PATHSAMPLE version rUnversioned directory
GetNodes> Will run 1 jobs per core
GetNodes> Number of simultaneous OPTIM jobs= 8
GetNodes> Following 8 nodes are available:
node-0-17
node-0-17
node-0-17
node-0-17
node-0-17
node-0-17
node-0-17
node-0-17
GetNodes> Working in directory /sharedscratch/wales/W6/MBPOL/pathsample
mysystem> hostname > currentnode
mysystem> rm currentnode
mysystem> sinfo --version | cut -c7-8 > slurmversion
mysystem> rm slurmversion
*************************************************************************************************
debug printing is ON
Running on 8 processors for distributed memory SLURM setup
Number of jobs per processor= 1
Sleep times between OPTIM job submissions (s)= 1.000000000 1.000000000
finite system (not bulk)
OPTIM system symbol: O
number of atoms or variables= 18
minimum number of connections for minima= 0
maximum number of ts searches to achieve this minimum value= 10
random number seed= 1
initial perturbation parameter single-ended transition state searches= 0.30000
energy difference criterion for distinguishing stationary points= 0.1000000000E-06
distance criterion for distinguishing stationary points= 0.3000000000E+00
inertia difference criterion for setup check= 0.1010000000E+02
sampling direction is a<-b
OPTIM executable: /sharedscratch/wales/OPTIM.gfortran/OPTIM
Temperature= 0.10000
Number of cycles for connections between local minima= 2
No Pfold iterations
Rate calculation will iteratively remove minima with 0 connections or fewer
path.info files will be read as min-sad-min triples
Pairs of minima will be chosen based upon pairs separated by less than 0.100E+11 starting from minima 1 2
*************************************************************************************************
setup> there are 1 A minima at locations:
1
setup> locations read for 1 min of type A
setup> there are 1 B minima at locations:
2
setup> locations read for 1 min of type B
mindouble> Increasing maximum number of minima to 52
mindouble> Increasing maximum number of minima to 104
mindouble> Increasing maximum number of minima to 208
mindouble> Increasing maximum number of minima to 416
mindouble> Increasing maximum number of minima to 832
mindouble> Increasing maximum number of minima to 1664
mindouble> Increasing maximum number of minima to 3328
setup> parameters read for 1729 min
setup> points for 1729 minima read from file points.min
tsdouble> Maximum number of ts increased to 20
tsdouble> Maximum number of ts increased to 40
tsdouble> Maximum number of ts increased to 80
tsdouble> Maximum number of ts increased to 160
tsdouble> Maximum number of ts increased to 320
tsdouble> Maximum number of ts increased to 640
tsdouble> Maximum number of ts increased to 1280
tsdouble> Maximum number of ts increased to 2560
setup> parameters read for 2245 ts
setup> Setting up ts pointers
setup> Checking ts moments of inertia
setup> Calculating rate constants
setup> Reading pairs.data
pairsdouble> Maximum number of pairs tried increased to 20
pairsdouble> Maximum number of pairs tried increased to 40
pairsdouble> Maximum number of pairs tried increased to 80
pairsdouble> Maximum number of pairs tried increased to 160
pairsdouble> Maximum number of pairs tried increased to 320
pairsdouble> Maximum number of pairs tried increased to 640
pairsdouble> Maximum number of pairs tried increased to 1280
setup> 800 pairs of minima already searched read from pairs.data
main> time spent in setup= 0.04446
cycle2> removing previous OPTIM files
mysystem> rm -f odata.*[0-9] > /dev/null
mysystem> rm -f convcheck.*[0-9] > /dev/null
mysystem> rm -f path.[0-9]*.xyz.*[0-9] > /dev/null
mysystem> rm -f EofS.*[0-9] > /dev/null
mysystem> rm -f OPTIM.connect.*[0-9] > /dev/null
mysystem> rm -f OPTIM.checksp.*[0-9] > /dev/null
mysystem> rm -f OPTIM.tssearch.*[0-9] > /dev/null
mysystem> rm -f path.info.*[0-9].done > /dev/null
mysystem> rm -f min.data.info.*[0-9] > /dev/null
mysystem> rm -f input.crd.*[0-9] > /dev/null
mysystem> rm -f start.*[0-9] > /dev/null
mysystem> rm -f finish.*[0-9] > /dev/null
mysystem> rm -f points1.inp.*[0-9] > /dev/null
mysystem> rm -f points2.inp.*[0-9] > /dev/null
mysystem> rm -f vector.dump.*[0-9] > /dev/null
mysystem> rm -f coords.*[0-9] > /dev/null
mysystem> rm -f path.xyz.*[0-9] > /dev/null
mysystem> rm -f points.final.*[0-9] > /dev/null
mysystem> rm -rf *tempcopyfiles > /dev/null
mysystem> rm -f submit_*[0-9]*sh > /dev/null
connectd> pair 1 and 3 already connected
connectd> pair 1 and 6 already connected
connectd> pair 1 and 7 already connected
connectd> pair 1 and 8 already connected
connectd> pair 1 and 10 already connected
connectd> pair 1 and 12 already connected
connectd> pair 1 and 13 already connected
connectd> pair 1 and 14 already connected
connectd> pair 1 and 15 already connected
connectd> pair 1 and 16 already connected
connectd> pair 1 and 17 already connected
connectd> pair 1 and 18 already connected
connectd> pair 1 and 20 already connected
connectd> pair 1 and 21 already connected
connectd> pair 1 and 22 already connected
connectd> pair 1 and 24 already connected
connectd> pair 1 and 25 already connected
connectd> pair 1 and 26 already connected
connectd> pair 1 and 27 already connected
connectd> pair 1 and 28 already connected
connectd> pair 1 and 29 already connected
connectd> pair 1 and 30 already connected
connectd> pair 1 and 31 already connected
connectd> pair 1 and 32 already connected
connectd> pair 1 and 33 already connected
connectd> pair 1 and 35 already connected
connectd> pair 1 and 36 already connected
connectd> pair 1 and 37 already connected
connectd> pair 1 and 38 already connected
connectd> pair 1 and 39 already connected
connectd> pair 1 and 40 already connected
connectd> pair 1 and 41 already connected
connectd> pair 1 and 42 already connected
connectd> pair 1 and 43 already connected
connectd> pair 1 and 44 already connected
connectd> pair 1 and 45 already connected
connectd> pair 1 and 46 already connected
connectd> pair 1 and 47 already connected
connectd> pair 1 and 48 already connected
connectd> pair 1 and 49 already connected
connectd> pair 1 and 50 already connected
connectd> pair 1 and 51 already connected
connectd> pair 1 and 52 already connected
connectd> pair 1 and 53 already connected
connectd> pair 1 and 54 already connected
connectd> pair 1 and 55 already connected
connectd> pair 1 and 56 already connected
connectd> pair 1 and 57 already connected
connectd> pair 1 and 58 already connected
connectd> pair 1 and 59 already connected
connectd> pair 1 and 60 already connected
connectd> pair 1 and 61 already connected
connectd> pair 1 and 62 already connected
connectd> pair 1 and 63 already connected
connectd> pair 1 and 64 already connected
connectd> pair 1 and 65 already connected
connectd> pair 1 and 66 already connected
connectd> pair 1 and 67 already connected
connectd> pair 1 and 68 already connected
connectd> pair 1 and 69 already connected
connectd> pair 1 and 70 already connected
connectd> pair 1 and 71 already connected
connectd> pair 1 and 72 already connected
connectd> pair 1 and 73 already connected
connectd> pair 1 and 74 already connected
connectd> pair 1 and 75 already connected
connectd> pair 1 and 76 already connected
connectd> pair 1 and 77 already connected
connectd> pair 1 and 78 already connected
connectd> pair 1 and 79 already connected
connectd> pair 1 and 80 already connected
connectd> pair 1 and 81 already connected
connectd> pair 1 and 82 already connected
connectd> pair 1 and 83 already connected
connectd> pair 1 and 84 already connected
connectd> pair 1 and 85 already connected
connectd> pair 1 and 86 already connected
connectd> pair 1 and 87 already connected
connectd> pair 1 and 88 already connected
connectd> pair 1 and 89 already connected
connectd> pair 1 and 90 already connected
connectd> pair 1 and 91 already connected
connectd> pair 1 and 92 already connected
connectd> pair 1 and 93 already connected
connectd> pair 1 and 94 already connected
connectd> pair 1 and 95 already connected
connectd> pair 1 and 96 already connected
connectd> pair 1 and 97 already connected
connectd> pair 1 and 98 already connected
connectd> pair 1 and 99 already connected
connectd> pair 1 and 100 already connected
connectd> pair 1 and 102 already connected
connectd> pair 1 and 103 already connected
connectd> pair 1 and 104 already connected
connectd> pair 1 and 105 already connected
connectd> pair 1 and 106 already connected
connectd> pair 1 and 107 already connected
connectd> pair 1 and 108 already connected
connectd> pair 1 and 109 already connected
connectd> pair 1 and 111 already connected
connectd> pair 1 and 112 already connected
connectd> pair 1 and 113 already connected
connectd> pair 1 and 114 already connected
connectd> pair 1 and 115 already connected
connectd> pair 1 and 116 already connected
connectd> pair 1 and 117 already connected
connectd> pair 1 and 118 already connected
connectd> pair 1 and 119 already connected
connectd> pair 1 and 120 already connected
connectd> pair 1 and 121 already connected
connectd> pair 1 and 122 already connected
connectd> pair 1 and 123 already connected
connectd> pair 1 and 124 already connected
connectd> pair 1 and 125 already connected
connectd> pair 1 and 126 already connected
connectd> pair 1 and 127 already connected
connectd> pair 1 and 128 already connected
connectd> pair 1 and 129 already connected
connectd> pair 1 and 130 already connected
connectd> pair 1 and 131 already connected
connectd> pair 1 and 132 already connected
connectd> pair 1 and 133 already connected
connectd> pair 1 and 134 already connected
connectd> pair 1 and 135 already connected
connectd> pair 1 and 136 already connected
connectd> pair 1 and 137 already connected
connectd> pair 1 and 138 already connected
connectd> pair 1 and 139 already connected
connectd> pair 1 and 140 already connected
connectd> pair 1 and 141 already connected
connectd> pair 1 and 142 already connected
connectd> pair 1 and 143 already connected
connectd> pair 1 and 144 already connected
connectd> pair 1 and 145 already connected
connectd> pair 1 and 146 already connected
connectd> pair 1 and 147 already connected
connectd> pair 1 and 148 already connected
connectd> pair 1 and 149 already connected
connectd> pair 1 and 150 already connected
connectd> pair 1 and 151 already connected
connectd> pair 1 and 152 already connected
connectd> pair 1 and 153 already connected
connectd> pair 1 and 154 already connected
connectd> pair 1 and 155 already connected
connectd> pair 1 and 156 already connected
connectd> pair 1 and 157 already connected
connectd> pair 1 and 158 already connected
connectd> pair 1 and 159 already connected
connectd> pair 1 and 160 already connected
connectd> pair 1 and 161 already connected
connectd> pair 1 and 162 already connected
connectd> pair 1 and 163 already connected
connectd> pair 1 and 164 already connected
connectd> pair 1 and 165 already connected
connectd> pair 1 and 166 already connected
connectd> pair 1 and 167 already connected
connectd> pair 1 and 168 already connected
connectd> pair 1 and 169 already connected
connectd> pair 1 and 170 already connected
connectd> pair 1 and 171 already connected
connectd> pair 1 and 173 already connected
connectd> pair 1 and 174 already connected
connectd> pair 1 and 175 already connected
connectd> pair 1 and 176 already connected
connectd> pair 1 and 177 already connected
connectd> pair 1 and 178 already connected
connectd> pair 1 and 179 already connected
connectd> pair 1 and 180 already connected
connectd> pair 1 and 181 already connected
connectd> pair 1 and 182 already connected
connectd> pair 1 and 183 already connected
connectd> pair 1 and 184 already connected
connectd> pair 1 and 185 already connected
connectd> pair 1 and 186 already connected
connectd> pair 1 and 187 already connected
connectd> pair 1 and 188 already connected
connectd> pair 1 and 189 already connected
connectd> pair 1 and 190 already connected
connectd> pair 1 and 191 already connected
connectd> pair 1 and 192 already connected
connectd> pair 1 and 193 already connected
connectd> pair 1 and 194 already connected
connectd> pair 1 and 195 already connected
connectd> pair 1 and 196 already connected
connectd> pair 1 and 197 already connected
connectd> pair 1 and 198 already connected
connectd> pair 1 and 199 already connected
connectd> pair 1 and 200 already connected
connectd> pair 1 and 201 already connected
connectd> pair 1 and 202 already connected
connectd> pair 1 and 203 already connected
connectd> pair 1 and 204 already connected
connectd> pair 1 and 205 already connected
connectd> pair 1 and 206 already connected
connectd> pair 1 and 207 already connected
connectd> pair 1 and 208 already connected
connectd> pair 1 and 209 already connected
connectd> pair 1 and 210 already connected
connectd> pair 1 and 211 already connected
connectd> pair 1 and 212 already connected
connectd> pair 1 and 213 already connected
connectd> pair 1 and 214 already connected
connectd> pair 1 and 215 already connected
connectd> pair 1 and 216 already connected
connectd> pair 1 and 217 already connected
connectd> pair 1 and 218 already connected
connectd> pair 1 and 219 already connected
connectd> pair 1 and 220 already connected
connectd> pair 1 and 221 already connected
connectd> pair 1 and 222 already connected
connectd> pair 1 and 223 already connected
connectd> pair 1 and 224 already connected
connectd> pair 1 and 225 already connected
connectd> pair 1 and 226 already connected
connectd> pair 1 and 227 already connected
connectd> pair 1 and 228 already connected
connectd> pair 1 and 229 already connected
connectd> pair 1 and 230 already connected
connectd> pair 1 and 231 already connected
connectd> pair 1 and 232 already connected
connectd> pair 1 and 233 already connected
connectd> pair 1 and 234 already connected
connectd> pair 1 and 235 already connected
connectd> pair 1 and 236 already connected
connectd> pair 1 and 237 already connected
connectd> pair 1 and 238 already connected
connectd> pair 1 and 239 already connected
connectd> pair 1 and 240 already connected
connectd> pair 1 and 241 already connected
connectd> pair 1 and 242 already connected
connectd> pair 1 and 243 already connected
connectd> pair 1 and 244 already connected
connectd> pair 1 and 245 already connected
connectd> pair 1 and 246 already connected
connectd> pair 1 and 247 already connected
connectd> pair 1 and 248 already connected
connectd> pair 1 and 251 already connected
connectd> pair 1 and 253 already connected
connectd> pair 1 and 254 already connected
connectd> pair 1 and 255 already connected
connectd> pair 1 and 256 already connected
connectd> pair 1 and 257 already connected
connectd> pair 1 and 258 already connected
connectd> pair 1 and 260 already connected
connectd> pair 1 and 261 already connected
connectd> pair 1 and 262 already connected
connectd> pair 1 and 263 already connected
connectd> pair 1 and 264 already connected
connectd> pair 1 and 265 already connected
connectd> pair 1 and 267 already connected
connectd> pair 1 and 268 already connected
connectd> pair 1 and 269 already connected
connectd> pair 1 and 270 already connected
connectd> pair 1 and 272 already connected
connectd> pair 1 and 273 already connected
connectd> pair 1 and 274 already connected
connectd> pair 1 and 275 already connected
connectd> pair 1 and 276 already connected
connectd> pair 1 and 277 already connected
connectd> pair 1 and 278 already connected
connectd> pair 1 and 279 already connected
connectd> pair 1 and 280 already connected
connectd> pair 1 and 281 already connected
connectd> pair 1 and 282 already connected
connectd> pair 1 and 283 already connected
connectd> pair 1 and 284 already connected
connectd> pair 1 and 285 already connected
connectd> pair 1 and 286 already connected
connectd> pair 1 and 288 already connected
connectd> pair 1 and 289 already connected
connectd> pair 1 and 290 already connected
connectd> pair 1 and 291 already connected
connectd> pair 1 and 292 already connected
connectd> pair 1 and 293 already connected
connectd> pair 1 and 294 already connected
connectd> pair 1 and 295 already connected
connectd> pair 1 and 297 already connected
connectd> pair 1 and 298 already connected
connectd> pair 1 and 299 already connected
connectd> pair 1 and 300 already connected
connectd> pair 1 and 301 already connected
connectd> pair 1 and 302 already connected
connectd> pair 1 and 303 already connected
connectd> pair 1 and 304 already connected
connectd> pair 1 and 305 already connected
connectd> pair 1 and 306 already connected
connectd> pair 1 and 307 already connected
connectd> pair 1 and 308 already connected
connectd> pair 1 and 309 already connected
connectd> pair 1 and 312 already connected
connectd> pair 1 and 313 already connected
connectd> pair 1 and 314 already connected
connectd> pair 1 and 315 already connected
connectd> pair 1 and 316 already connected
connectd> pair 1 and 317 already connected
connectd> pair 1 and 318 already connected
connectd> pair 1 and 319 already connected
connectd> pair 1 and 320 already connected
connectd> pair 1 and 321 already connected
connectd> pair 1 and 322 already connected
connectd> pair 1 and 323 already connected
connectd> pair 1 and 324 already connected
connectd> pair 1 and 325 already connected
connectd> pair 1 and 326 already connected
connectd> pair 1 and 327 already connected
connectd> pair 1 and 328 already connected
connectd> pair 1 and 329 already connected
connectd> pair 1 and 330 already connected
connectd> pair 1 and 331 already connected
connectd> pair 1 and 332 already connected
connectd> pair 1 and 333 already connected
connectd> pair 1 and 334 already connected
connectd> pair 1 and 335 already connected
connectd> pair 1 and 336 already connected
connectd> pair 1 and 337 already connected
connectd> pair 1 and 338 already connected
connectd> pair 1 and 339 already connected
connectd> pair 1 and 340 already connected
connectd> pair 1 and 341 already connected
connectd> pair 1 and 342 already connected
connectd> pair 1 and 343 already connected
connectd> pair 1 and 344 already connected
connectd> pair 1 and 345 already connected
connectd> pair 1 and 346 already connected
connectd> pair 1 and 347 already connected
connectd> pair 1 and 348 already connected
connectd> pair 1 and 349 already connected
connectd> pair 1 and 350 already connected
connectd> pair 1 and 351 already connected
connectd> pair 1 and 353 already connected
connectd> pair 1 and 354 already connected
connectd> pair 1 and 355 already connected
connectd> pair 1 and 356 already connected
connectd> pair 1 and 357 already connected
connectd> pair 1 and 358 already connected
connectd> pair 1 and 359 already connected
connectd> pair 1 and 360 already connected
connectd> pair 1 and 361 already connected
connectd> pair 1 and 362 already connected
connectd> pair 1 and 363 already connected
connectd> pair 1 and 364 already connected
connectd> pair 1 and 365 already connected
connectd> pair 1 and 366 already connected
connectd> pair 1 and 367 already connected
connectd> pair 1 and 368 already connected
connectd> pair 1 and 369 already connected
connectd> pair 1 and 370 already connected
connectd> pair 1 and 371 already connected
connectd> pair 1 and 372 already connected
connectd> pair 1 and 373 already connected
connectd> pair 1 and 374 already connected
connectd> pair 1 and 375 already connected
connectd> pair 1 and 376 already connected
connectd> pair 1 and 377 already connected
connectd> pair 1 and 378 already connected
connectd> pair 1 and 379 already connected
connectd> pair 1 and 380 already connected
connectd> pair 1 and 381 already connected
connectd> pair 1 and 382 already connected
connectd> pair 1 and 383 already connected
connectd> pair 1 and 384 already connected
connectd> pair 1 and 385 already connected
connectd> pair 1 and 386 already connected
connectd> pair 1 and 387 already connected
connectd> pair 1 and 388 already connected
connectd> pair 1 and 389 already connected
connectd> pair 1 and 390 already connected
connectd> pair 1 and 391 already connected
connectd> pair 1 and 392 already connected
connectd> pair 1 and 393 already connected
connectd> pair 1 and 394 already connected
connectd> pair 1 and 395 already connected
connectd> pair 1 and 396 already connected
connectd> pair 1 and 397 already connected
connectd> pair 1 and 398 already connected
connectd> pair 1 and 399 already connected
connectd> pair 1 and 400 already connected
connectd> pair 1 and 401 already connected
connectd> pair 1 and 402 already connected
connectd> pair 1 and 403 already connected
connectd> pair 1 and 404 already connected
connectd> pair 1 and 405 already connected
connectd> pair 1 and 406 already connected
connectd> pair 1 and 407 already connected
connectd> pair 1 and 408 already connected
connectd> pair 1 and 409 already connected
connectd> pair 1 and 410 already connected
connectd> pair 1 and 411 already connected
connectd> pair 1 and 412 already connected
connectd> pair 1 and 413 already connected
connectd> pair 1 and 414 already connected
connectd> pair 1 and 415 already connected
connectd> pair 1 and 416 already connected
connectd> pair 1 and 417 already connected
connectd> pair 1 and 418 already connected
connectd> pair 1 and 419 already connected
connectd> pair 1 and 420 already connected
connectd> pair 1 and 421 already connected
connectd> pair 1 and 422 already connected
connectd> pair 1 and 423 already connected
connectd> pair 1 and 424 already connected
connectd> pair 1 and 425 already connected
connectd> pair 1 and 426 already connected
connectd> pair 1 and 427 already connected
connectd> pair 1 and 428 already connected
connectd> pair 1 and 429 already connected
connectd> pair 1 and 430 already connected
connectd> pair 1 and 431 already connected
connectd> pair 1 and 432 already connected
connectd> pair 1 and 433 already connected
connectd> pair 1 and 434 already connected
connectd> pair 1 and 435 already connected
connectd> pair 1 and 437 already connected
connectd> pair 1 and 438 already connected
connectd> pair 1 and 439 already connected
connectd> pair 1 and 440 already connected
connectd> pair 1 and 441 already connected
connectd> pair 1 and 442 already connected
connectd> pair 1 and 443 already connected
connectd> pair 1 and 444 already connected
connectd> pair 1 and 445 already connected
connectd> pair 1 and 446 already connected
connectd> pair 1 and 447 already connected
connectd> pair 1 and 448 already connected
connectd> pair 1 and 449 already connected
connectd> pair 1 and 450 already connected
connectd> pair 1 and 451 already connected
connectd> pair 1 and 452 already connected
connectd> pair 1 and 453 already connected
connectd> pair 1 and 454 already connected
connectd> pair 1 and 455 already connected
connectd> pair 1 and 456 already connected
connectd> pair 1 and 457 already connected
connectd> pair 1 and 458 already connected
connectd> pair 1 and 459 already connected
connectd> pair 1 and 460 already connected
connectd> pair 1 and 461 already connected
connectd> pair 1 and 463 already connected
connectd> pair 1 and 464 already connected
connectd> pair 1 and 465 already connected
connectd> pair 1 and 466 already connected
connectd> pair 1 and 467 already connected
connectd> pair 1 and 468 already connected
connectd> pair 1 and 469 already connected
connectd> pair 1 and 470 already connected
connectd> pair 1 and 471 already connected
connectd> pair 1 and 472 already connected
connectd> pair 1 and 473 already connected
connectd> pair 1 and 474 already connected
connectd> pair 1 and 475 already connected
connectd> pair 1 and 476 already connected
connectd> pair 1 and 477 already connected
connectd> pair 1 and 478 already connected
connectd> pair 1 and 479 already connected
connectd> pair 1 and 480 already connected
connectd> pair 1 and 481 already connected
connectd> pair 1 and 482 already connected
connectd> pair 1 and 483 already connected
connectd> pair 1 and 484 already connected
connectd> pair 1 and 485 already connected
connectd> pair 1 and 486 already connected
connectd> pair 1 and 487 already connected
connectd> pair 1 and 488 already connected
connectd> pair 1 and 489 already connected
connectd> pair 1 and 490 already connected
connectd> pair 1 and 491 already connected
connectd> pair 1 and 492 already connected
connectd> pair 1 and 493 already connected
connectd> pair 1 and 494 already connected
connectd> pair 1 and 495 already connected
connectd> pair 1 and 496 already connected
connectd> pair 1 and 497 already connected
connectd> pair 1 and 498 already connected
connectd> pair 1 and 499 already connected
connectd> pair 1 and 500 already connected
connectd> pair 1 and 501 already connected
connectd> pair 1 and 502 already connected
connectd> pair 1 and 503 already connected
connectd> pair 1 and 504 already connected
connectd> pair 1 and 505 already connected
connectd> pair 1 and 506 already connected
connectd> pair 1 and 507 already connected
connectd> pair 1 and 508 already connected
connectd> pair 1 and 509 already connected
connectd> pair 1 and 510 already connected
connectd> pair 1 and 511 already connected
connectd> pair 1 and 512 already connected
connectd> pair 1 and 513 already connected
connectd> pair 1 and 514 already connected
connectd> pair 1 and 515 already connected
connectd> pair 1 and 516 already connected
connectd> pair 1 and 517 already connected
connectd> pair 1 and 518 already connected
connectd> pair 1 and 519 already connected
connectd> pair 1 and 520 already connected
connectd> pair 1 and 521 already connected
connectd> pair 1 and 522 already connected
connectd> pair 1 and 523 already connected
connectd> pair 1 and 524 already connected
connectd> pair 1 and 525 already connected
connectd> pair 1 and 526 already connected
connectd> pair 1 and 527 already connected
connectd> pair 1 and 528 already connected
connectd> pair 1 and 529 already connected
connectd> pair 1 and 530 already connected
connectd> pair 1 and 531 already connected
connectd> pair 1 and 532 already connected
connectd> pair 1 and 533 already connected
connectd> pair 1 and 534 already connected
connectd> pair 1 and 535 already connected
connectd> pair 1 and 536 already connected
connectd> pair 1 and 538 already connected
connectd> pair 1 and 539 already connected
connectd> pair 1 and 540 already connected
connectd> pair 1 and 541 already connected
connectd> pair 1 and 542 already connected
connectd> pair 1 and 543 already connected
connectd> pair 1 and 544 already connected
connectd> pair 1 and 545 already connected
connectd> pair 1 and 546 already connected
connectd> pair 1 and 547 already connected
connectd> pair 1 and 548 already connected
connectd> pair 1 and 549 already connected
connectd> pair 1 and 551 already connected
connectd> pair 1 and 552 already connected
connectd> pair 1 and 553 already connected
connectd> pair 1 and 554 already connected
connectd> pair 1 and 555 already connected
connectd> pair 1 and 556 already connected
connectd> pair 1 and 557 already connected
connectd> pair 1 and 558 already connected
connectd> pair 1 and 559 already connected
connectd> pair 1 and 560 already connected
connectd> pair 1 and 561 already connected
connectd> pair 1 and 562 already connected
connectd> pair 1 and 563 already connected
connectd> pair 1 and 564 already connected
connectd> pair 1 and 565 already connected
connectd> pair 1 and 566 already connected
connectd> pair 1 and 567 already connected
connectd> pair 1 and 568 already connected
connectd> pair 1 and 569 already connected
connectd> pair 1 and 570 already connected
connectd> pair 1 and 571 already connected
connectd> pair 1 and 572 already connected
connectd> pair 1 and 573 already connected
connectd> pair 1 and 574 already connected
connectd> pair 1 and 575 already connected
connectd> pair 1 and 576 already connected
connectd> pair 1 and 577 already connected
connectd> pair 1 and 578 already connected
connectd> pair 1 and 579 already connected
connectd> pair 1 and 580 already connected
connectd> pair 1 and 581 already connected
connectd> pair 1 and 582 already connected
connectd> pair 1 and 584 already connected
connectd> pair 1 and 585 already connected
connectd> pair 1 and 586 already connected
connectd> pair 1 and 587 already connected
connectd> pair 1 and 588 already connected
connectd> pair 1 and 589 already connected
connectd> pair 1 and 590 already connected
connectd> pair 1 and 591 already connected
connectd> pair 1 and 592 already connected
connectd> pair 1 and 593 already connected
connectd> pair 1 and 594 already connected
connectd> pair 1 and 595 already connected
connectd> pair 1 and 596 already connected
connectd> pair 1 and 597 already connected
connectd> pair 1 and 598 already connected
connectd> pair 1 and 599 already connected
connectd> pair 1 and 600 already connected
connectd> pair 1 and 601 already connected
connectd> pair 1 and 602 already connected
connectd> pair 1 and 603 already connected
connectd> pair 1 and 604 already connected
connectd> pair 1 and 605 already connected
connectd> pair 1 and 606 already connected
connectd> pair 1 and 607 already connected
connectd> pair 1 and 608 already connected
connectd> pair 1 and 609 already connected
connectd> pair 1 and 610 already connected
connectd> pair 1 and 611 already connected
connectd> pair 1 and 612 already connected
connectd> pair 1 and 613 already connected
connectd> pair 1 and 614 already connected
connectd> pair 1 and 615 already connected
connectd> pair 1 and 616 already connected
connectd> pair 1 and 617 already connected
connectd> pair 1 and 618 already connected
connectd> pair 1 and 620 already connected
connectd> pair 1 and 621 already connected
connectd> pair 1 and 622 already connected
connectd> pair 1 and 623 already connected
connectd> pair 1 and 624 already connected
connectd> pair 1 and 625 already connected
connectd> pair 1 and 626 already connected
connectd> pair 1 and 627 already connected
connectd> pair 1 and 628 already connected
connectd> pair 1 and 629 already connected
connectd> pair 1 and 630 already connected
connectd> pair 1 and 631 already connected
connectd> pair 1 and 632 already connected
connectd> pair 1 and 633 already connected
connectd> pair 1 and 634 already connected
connectd> pair 1 and 635 already connected
connectd> pair 1 and 636 already connected
connectd> pair 1 and 637 already connected
connectd> pair 1 and 638 already connected
connectd> pair 1 and 639 already connected
connectd> pair 1 and 640 already connected
connectd> pair 1 and 641 already connected
connectd> pair 1 and 642 already connected
connectd> pair 1 and 643 already connected
connectd> pair 1 and 644 already connected
connectd> pair 1 and 645 already connected
connectd> pair 1 and 646 already connected
connectd> pair 1 and 647 already connected
connectd> pair 1 and 648 already connected
connectd> pair 1 and 649 already connected
connectd> pair 1 and 650 already connected
connectd> pair 1 and 651 already connected
connectd> pair 1 and 652 already connected
connectd> pair 1 and 653 already connected
connectd> pair 1 and 654 already connected
connectd> pair 1 and 655 already connected
connectd> pair 1 and 656 already connected
connectd> pair 1 and 657 already connected
connectd> pair 1 and 658 already connected
connectd> pair 1 and 659 already connected
connectd> pair 1 and 660 already connected
connectd> pair 1 and 661 already connected
connectd> pair 1 and 662 already connected
connectd> pair 1 and 663 already connected
connectd> pair 1 and 664 already connected
connectd> pair 1 and 665 already connected
connectd> pair 1 and 666 already connected
connectd> pair 1 and 667 already connected
connectd> pair 1 and 668 already connected
connectd> pair 1 and 669 already connected
connectd> pair 1 and 670 already connected
connectd> pair 1 and 671 already connected
connectd> pair 1 and 672 already connected
connectd> pair 1 and 673 already connected
connectd> pair 1 and 674 already connected
connectd> pair 1 and 675 already connected
connectd> pair 1 and 676 already connected
connectd> pair 1 and 677 already connected
connectd> pair 1 and 678 already connected
connectd> pair 1 and 679 already connected
connectd> pair 1 and 680 already connected
connectd> pair 1 and 681 already connected
connectd> pair 1 and 682 already connected
connectd> pair 1 and 683 already connected
connectd> pair 1 and 684 already connected
connectd> pair 1 and 685 already connected
connectd> pair 1 and 686 already connected
connectd> pair 1 and 687 already connected
connectd> pair 1 and 688 already connected
connectd> pair 1 and 689 already connected
connectd> pair 1 and 690 already connected
connectd> pair 1 and 691 already connected
connectd> pair 1 and 692 already connected
connectd> pair 1 and 693 already connected
connectd> pair 1 and 694 already connected
connectd> pair 1 and 695 already connected
connectd> pair 1 and 696 already connected
connectd> pair 1 and 697 already connected
connectd> pair 1 and 698 already connected
connectd> pair 1 and 699 already connected
connectd> pair 1 and 701 already connected
connectd> pair 1 and 702 already connected
connectd> pair 1 and 703 already connected
connectd> pair 1 and 704 already connected
connectd> pair 1 and 705 already connected
connectd> pair 1 and 706 already connected
connectd> pair 1 and 707 already connected
connectd> pair 1 and 708 already connected
connectd> pair 1 and 709 already connected
connectd> pair 1 and 710 already connected
connectd> pair 1 and 711 already connected
connectd> pair 1 and 712 already connected
connectd> pair 1 and 713 already connected
connectd> pair 1 and 714 already connected
connectd> pair 1 and 715 already connected
connectd> pair 1 and 716 already connected
connectd> pair 1 and 717 already connected
connectd> pair 1 and 718 already connected
connectd> pair 1 and 719 already connected
connectd> pair 1 and 720 already connected
connectd> pair 1 and 721 already connected
connectd> pair 1 and 722 already connected
connectd> pair 1 and 723 already connected
connectd> pair 1 and 724 already connected
connectd> pair 1 and 725 already connected
connectd> pair 1 and 726 already connected
connectd> pair 1 and 727 already connected
connectd> pair 1 and 728 already connected
connectd> pair 1 and 729 already connected
connectd> pair 1 and 730 already connected
connectd> pair 1 and 731 already connected
connectd> pair 1 and 732 already connected
connectd> pair 1 and 733 already connected
connectd> pair 1 and 734 already connected
connectd> pair 1 and 735 already connected
connectd> pair 1 and 736 already connected
connectd> pair 1 and 737 already connected
connectd> pair 1 and 738 already connected
connectd> pair 1 and 739 already connected
connectd> pair 1 and 740 already connected
connectd> pair 1 and 741 already connected
connectd> pair 1 and 742 already connected
connectd> pair 1 and 743 already connected
connectd> pair 1 and 744 already connected
connectd> pair 1 and 745 already connected
connectd> pair 1 and 746 already connected
connectd> pair 1 and 747 already connected
connectd> pair 1 and 748 already connected
connectd> pair 1 and 749 already connected
connectd> pair 1 and 750 already connected
connectd> pair 1 and 751 already connected
connectd> pair 1 and 752 already connected
connectd> pair 1 and 753 already connected
connectd> pair 1 and 754 already connected
connectd> pair 1 and 755 already connected
connectd> pair 1 and 756 already connected
connectd> pair 1 and 757 already connected
connectd> pair 1 and 758 already connected
connectd> pair 1 and 759 already connected
connectd> pair 1 and 760 already connected
connectd> pair 1 and 761 already connected
connectd> pair 1 and 762 already connected
connectd> pair 1 and 763 already connected
connectd> pair 1 and 764 already connected
connectd> pair 1 and 765 already connected
connectd> pair 1 and 766 already connected
connectd> pair 1 and 767 already connected
connectd> pair 1 and 768 already connected
connectd> pair 1 and 769 already connected
connectd> pair 1 and 770 already connected
connectd> pair 1 and 771 already connected
connectd> pair 1 and 772 already connected
connectd> pair 1 and 773 already connected
connectd> pair 1 and 774 already connected
connectd> pair 1 and 775 already connected
connectd> pair 1 and 776 already connected
connectd> pair 1 and 777 already connected
connectd> pair 1 and 778 already connected
connectd> pair 1 and 779 already connected
connectd> pair 1 and 780 already connected
connectd> pair 1 and 781 already connected
connectd> pair 1 and 782 already connected
connectd> pair 1 and 783 already connected
connectd> pair 1 and 784 already connected
connectd> pair 1 and 785 already connected
connectd> pair 1 and 786 already connected
connectd> pair 1 and 787 already connected
connectd> pair 1 and 788 already connected
connectd> pair 1 and 789 already connected
connectd> pair 1 and 790 already connected
connectd> pair 1 and 791 already connected
connectd> pair 1 and 792 already connected
connectd> pair 1 and 793 already connected
connectd> pair 1 and 794 already connected
connectd> pair 1 and 795 already connected
connectd> pair 1 and 796 already connected
connectd> pair 1 and 797 already connected
connectd> pair 1 and 798 already connected
connectd> pair 1 and 799 already connected
connectd> pair 1 and 800 already connected
connectd> pair 1 and 801 already connected
connectd> pair 1 and 802 already connected
connectd> pair 1 and 803 already connected
connectd> pair 1 and 804 already connected
connectd> pair 1 and 805 already connected
connectd> pair 1 and 806 already connected
connectd> pair 1 and 807 already connected
connectd> pair 1 and 808 already connected
connectd> pair 1 and 809 already connected
connectd> pair 1 and 810 already connected
connectd> pair 1 and 811 already connected
connectd> pair 1 and 812 already connected
connectd> pair 1 and 813 already connected
connectd> pair 1 and 814 already connected
connectd> pair 1 and 815 already connected
connectd> pair 1 and 816 already connected
connectd> pair 1 and 817 already connected
connectd> pair 1 and 818 already connected
connectd> pair 1 and 819 already connected
connectd> pair 1 and 820 already connected
connectd> pair 1 and 821 already connected
connectd> pair 1 and 822 already connected
connectd> connection 1 pair 1 and 823 distance= 8.001229392
connectd> connection 2 pair 1 and 824 distance= 8.001116733
connectd> connection 3 pair 1 and 825 distance= 6.294889641
connectd> connection 4 pair 1 and 826 distance= 6.340503786
connectd> connection 5 pair 1 and 827 distance= 4.235904993
connectd> connection 6 pair 1 and 828 distance= 3.821806140
connectd> connection 7 pair 1 and 829 distance= 5.236474170
connectd> connection 8 pair 1 and 830 distance= 4.939839667
connectd> Number of available connection pairs to try= 8
getrpair> connecting minima 1 and 823 pairs used= 1 remaining= 7 total pairs= 800
mysystem> cat odata.connect > odata.1
cycle2> forked connect run process id= 117469 minima 1 823
mysystem> mv odata.1 odata.117469
mysystem> mv finish.1 finish.117469
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117469
slurmsubmit> directory and minima: 117469.0.10408-tempcopyfiles 1 823
mysystem> mkdir 117469.0.10408-tempcopyfiles
mysystem> cp *.117469 117469.0.10408-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117469.0.10408-tempcopyfiles ; mv odata.117469 odata; mv start.117469 start 2>/dev/null ; mv finish.117469 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117469 ; cp path.info ../path.info.117469
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.10408.sh
getrpair> connecting minima 1 and 824 pairs used= 2 remaining= 6 total pairs= 801
mysystem> cat odata.connect > odata.2
cycle2> forked connect run process id= 117503 minima 1 824
mysystem> mv odata.2 odata.117503
mysystem> mv finish.2 finish.117503
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117503
slurmsubmit> directory and minima: 117503.0.25411-tempcopyfiles 1 824
mysystem> mkdir 117503.0.25411-tempcopyfiles
mysystem> cp *.117503 117503.0.25411-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117503.0.25411-tempcopyfiles ; mv odata.117503 odata; mv start.117503 start 2>/dev/null ; mv finish.117503 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117503 ; cp path.info ../path.info.117503
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.25411.sh
getrpair> connecting minima 1 and 825 pairs used= 3 remaining= 5 total pairs= 802
mysystem> cat odata.connect > odata.3
cycle2> forked connect run process id= 117536 minima 1 825
mysystem> mv odata.3 odata.117536
mysystem> mv finish.3 finish.117536
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117536
slurmsubmit> directory and minima: 117536.0.74021-tempcopyfiles 1 825
mysystem> mkdir 117536.0.74021-tempcopyfiles
mysystem> cp *.117536 117536.0.74021-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117536.0.74021-tempcopyfiles ; mv odata.117536 odata; mv start.117536 start 2>/dev/null ; mv finish.117536 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117536 ; cp path.info ../path.info.117536
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.74021.sh
getrpair> connecting minima 1 and 826 pairs used= 4 remaining= 4 total pairs= 803
mysystem> cat odata.connect > odata.4
cycle2> forked connect run process id= 117569 minima 1 826
mysystem> mv odata.4 odata.117569
mysystem> mv finish.4 finish.117569
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117569
slurmsubmit> directory and minima: 117569.0.29157-tempcopyfiles 1 826
mysystem> mkdir 117569.0.29157-tempcopyfiles
mysystem> cp *.117569 117569.0.29157-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117569.0.29157-tempcopyfiles ; mv odata.117569 odata; mv start.117569 start 2>/dev/null ; mv finish.117569 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117569 ; cp path.info ../path.info.117569
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.29157.sh
getrpair> connecting minima 1 and 827 pairs used= 5 remaining= 3 total pairs= 804
mysystem> cat odata.connect > odata.5
cycle2> forked connect run process id= 117602 minima 1 827
mysystem> mv odata.5 odata.117602
mysystem> mv finish.5 finish.117602
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117602
slurmsubmit> directory and minima: 117602.0.68076-tempcopyfiles 1 827
mysystem> mkdir 117602.0.68076-tempcopyfiles
mysystem> cp *.117602 117602.0.68076-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117602.0.68076-tempcopyfiles ; mv odata.117602 odata; mv start.117602 start 2>/dev/null ; mv finish.117602 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117602 ; cp path.info ../path.info.117602
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.68076.sh
getrpair> connecting minima 1 and 828 pairs used= 6 remaining= 2 total pairs= 805
mysystem> cat odata.connect > odata.6
cycle2> forked connect run process id= 117635 minima 1 828
mysystem> mv odata.6 odata.117635
mysystem> mv finish.6 finish.117635
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117635
slurmsubmit> directory and minima: 117635.0.89290-tempcopyfiles 1 828
mysystem> mkdir 117635.0.89290-tempcopyfiles
mysystem> cp *.117635 117635.0.89290-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117635.0.89290-tempcopyfiles ; mv odata.117635 odata; mv start.117635 start 2>/dev/null ; mv finish.117635 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117635 ; cp path.info ../path.info.117635
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.89290.sh
getrpair> connecting minima 1 and 829 pairs used= 7 remaining= 1 total pairs= 806
mysystem> cat odata.connect > odata.7
cycle2> forked connect run process id= 117668 minima 1 829
mysystem> mv odata.7 odata.117668
mysystem> mv finish.7 finish.117668
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117668
slurmsubmit> directory and minima: 117668.0.04540-tempcopyfiles 1 829
mysystem> mkdir 117668.0.04540-tempcopyfiles
mysystem> cp *.117668 117668.0.04540-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117668.0.04540-tempcopyfiles ; mv odata.117668 odata; mv start.117668 start 2>/dev/null ; mv finish.117668 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117668 ; cp path.info ../path.info.117668
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.04540.sh
getrpair> connecting minima 1 and 830 pairs used= 8 remaining= 0 total pairs= 807
mysystem> cat odata.connect > odata.8
cycle2> forked connect run process id= 117701 minima 1 830
mysystem> mv odata.8 odata.117701
mysystem> mv finish.8 finish.117701
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117701
slurmsubmit> directory and minima: 117701.0.66578-tempcopyfiles 1 830
mysystem> mkdir 117701.0.66578-tempcopyfiles
mysystem> cp *.117701 117701.0.66578-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117701.0.66578-tempcopyfiles ; mv odata.117701 odata; mv start.117701 start 2>/dev/null ; mv finish.117701 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117701 ; cp path.info ../path.info.117701
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.66578.sh
cycle2> PID 117602 has finished with exit status 0
cycle2> PID 117602 has finished on cpu 5
cycle2> analysing result of search 1 on CPU 5 for process id 117602
getallpaths> number of triples= 3 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2245
getallpaths> path minimum 1 is database minimum 239
getallpaths> path ts 1 energy matches database ts 483
getallpaths> path minimum 2 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147226 -45.3745310922800
getallpaths> old: -44.5062097147142 -45.3745310923214
getallpaths> doing triple number 2 number of minima and ts= 1729 2245
getallpaths> path minimum 3 is database minimum 239
getallpaths> path ts 2 energy matches database ts 2141
getallpaths> path minimum 4 is database minimum 827
getallpaths> assigning + to - and - to +, energies are:
getallpaths> new: -44.5062097147465 -43.9819798386468
getallpaths> old: -44.5062097147142 -43.9819798387101
getallpaths> doing triple number 3 number of minima and ts= 1729 2245
getallpaths> path minimum 5 is database minimum 5
getallpaths> path ts 3 energy matches database ts 4
getallpaths> path minimum 6 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923569 -45.9398026651041
getallpaths> old: -45.3745310923214 -45.9398026650620
mysystem> mv path.info.117602 path.info.117602.done
connectd> connection 1 pair 1 and 831 distance= 6.250942817
connectd> connection 2 pair 1 and 832 distance= 6.338709014
connectd> connection 3 pair 1 and 833 distance= 4.011573049
connectd> connection 4 pair 1 and 834 distance= 4.359495070
connectd> connection 5 pair 1 and 835 distance= 6.400838014
connectd> connection 6 pair 1 and 836 distance= 4.417502146
connectd> connection 7 pair 1 and 837 distance= 5.798111984
connectd> connection 8 pair 1 and 838 distance= 8.412065950
connectd> Number of available connection pairs to try= 8
getrpair> connecting minima 1 and 831 pairs used= 1 remaining= 7 total pairs= 808
mysystem> cat odata.connect > odata.5
mysystem> mv odata.5 odata.117810
mysystem> mv finish.5 finish.117810
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117810
slurmsubmit> directory and minima: 117810.0.05124-tempcopyfiles 1 831
mysystem> mkdir 117810.0.05124-tempcopyfiles
mysystem> cp *.117810 117810.0.05124-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117810.0.05124-tempcopyfiles ; mv odata.117810 odata; mv start.117810 start 2>/dev/null ; mv finish.117810 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117810 ; cp path.info ../path.info.117810
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.05124.sh
cycle2> forked connect run process id= 117810 minima 1 831
cycle2> PID 117635 has finished with exit status 0
cycle2> PID 117635 has finished on cpu 6
cycle2> analysing result of search 2 on CPU 6 for process id 117635
getallpaths> number of triples= 4 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2245
getallpaths> path minimum 1 is database minimum 828
getallpaths> path ts 1 energy matches database ts 1116
getallpaths> path minimum 2 is database minimum 549
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3761081066390 -44.0132100325403
getallpaths> old: -44.3761081066045 -44.0132100325242
getallpaths> doing triple number 2 number of minima and ts= 1729 2245
getallpaths> path minimum 3 is database minimum 550
getallpaths> path ts 2 energy matches database ts 767
getallpaths> path minimum 4 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.8707339040614 -45.3745310922945
getallpaths> old: -43.8707339040505 -45.3745310923214
getallpaths> doing triple number 3 number of minima and ts= 1729 2245
getallpaths> path minimum 5 is database minimum 549
getallpaths> path ts 3 energy matches database ts 1082
getallpaths> path minimum 6 is database minimum 550
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.0132100325432 -43.8707339040450
getallpaths> old: -44.0132100325242 -43.8707339040505
getallpaths> doing triple number 4 number of minima and ts= 1729 2245
getallpaths> path minimum 7 is database minimum 5
getallpaths> path ts 4 energy matches database ts 4
getallpaths> path minimum 8 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923059 -45.9398026651222
getallpaths> old: -45.3745310923214 -45.9398026650620
mysystem> mv path.info.117635 path.info.117635.done
getrpair> connecting minima 1 and 832 pairs used= 2 remaining= 6 total pairs= 809
mysystem> cat odata.connect > odata.6
mysystem> mv odata.6 odata.117850
mysystem> mv finish.6 finish.117850
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117850
slurmsubmit> directory and minima: 117850.0.08543-tempcopyfiles 1 832
mysystem> mkdir 117850.0.08543-tempcopyfiles
mysystem> cp *.117850 117850.0.08543-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117850.0.08543-tempcopyfiles ; mv odata.117850 odata; mv start.117850 start 2>/dev/null ; mv finish.117850 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117850 ; cp path.info ../path.info.117850
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.08543.sh
cycle2> forked connect run process id= 117850 minima 1 832
cycle2> PID 117503 has finished with exit status 0
cycle2> PID 117503 has finished on cpu 2
cycle2> analysing result of search 3 on CPU 2 for process id 117503
getallpaths> number of triples= 0 number of trailing lines= 0
mysystem> mv path.info.117503 path.info.117503.done
getrpair> connecting minima 1 and 833 pairs used= 3 remaining= 5 total pairs= 810
mysystem> cat odata.connect > odata.2
mysystem> mv odata.2 odata.117888
mysystem> mv finish.2 finish.117888
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117888
slurmsubmit> directory and minima: 117888.0.19956-tempcopyfiles 1 833
mysystem> mkdir 117888.0.19956-tempcopyfiles
mysystem> cp *.117888 117888.0.19956-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117888.0.19956-tempcopyfiles ; mv odata.117888 odata; mv start.117888 start 2>/dev/null ; mv finish.117888 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117888 ; cp path.info ../path.info.117888
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.19956.sh
cycle2> forked connect run process id= 117888 minima 1 833
cycle2> PID 117469 has finished with exit status 0
cycle2> PID 117469 has finished on cpu 1
cycle2> analysing result of search 4 on CPU 1 for process id 117469
getallpaths> number of triples= 4 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2245
getallpaths> path minimum 1 is database minimum 352
getallpaths> path ts 1 energy matches database ts 470
getallpaths> path minimum 2 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38144 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310922980 -45.9398026650975
getallpaths> old: -45.3745310922513 -45.9398026650620
getallpaths> doing triple number 2 number of minima and ts= 1729 2245
getallpaths> path minimum 3 is database minimum 852
getallpaths> path ts 2 energy matches database ts 1146
getallpaths> path minimum 4 is database minimum 483
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.8850675632505 -44.6757344176804
getallpaths> old: -43.8850675632109 -44.6757344177037
getallpaths> doing triple number 3 number of minima and ts= 1729 2245
getallpaths> path minimum 5 is database minimum 852
getallpaths> new intermediate ts 2246 energy= -43.08698552
getallpaths> path minimum 6 is database minimum 823
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 4 number of minima and ts= 1729 2246
getallpaths> path minimum 7 is database minimum 483
getallpaths> path ts 4 energy matches database ts 661
getallpaths> path minimum 8 is database minimum 352
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.6757344176232 -45.3745310923078
getallpaths> old: -44.6757344177037 -45.3745310922513
mysystem> mv path.info.117469 path.info.117469.done
getrpair> connecting minima 1 and 834 pairs used= 4 remaining= 4 total pairs= 811
mysystem> cat odata.connect > odata.1
mysystem> mv odata.1 odata.117995
mysystem> mv finish.1 finish.117995
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117995
slurmsubmit> directory and minima: 117995.0.84752-tempcopyfiles 1 834
mysystem> mkdir 117995.0.84752-tempcopyfiles
mysystem> cp *.117995 117995.0.84752-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 117995.0.84752-tempcopyfiles ; mv odata.117995 odata; mv start.117995 start 2>/dev/null ; mv finish.117995 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.117995 ; cp path.info ../path.info.117995
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.84752.sh
cycle2> forked connect run process id= 117995 minima 1 834
cycle2> PID 117536 has finished with exit status 0
cycle2> PID 117536 has finished on cpu 3
cycle2> analysing result of search 5 on CPU 3 for process id 117536
getallpaths> number of triples= 7 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2246
getallpaths> path minimum 1 is database minimum 239
getallpaths> path ts 1 energy matches database ts 326
getallpaths> path minimum 2 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147493 -45.3745310922866
getallpaths> old: -44.5062097147142 -45.3745310923214
getallpaths> doing triple number 2 number of minima and ts= 1729 2246
getallpaths> path minimum 3 is database minimum 826
getallpaths> path ts 2 energy matches database ts 1114
getallpaths> path minimum 4 is database minimum 162
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.3727759389310 -44.2598951135820
getallpaths> old: -43.3727759389744 -44.2598951136055
getallpaths> doing triple number 3 number of minima and ts= 1729 2246
getallpaths> path minimum 5 is database minimum 826
getallpaths> path ts 3 energy matches database ts 1112
getallpaths> path minimum 6 is database minimum 825
getallpaths> assigning + to - and - to +, energies are:
getallpaths> new: -43.3727759389184 -43.3256313042265
getallpaths> old: -43.3727759389744 -43.3256313042096
getallpaths> doing triple number 4 number of minima and ts= 1729 2246
getallpaths> path minimum 7 is database minimum 161
getallpaths> path ts 4 energy matches database ts 263
getallpaths> path minimum 8 is database minimum 239
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3761081065838 -44.5062097147308
getallpaths> old: -44.3761081066121 -44.5062097147142
getallpaths> doing triple number 5 number of minima and ts= 1729 2246
getallpaths> path minimum 9 is database minimum 238
getallpaths> path ts 5 energy matches database ts 262
getallpaths> path minimum 10 is database minimum 161
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.0292961165499 -44.3761081065739
getallpaths> old: -44.0292961166202 -44.3761081066121
getallpaths> doing triple number 6 number of minima and ts= 1729 2246
getallpaths> path minimum 11 is database minimum 162
getallpaths> path ts 6 energy matches database ts 484
getallpaths> path minimum 12 is database minimum 238
getallpaths> assigning + to - and - to +, energies are:
getallpaths> new: -44.2598951136571 -44.0292961165542
getallpaths> old: -44.2598951136055 -44.0292961166202
getallpaths> doing triple number 7 number of minima and ts= 1729 2246
getallpaths> path minimum 13 is database minimum 5
getallpaths> path ts 7 energy matches database ts 4
getallpaths> path minimum 14 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923139 -45.9398026650948
getallpaths> old: -45.3745310923214 -45.9398026650620
mysystem> mv path.info.117536 path.info.117536.done
getrpair> connecting minima 1 and 835 pairs used= 5 remaining= 3 total pairs= 812
mysystem> cat odata.connect > odata.3
mysystem> mv odata.3 odata.118034
mysystem> mv finish.3 finish.118034
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.118034
slurmsubmit> directory and minima: 118034.0.45512-tempcopyfiles 1 835
mysystem> mkdir 118034.0.45512-tempcopyfiles
mysystem> cp *.118034 118034.0.45512-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 118034.0.45512-tempcopyfiles ; mv odata.118034 odata; mv start.118034 start 2>/dev/null ; mv finish.118034 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.118034 ; cp path.info ../path.info.118034
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.45512.sh
cycle2> forked connect run process id= 118034 minima 1 835
cycle2> PID 117701 has finished with exit status 0
cycle2> PID 117701 has finished on cpu 8
cycle2> analysing result of search 6 on CPU 8 for process id 117701
getallpaths> number of triples= 8 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2246
getallpaths> path minimum 1 is database minimum 828
getallpaths> path ts 1 energy matches database ts 1116
getallpaths> path minimum 2 is database minimum 549
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3761081065927 -44.0132100325286
getallpaths> old: -44.3761081066045 -44.0132100325242
getallpaths> doing triple number 2 number of minima and ts= 1729 2246
getallpaths> path minimum 3 is database minimum 830
getallpaths> path ts 2 energy matches database ts 2205
getallpaths> path minimum 4 is database minimum 1703
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -42.1958647966872 -44.5062097147565
getallpaths> old: -42.1958647966417 -44.5062097147360
getallpaths> doing triple number 3 number of minima and ts= 1729 2246
getallpaths> path minimum 5 is database minimum 1703
getallpaths> path ts 3 energy matches database ts 2206
getallpaths> path minimum 6 is database minimum 828
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147242 -44.3761081065627
getallpaths> old: -44.5062097147360 -44.3761081066045
getallpaths> doing triple number 4 number of minima and ts= 1729 2246
getallpaths> path minimum 7 is database minimum 550
getallpaths> path ts 4 energy matches database ts 767
getallpaths> path minimum 8 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.8707339040796 -45.3745310922993
getallpaths> old: -43.8707339040505 -45.3745310923214
getallpaths> doing triple number 5 number of minima and ts= 1729 2246
getallpaths> path minimum 9 is database minimum 549
getallpaths> path ts 5 energy matches database ts 1082
getallpaths> path minimum 10 is database minimum 550
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.0132100325374 -43.8707339040559
getallpaths> old: -44.0132100325242 -43.8707339040505
getallpaths> doing triple number 6 number of minima and ts= 1729 2246
getallpaths> path minimum 11 is database minimum 807
getallpaths> path ts 6 energy matches database ts 1083
getallpaths> path minimum 12 is database minimum 549
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3084488467470 -44.0132100325643
getallpaths> old: -44.3084488467562 -44.0132100325242
getallpaths> doing triple number 7 number of minima and ts= 1729 2246
getallpaths> path minimum 13 is database minimum 1703
getallpaths> path ts 7 energy matches database ts 2207
getallpaths> path minimum 14 is database minimum 807
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147352 -44.3084488467992
getallpaths> old: -44.5062097147360 -44.3084488467562
getallpaths> doing triple number 8 number of minima and ts= 1729 2246
getallpaths> path minimum 15 is database minimum 5
getallpaths> path ts 8 energy matches database ts 4
getallpaths> path minimum 16 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923364 -45.9398026650923
getallpaths> old: -45.3745310923214 -45.9398026650620
mysystem> mv path.info.117701 path.info.117701.done
getrpair> connecting minima 1 and 836 pairs used= 6 remaining= 2 total pairs= 813
mysystem> cat odata.connect > odata.8
mysystem> mv odata.8 odata.118077
mysystem> mv finish.8 finish.118077
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.118077
slurmsubmit> directory and minima: 118077.0.20846-tempcopyfiles 1 836
mysystem> mkdir 118077.0.20846-tempcopyfiles
mysystem> cp *.118077 118077.0.20846-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 118077.0.20846-tempcopyfiles ; mv odata.118077 odata; mv start.118077 start 2>/dev/null ; mv finish.118077 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.118077 ; cp path.info ../path.info.118077
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.20846.sh
cycle2> forked connect run process id= 118077 minima 1 836
cycle2> PID 117995 has finished with exit status 0
cycle2> PID 117995 has finished on cpu 1
cycle2> analysing result of search 7 on CPU 1 for process id 117995
getallpaths> number of triples= 4 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2246
getallpaths> path minimum 1 is database minimum 34
getallpaths> path ts 1 energy matches database ts 281
getallpaths> path minimum 2 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3239156625741 -45.9398026650664
getallpaths> old: -44.3239156625398 -45.9398026650620
getallpaths> doing triple number 2 number of minima and ts= 1729 2246
getallpaths> path minimum 3 is database minimum 834
getallpaths> new intermediate ts 2247 energy= -42.40844016
getallpaths> path minimum 4 is database minimum 936
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 3 number of minima and ts= 1729 2247
getallpaths> path minimum 5 is database minimum 93
getallpaths> path ts 3 energy matches database ts 103
getallpaths> path minimum 6 is database minimum 34
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.2645279759665 -44.3239156625908
getallpaths> old: -44.2645279759820 -44.3239156625398
getallpaths> doing triple number 4 number of minima and ts= 1729 2247
getallpaths> path minimum 7 is database minimum 936
getallpaths> new intermediate ts 2248 energy= -43.95463719
getallpaths> path minimum 8 is database minimum 93
getallpaths> writing data for new ts to ts.data
mysystem> mv path.info.117995 path.info.117995.done
getrpair> connecting minima 1 and 837 pairs used= 7 remaining= 1 total pairs= 814
mysystem> cat odata.connect > odata.1
mysystem> mv odata.1 odata.118181
mysystem> mv finish.1 finish.118181
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.118181
slurmsubmit> directory and minima: 118181.0.51181-tempcopyfiles 1 837
mysystem> mkdir 118181.0.51181-tempcopyfiles
mysystem> cp *.118181 118181.0.51181-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 118181.0.51181-tempcopyfiles ; mv odata.118181 odata; mv start.118181 start 2>/dev/null ; mv finish.118181 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.118181 ; cp path.info ../path.info.118181
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.51181.sh
cycle2> forked connect run process id= 118181 minima 1 837
cycle2> PID 118077 has finished with exit status 0
cycle2> PID 118077 has finished on cpu 8
cycle2> analysing result of search 8 on CPU 8 for process id 118077
getallpaths> number of triples= 2 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2248
getallpaths> path minimum 1 is database minimum 836
getallpaths> new intermediate ts 2249 energy= -39.03551451
getallpaths> path minimum 2 is database minimum 259
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 2 number of minima and ts= 1729 2249
getallpaths> path minimum 3 is database minimum 259
getallpaths> path ts 2 energy matches database ts 295
getallpaths> path minimum 4 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -42.2118269536411 -45.9398026651041
getallpaths> old: -42.2118269536502 -45.9398026650620
mysystem> mv path.info.118077 path.info.118077.done
getrpair> connecting minima 1 and 838 pairs used= 8 remaining= 0 total pairs= 815
mysystem> cat odata.connect > odata.8
mysystem> mv odata.8 odata.118232
cycle2> forked connect run process id= 118232 minima 1 838
--------------------------------------------------------------------------------------------------------------
cycle2> end of cycle 1 new min= 0 new ts= 4 total min= 1729 total ts= 2249
--------------------------------------------------------------------------------------------------------------
mysystem> mv finish.8 finish.118232
submitoptimjob> myjobstring=/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.118232
slurmsubmit> directory and minima: 118232.0.72423-tempcopyfiles 1 838
mysystem> mkdir 118232.0.72423-tempcopyfiles
mysystem> cp *.118232 118232.0.72423-tempcopyfiles
slurmsubmit> complete job string for srun command: cd 118232.0.72423-tempcopyfiles ; mv odata.118232 odata; mv start.118232 start 2>/dev/null ; mv finish.118232 finish ; rm -f path.info.* ;/sharedscratch/wales/OPTIM.gfortran/OPTIM > OPTIM.connect.118232 ; cp path.info ../path.info.118232
slurmsubmit> slurm version 18
mysystem> chmod +x submit_0.72423.sh
cycle2> PID 117668 has finished with exit status 0
cycle2> PID 117668 has finished on cpu 7
cycle2> analysing result of search 9 on CPU 7 for process id 117668
getallpaths> number of triples= 7 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2249
getallpaths> path minimum 1 is database minimum 828
getallpaths> path ts 1 energy matches database ts 1116
getallpaths> path minimum 2 is database minimum 549
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3761081065936 -44.0132100325458
getallpaths> old: -44.3761081066045 -44.0132100325242
getallpaths> doing triple number 2 number of minima and ts= 1729 2249
getallpaths> path minimum 3 is database minimum 829
getallpaths> path ts 2 energy matches database ts 1117
getallpaths> path minimum 4 is database minimum 830
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -42.3873762583302 -42.1958647966417
getallpaths> old: -42.3873762583793 -42.1958647966417
getallpaths> doing triple number 3 number of minima and ts= 1729 2249
getallpaths> path minimum 5 is database minimum 830
getallpaths> path ts 3 energy matches database ts 2205
getallpaths> path minimum 6 is database minimum 1703
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -42.1958647966599 -44.5062097147423
getallpaths> old: -42.1958647966417 -44.5062097147360
getallpaths> doing triple number 4 number of minima and ts= 1729 2249
getallpaths> path minimum 7 is database minimum 550
getallpaths> path ts 4 energy matches database ts 767
getallpaths> path minimum 8 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.8707339040467 -45.3745310923198
getallpaths> old: -43.8707339040505 -45.3745310923214
getallpaths> doing triple number 5 number of minima and ts= 1729 2249
getallpaths> path minimum 9 is database minimum 550
getallpaths> path ts 5 energy matches database ts 1082
getallpaths> path minimum 10 is database minimum 549
getallpaths> assigning + to - and - to +, energies are:
getallpaths> new: -43.8707339040874 -44.0132100325018
getallpaths> old: -43.8707339040505 -44.0132100325242
getallpaths> doing triple number 6 number of minima and ts= 1729 2249
getallpaths> path minimum 11 is database minimum 5
getallpaths> path ts 6 energy matches database ts 4
getallpaths> path minimum 12 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923107 -45.9398026651089
getallpaths> old: -45.3745310923214 -45.9398026650620
getallpaths> doing triple number 7 number of minima and ts= 1729 2249
getallpaths> path minimum 13 is database minimum 1703
getallpaths> path ts 7 energy matches database ts 2206
getallpaths> path minimum 14 is database minimum 828
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147490 -44.3761081066018
getallpaths> old: -44.5062097147360 -44.3761081066045
mysystem> mv path.info.117668 path.info.117668.done
cycle2> PID 118232 has finished with exit status 0
cycle2> PID 118232 has finished on cpu 8
cycle2> analysing result of search 10 on CPU 8 for process id 118232
getallpaths> number of triples= 0 number of trailing lines= 0
mysystem> mv path.info.118232 path.info.118232.done
cycle2> PID 117569 has finished with exit status 0
cycle2> PID 117569 has finished on cpu 4
cycle2> analysing result of search 11 on CPU 4 for process id 117569
getallpaths> number of triples= 13 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1729 2249
getallpaths> path minimum 1 is database minimum 239
getallpaths> path ts 1 energy matches database ts 326
getallpaths> path minimum 2 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147565 -45.3745310923164
getallpaths> old: -44.5062097147142 -45.3745310923214
getallpaths> doing triple number 2 number of minima and ts= 1729 2249
getallpaths> path minimum 3 is database minimum 825
getallpaths> path ts 2 energy matches database ts 1112
getallpaths> path minimum 4 is database minimum 826
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.3256313041993 -43.3727759389370
getallpaths> old: -43.3256313042096 -43.3727759389744
getallpaths> doing triple number 3 number of minima and ts= 1729 2249
getallpaths> new minimum 1730 energy= -43.93263415
getallpaths> new intermediate ts 2250 energy= -41.55331688
getallpaths> path minimum 6 is database minimum 239
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 4 number of minima and ts= 1730 2250
getallpaths> new minimum 1731 energy= -43.83760403
getallpaths> new intermediate ts 2251 energy= -41.52849061
getallpaths> path minimum 8 is database minimum 1668
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 5 number of minima and ts= 1731 2251
getallpaths> new minimum 1732 energy= -43.28592853
getallpaths> new intermediate ts 2252 energy= -43.26938501
getallpaths> new minimum 1733 energy= -43.46193938
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 2 new min to min.data
getallpaths> doing triple number 6 number of minima and ts= 1733 2252
getallpaths> path minimum 11 is database minimum 5
getallpaths> path ts 6 energy matches database ts 4
getallpaths> path minimum 12 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923125 -45.9398026650797
getallpaths> old: -45.3745310923214 -45.9398026650620
getallpaths> doing triple number 7 number of minima and ts= 1733 2252
getallpaths> path minimum 13 is database minimum 1733
getallpaths> new intermediate ts 2253 energy= -43.32878163
getallpaths> path minimum 14 is database minimum 826
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 8 number of minima and ts= 1733 2253
getallpaths> path minimum 15 is database minimum 1733
getallpaths> new intermediate ts 2254 energy= -43.41000110
getallpaths> path minimum 16 is database minimum 1731
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 9 number of minima and ts= 1733 2254
getallpaths> new minimum 1734 energy= -43.98197984
getallpaths> new intermediate ts 2255 energy= -43.79972906
getallpaths> path minimum 18 is database minimum 1730
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 10 number of minima and ts= 1734 2255
getallpaths> path minimum 19 is database minimum 1668
getallpaths> new intermediate ts 2256 energy= -43.92703955
getallpaths> new minimum 1735 energy= -44.02929612
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 11 number of minima and ts= 1735 2256
getallpaths> path minimum 21 is database minimum 1732
getallpaths> new intermediate ts 2257 energy= -43.20527993
getallpaths> path minimum 22 is database minimum 825
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 12 number of minima and ts= 1735 2257
getallpaths> path minimum 23 is database minimum 1735
getallpaths> new intermediate ts 2258 energy= -43.95600236
getallpaths> path minimum 24 is database minimum 1734
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 13 number of minima and ts= 1735 2258
getallpaths> new minimum 1736 energy= -44.50620971
getallpaths> new intermediate ts 2259 energy= -41.55331688
getallpaths> path minimum 26 is database minimum 766
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
mysystem> mv path.info.117569 path.info.117569.done
cycle2> PID 117810 has finished with exit status 0
cycle2> PID 117810 has finished on cpu 5
cycle2> analysing result of search 12 on CPU 5 for process id 117810
getallpaths> number of triples= 11 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1736 2259
getallpaths> new minimum 1737 energy= -44.10775169
getallpaths> new intermediate ts 2260 energy= -41.23711023
getallpaths> new minimum 1738 energy= -44.30844885
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 2 new min to min.data
getallpaths> doing triple number 2 number of minima and ts= 1738 2260
getallpaths> new minimum 1739 energy= -43.21398082
getallpaths> new intermediate ts 2261 energy= -43.20965603
getallpaths> new minimum 1740 energy= -43.42277963
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 2 new min to min.data
getallpaths> doing triple number 3 number of minima and ts= 1740 2261
getallpaths> path minimum 5 is database minimum 1739
getallpaths> new intermediate ts 2262 energy= -43.17365648
getallpaths> path minimum 6 is database minimum 831
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 4 number of minima and ts= 1740 2262
getallpaths> path minimum 7 is database minimum 1737
getallpaths> new intermediate ts 2263 energy= -43.96142022
getallpaths> path minimum 8 is database minimum 944
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 5 number of minima and ts= 1740 2263
getallpaths> path minimum 9 is database minimum 550
getallpaths> path ts 5 energy matches database ts 1230
getallpaths> path minimum 10 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.8707339040514 -45.9398026651094
getallpaths> old: -43.8707339040505 -45.9398026650620
getallpaths> doing triple number 6 number of minima and ts= 1740 2263
getallpaths> new minimum 1741 energy= -45.93980267
getallpaths> new intermediate ts 2264 energy= -45.36431428
getallpaths> path minimum 12 is database minimum 831
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 7 number of minima and ts= 1741 2264
getallpaths> path minimum 13 is database minimum 944
getallpaths> new intermediate ts 2265 energy= -42.95254509
getallpaths> path minimum 14 is database minimum 1741
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 8 number of minima and ts= 1741 2265
getallpaths> path minimum 15 is database minimum 1244
getallpaths> new intermediate ts 2266 energy= -43.91271551
getallpaths> new minimum 1742 energy= -44.20829049
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 9 number of minima and ts= 1742 2266
getallpaths> path minimum 17 is database minimum 550
getallpaths> path ts 9 energy matches database ts 1082
getallpaths> path minimum 18 is database minimum 549
getallpaths> assigning + to - and - to +, energies are:
getallpaths> new: -43.8707339040153 -44.0132100325034
getallpaths> old: -43.8707339040505 -44.0132100325242
getallpaths> doing triple number 10 number of minima and ts= 1742 2266
getallpaths> path minimum 19 is database minimum 1742
getallpaths> new intermediate ts 2267 energy= -44.09659072
getallpaths> path minimum 20 is database minimum 1737
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 11 number of minima and ts= 1742 2267
getallpaths> path minimum 21 is database minimum 549
getallpaths> path ts 11 energy matches database ts 2220
getallpaths> path minimum 22 is database minimum 1244
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.0132100325280 -44.2645279759669
getallpaths> old: -44.0132100325242 -44.2645279759471
mysystem> mv path.info.117810 path.info.117810.done
cycle2> PID 118181 has finished with exit status 0
cycle2> PID 118181 has finished on cpu 1
cycle2> analysing result of search 13 on CPU 1 for process id 118181
getallpaths> number of triples= 4 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1742 2267
getallpaths> path minimum 1 is database minimum 239
getallpaths> path ts 1 energy matches database ts 483
getallpaths> path minimum 2 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147143 -45.3745310923165
getallpaths> old: -44.5062097147142 -45.3745310923214
getallpaths> doing triple number 2 number of minima and ts= 1742 2267
getallpaths> path minimum 3 is database minimum 844
getallpaths> new intermediate ts 2268 energy= -43.26938501
getallpaths> path minimum 4 is database minimum 837
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 3 number of minima and ts= 1742 2268
getallpaths> path minimum 5 is database minimum 5
getallpaths> path ts 3 energy matches database ts 4
getallpaths> path minimum 6 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38144 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923172 -45.9398026651068
getallpaths> old: -45.3745310923214 -45.9398026650620
getallpaths> doing triple number 4 number of minima and ts= 1742 2268
getallpaths> path minimum 7 is database minimum 239
getallpaths> path ts 4 energy matches database ts 326
getallpaths> path minimum 8 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147106 -45.3745310923212
getallpaths> old: -44.5062097147142 -45.3745310923214
mysystem> mv path.info.118181 path.info.118181.done
cycle2> PID 117888 has finished with exit status 0
cycle2> PID 117888 has finished on cpu 2
cycle2> analysing result of search 14 on CPU 2 for process id 117888
getallpaths> number of triples= 10 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1742 2268
getallpaths> path minimum 1 is database minimum 1244
getallpaths> new intermediate ts 2269 energy= -43.49525205
getallpaths> path minimum 2 is database minimum 550
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 2 number of minima and ts= 1742 2269
getallpaths> path minimum 3 is database minimum 833
getallpaths> path ts 2 energy matches database ts 1120
getallpaths> path minimum 4 is database minimum 805
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.1089311256505 -44.1089311255958
getallpaths> old: -44.1089311256086 -44.1089311256341
getallpaths> doing triple number 3 number of minima and ts= 1742 2269
getallpaths> new minimum 1743 energy= -44.25989511
getallpaths> new intermediate ts 2270 energy= -43.83005361
getallpaths> path minimum 6 is database minimum 833
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 4 number of minima and ts= 1743 2270
getallpaths> path minimum 7 is database minimum 1710
getallpaths> new intermediate ts 2271 energy= -43.79658595
getallpaths> path minimum 8 is database minimum 1743
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 5 number of minima and ts= 1743 2271
getallpaths> path minimum 9 is database minimum 550
getallpaths> path ts 5 energy matches database ts 767
getallpaths> path minimum 10 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.8707339040131 -45.3745310923181
getallpaths> old: -43.8707339040505 -45.3745310923214
getallpaths> doing triple number 6 number of minima and ts= 1743 2271
getallpaths> path minimum 11 is database minimum 5
getallpaths> path ts 6 energy matches database ts 4
getallpaths> path minimum 12 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310922879 -45.9398026651124
getallpaths> old: -45.3745310923214 -45.9398026650620
getallpaths> doing triple number 7 number of minima and ts= 1743 2271
getallpaths> path minimum 13 is database minimum 549
getallpaths> path ts 7 energy matches database ts 1082
getallpaths> path minimum 14 is database minimum 550
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.0132100325263 -43.8707339040668
getallpaths> old: -44.0132100325242 -43.8707339040505
getallpaths> doing triple number 8 number of minima and ts= 1743 2271
getallpaths> path minimum 15 is database minimum 619
getallpaths> path ts 8 energy matches database ts 855
getallpaths> path minimum 16 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38144 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3239156625802 -45.9398026650855
getallpaths> old: -44.3239156625492 -45.9398026650620
getallpaths> doing triple number 9 number of minima and ts= 1743 2271
getallpaths> path minimum 17 is database minimum 1244
getallpaths> path ts 9 energy matches database ts 2220
getallpaths> path minimum 18 is database minimum 549
getallpaths> assigning + to - and - to +, energies are:
getallpaths> new: -44.2645279759668 -44.0132100325372
getallpaths> old: -44.2645279759471 -44.0132100325242
getallpaths> doing triple number 10 number of minima and ts= 1743 2271
getallpaths> path minimum 19 is database minimum 619
getallpaths> path ts 10 energy matches database ts 1634
getallpaths> path minimum 20 is database minimum 1244
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3239156625567 -44.2645279759572
getallpaths> old: -44.3239156625492 -44.2645279759471
mysystem> mv path.info.117888 path.info.117888.done
cycle2> PID 117850 has finished with exit status 0
cycle2> PID 117850 has finished on cpu 6
cycle2> analysing result of search 15 on CPU 6 for process id 117850
getallpaths> number of triples= 9 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1743 2271
getallpaths> new minimum 1744 energy= -42.63617649
getallpaths> new intermediate ts 2272 energy= -41.63086700
getallpaths> new minimum 1745 energy= -42.16113261
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 2 new min to min.data
getallpaths> doing triple number 2 number of minima and ts= 1745 2272
getallpaths> new minimum 1746 energy= -43.87073390
getallpaths> new intermediate ts 2273 energy= -43.77561585
getallpaths> path minimum 4 is database minimum 832
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 3 number of minima and ts= 1746 2273
getallpaths> path minimum 5 is database minimum 1744
getallpaths> new intermediate ts 2274 energy= -42.33850618
getallpaths> new minimum 1747 energy= -44.41259311
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 4 number of minima and ts= 1747 2274
getallpaths> new minimum 1748 energy= -44.53296398
getallpaths> new intermediate ts 2275 energy= -41.39414123
getallpaths> path minimum 8 is database minimum 175
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 5 number of minima and ts= 1748 2275
getallpaths> new minimum 1749 energy= -43.42277963
getallpaths> new intermediate ts 2276 energy= -42.59912805
getallpaths> path minimum 10 is database minimum 1744
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 6 number of minima and ts= 1749 2276
getallpaths> path minimum 11 is database minimum 175
getallpaths> path ts 6 energy matches database ts 364
getallpaths> path minimum 12 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.0059172871774 -45.3745310923365
getallpaths> old: -44.0059172871598 -45.3745310923214
getallpaths> doing triple number 7 number of minima and ts= 1749 2276
getallpaths> path minimum 13 is database minimum 5
getallpaths> path ts 7 energy matches database ts 4
getallpaths> path minimum 14 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923280 -45.9398026651443
getallpaths> old: -45.3745310923214 -45.9398026650620
getallpaths> doing triple number 8 number of minima and ts= 1749 2276
getallpaths> path minimum 15 is database minimum 1747
getallpaths> new intermediate ts 2277 energy= -43.82778512
getallpaths> path minimum 16 is database minimum 1746
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 9 number of minima and ts= 1749 2277
getallpaths> path minimum 17 is database minimum 93
getallpaths> path ts 9 energy matches database ts 363
getallpaths> path minimum 18 is database minimum 175
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.2645279759751 -44.0059172871606
getallpaths> old: -44.2645279759820 -44.0059172871598
mysystem> mv path.info.117850 path.info.117850.done
cycle2> PID 118034 has finished with exit status 0
cycle2> PID 118034 has finished on cpu 3
cycle2> analysing result of search 16 on CPU 3 for process id 118034
getallpaths> number of triples= 17 number of trailing lines= 0
getallpaths> doing triple number 1 number of minima and ts= 1749 2277
getallpaths> path minimum 1 is database minimum 837
getallpaths> path ts 1 energy matches database ts 1123
getallpaths> path minimum 2 is database minimum 836
getallpaths> assigning + to - and - to +, energies are:
getallpaths> new: -43.2859285272339 -44.4633639594466
getallpaths> old: -43.2859285272867 -44.4633639594385
getallpaths> doing triple number 2 number of minima and ts= 1749 2277
getallpaths> path minimum 3 is database minimum 835
getallpaths> new intermediate ts 2278 energy= -40.55511783
getallpaths> path minimum 4 is database minimum 838
getallpaths> writing data for new ts to ts.data
getallpaths> doing triple number 3 number of minima and ts= 1749 2278
getallpaths> path minimum 5 is database minimum 840
getallpaths> path ts 3 energy matches database ts 1125
getallpaths> path minimum 6 is database minimum 841
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.5062097147317 -45.3745310923079
getallpaths> old: -44.5062097147714 -45.3745310923074
getallpaths> doing triple number 4 number of minima and ts= 1749 2278
getallpaths> path minimum 7 is database minimum 842
getallpaths> path ts 4 energy matches database ts 1126
getallpaths> path minimum 8 is database minimum 843
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.3727759388996 -44.2598951135725
getallpaths> old: -43.3727759388868 -44.2598951136350
getallpaths> doing triple number 5 number of minima and ts= 1749 2278
getallpaths> path minimum 9 is database minimum 844
getallpaths> path ts 5 energy matches database ts 1127
getallpaths> path minimum 10 is database minimum 842
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.4619393813453 -43.3727759389383
getallpaths> old: -43.4619393813409 -43.3727759388868
getallpaths> doing triple number 6 number of minima and ts= 1749 2278
getallpaths> new minimum 1750 energy= -42.14838125
getallpaths> new intermediate ts 2279 energy= -42.09427488
getallpaths> path minimum 12 is database minimum 257
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 7 number of minima and ts= 1750 2279
getallpaths> path minimum 13 is database minimum 846
getallpaths> path ts 7 energy matches database ts 1130
getallpaths> path minimum 14 is database minimum 847
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.0292961166478 -44.3761081065379
getallpaths> old: -44.0292961165886 -44.3761081066024
getallpaths> doing triple number 8 number of minima and ts= 1750 2279
getallpaths> path minimum 15 is database minimum 843
getallpaths> path ts 8 energy matches database ts 1131
getallpaths> path minimum 16 is database minimum 846
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.2598951135890 -44.0292961165675
getallpaths> old: -44.2598951136350 -44.0292961165886
getallpaths> doing triple number 9 number of minima and ts= 1750 2279
getallpaths> path minimum 17 is database minimum 847
getallpaths> path ts 9 energy matches database ts 1132
getallpaths> path minimum 18 is database minimum 840
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3761081065856 -44.5062097147237
getallpaths> old: -44.3761081066024 -44.5062097147714
getallpaths> doing triple number 10 number of minima and ts= 1750 2279
getallpaths> path minimum 19 is database minimum 828
getallpaths> path ts 10 energy matches database ts 1116
getallpaths> path minimum 20 is database minimum 549
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -44.3761081065838 -44.0132100325199
getallpaths> old: -44.3761081066045 -44.0132100325242
getallpaths> doing triple number 11 number of minima and ts= 1750 2279
getallpaths> path minimum 21 is database minimum 791
getallpaths> new intermediate ts 2280 energy= -43.50560755
getallpaths> new minimum 1751 energy= -43.76495236
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 12 number of minima and ts= 1751 2280
getallpaths> new minimum 1752 energy= -44.54717430
getallpaths> new intermediate ts 2281 energy= -44.38962252
getallpaths> path minimum 24 is database minimum 840
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 13 number of minima and ts= 1752 2281
getallpaths> path minimum 25 is database minimum 829
getallpaths> path ts 13 energy matches database ts 1117
getallpaths> path minimum 26 is database minimum 830
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -42.3873762583420 -42.1958647966191
getallpaths> old: -42.3873762583793 -42.1958647966417
getallpaths> doing triple number 14 number of minima and ts= 1752 2281
getallpaths> path minimum 27 is database minimum 550
getallpaths> path ts 14 energy matches database ts 767
getallpaths> path minimum 28 is database minimum 5
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -43.8707339040605 -45.3745310922503
getallpaths> old: -43.8707339040505 -45.3745310923214
getallpaths> doing triple number 15 number of minima and ts= 1752 2281
getallpaths> new minimum 1753 energy= -43.76495236
getallpaths> new intermediate ts 2282 energy= -42.00887544
getallpaths> new minimum 1754 energy= -42.55696396
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 2 new min to min.data
getallpaths> doing triple number 16 number of minima and ts= 1754 2282
getallpaths> path minimum 31 is database minimum 550
getallpaths> new intermediate ts 2283 energy= -41.78946326
getallpaths> new minimum 1755 energy= -45.37453109
getallpaths> writing data for new ts to ts.data
getallpaths> writing data for 1 new min to min.data
getallpaths> doing triple number 17 number of minima and ts= 1755 2283
getallpaths> path minimum 33 is database minimum 5
getallpaths> path ts 17 energy matches database ts 4
getallpaths> path minimum 34 is database minimum 1
getallpaths> WARNING, NEWFVIBMIN= 3336.38145 should be 3429.81948
getallpaths> assigning + to + and - to -, energies are:
getallpaths> new: -45.3745310923083 -45.9398026650866
getallpaths> old: -45.3745310923214 -45.9398026650620
mysystem> mv path.info.118034 path.info.118034.done
--------------------------------------------------------------------------------------------------------------
cycle2> end of cycle 2 new min= 26 new ts= 34 total min= 1755 total ts= 2283
--------------------------------------------------------------------------------------------------------------
main> CPU time spent iterating committor probability= 0.0000 s
main> CPU time spent in connectdist = 0.65500E-02 s
main> total CPU time spent in PATHSAMPLE = 0.20517 s