PATHSAMPLE version r22998 ************************************************************************************************* debug printing is OFF Running on 2 processors for shared memory, single node setup Number of jobs per processor= 1 finite system (not bulk) OPTIM system symbol: AX number of atoms= 31 minimum number of connections for minima= 1 maximum number of ts searches to achieve this minimum value= 10 random number seed= 1 initial perturbation parameter single-ended transition state searches= 0.90000 energy difference criterion for distinguishing stationary points= 0.1000000000E-06 distance criterion for distinguishing stationary points= 0.1000000000E+00 inertia difference criterion for setup check= 0.1000000000E+00 sampling direction is a<-b OPTIM executable: /home/wales/bin/OPTIM Temperature= 0.10000 Number of cycles for connections between local minima= 120 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 a minimum committor probability difference of 0.500 Pairs will not be recalculated unless we run out of possibilities ************************************************************************************************* setup> locations read for 0 min of type A setup> locations read for 0 min of type B setup> parameters read for 0 min setup> points for 0 minima read from file points.min setup> parameters read for 0 ts main> Adding minima from file lowest main> after running OPTIM using odata.addminxyz template to generate min.data.info main> Number of minima in xyz file lowest is 100 main> time spent in setup= 0.01600 cycle2> analysing result of search 1 on CPU 1 for process id 26389 cycle2> minimum 1 process id 26389 converged on cpu 1 cycle2> analysing result of search 2 on CPU 2 for process id 26403 cycle2> minimum 2 process id 26403 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 1 new min= 2 new ts= 0 total min= 2 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 3 on CPU 1 for process id 26424 cycle2> minimum 3 process id 26424 converged on cpu 1 cycle2> analysing result of search 4 on CPU 2 for process id 26444 cycle2> minimum 4 process id 26444 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 2 new min= 2 new ts= 0 total min= 4 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 5 on CPU 1 for process id 26464 cycle2> minimum 5 process id 26464 converged on cpu 1 cycle2> analysing result of search 6 on CPU 2 for process id 26484 cycle2> minimum 6 process id 26484 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 3 new min= 2 new ts= 0 total min= 6 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 7 on CPU 1 for process id 26504 cycle2> minimum 7 process id 26504 converged on cpu 1 cycle2> analysing result of search 8 on CPU 2 for process id 26524 cycle2> minimum 8 process id 26524 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 4 new min= 2 new ts= 0 total min= 8 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 9 on CPU 1 for process id 26544 cycle2> minimum 9 process id 26544 converged on cpu 1 cycle2> analysing result of search 10 on CPU 2 for process id 26565 cycle2> minimum 10 process id 26565 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 5 new min= 2 new ts= 0 total min= 10 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 11 on CPU 1 for process id 26585 cycle2> minimum 11 process id 26585 converged on cpu 1 cycle2> analysing result of search 12 on CPU 2 for process id 26605 cycle2> minimum 12 process id 26605 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 6 new min= 2 new ts= 0 total min= 12 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 13 on CPU 1 for process id 26625 cycle2> minimum 13 process id 26625 converged on cpu 1 cycle2> analysing result of search 14 on CPU 2 for process id 26645 cycle2> minimum 14 process id 26645 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 7 new min= 2 new ts= 0 total min= 14 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 15 on CPU 1 for process id 26666 cycle2> minimum 15 process id 26666 converged on cpu 1 cycle2> analysing result of search 16 on CPU 2 for process id 26686 cycle2> minimum 16 process id 26686 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 8 new min= 2 new ts= 0 total min= 16 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 17 on CPU 1 for process id 26706 cycle2> minimum 17 process id 26706 converged on cpu 1 cycle2> analysing result of search 18 on CPU 2 for process id 26726 cycle2> minimum 18 process id 26726 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 9 new min= 2 new ts= 0 total min= 18 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 19 on CPU 1 for process id 26746 cycle2> minimum 19 process id 26746 converged on cpu 1 cycle2> analysing result of search 20 on CPU 2 for process id 26766 cycle2> minimum 20 process id 26766 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 10 new min= 2 new ts= 0 total min= 20 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 21 on CPU 1 for process id 26786 cycle2> minimum 21 process id 26786 converged on cpu 1 cycle2> analysing result of search 22 on CPU 2 for process id 26806 cycle2> minimum 22 process id 26806 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 11 new min= 2 new ts= 0 total min= 22 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 23 on CPU 1 for process id 26826 cycle2> minimum 23 process id 26826 converged on cpu 1 cycle2> analysing result of search 24 on CPU 2 for process id 26846 cycle2> minimum 24 process id 26846 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 12 new min= 2 new ts= 0 total min= 24 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 25 on CPU 1 for process id 26866 cycle2> minimum 25 process id 26866 converged on cpu 1 cycle2> analysing result of search 26 on CPU 2 for process id 26886 cycle2> minimum 26 process id 26886 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 13 new min= 2 new ts= 0 total min= 26 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 27 on CPU 1 for process id 26908 cycle2> minimum 27 process id 26908 converged on cpu 1 mindouble> Increasing maximum number of minima to 52 cycle2> analysing result of search 28 on CPU 2 for process id 26928 cycle2> minimum 28 process id 26928 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 14 new min= 2 new ts= 0 total min= 28 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 29 on CPU 1 for process id 26948 cycle2> minimum 29 process id 26948 converged on cpu 1 cycle2> analysing result of search 30 on CPU 2 for process id 26968 cycle2> minimum 30 process id 26968 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 15 new min= 2 new ts= 0 total min= 30 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 31 on CPU 1 for process id 26988 cycle2> minimum 31 process id 26988 converged on cpu 1 cycle2> analysing result of search 32 on CPU 2 for process id 27008 cycle2> minimum 32 process id 27008 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 16 new min= 2 new ts= 0 total min= 32 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 33 on CPU 1 for process id 27028 cycle2> minimum 33 process id 27028 converged on cpu 1 cycle2> analysing result of search 34 on CPU 2 for process id 27048 cycle2> minimum 34 process id 27048 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 17 new min= 2 new ts= 0 total min= 34 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 35 on CPU 1 for process id 27068 cycle2> minimum 35 process id 27068 converged on cpu 1 cycle2> analysing result of search 36 on CPU 2 for process id 27088 cycle2> minimum 36 process id 27088 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 18 new min= 2 new ts= 0 total min= 36 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 37 on CPU 1 for process id 27108 cycle2> minimum 37 process id 27108 converged on cpu 1 cycle2> analysing result of search 38 on CPU 2 for process id 27128 cycle2> minimum 38 process id 27128 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 19 new min= 2 new ts= 0 total min= 38 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 39 on CPU 1 for process id 27148 cycle2> minimum 39 process id 27148 converged on cpu 1 cycle2> analysing result of search 40 on CPU 2 for process id 27168 cycle2> minimum 40 process id 27168 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 20 new min= 2 new ts= 0 total min= 40 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 41 on CPU 1 for process id 27188 cycle2> minimum 41 process id 27188 converged on cpu 1 cycle2> analysing result of search 42 on CPU 2 for process id 27208 cycle2> minimum 42 process id 27208 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 21 new min= 2 new ts= 0 total min= 42 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 43 on CPU 1 for process id 27228 cycle2> minimum 43 process id 27228 converged on cpu 1 cycle2> analysing result of search 44 on CPU 2 for process id 27248 cycle2> minimum 44 process id 27248 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 22 new min= 2 new ts= 0 total min= 44 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 45 on CPU 1 for process id 27268 cycle2> minimum 45 process id 27268 converged on cpu 1 cycle2> analysing result of search 46 on CPU 2 for process id 27288 cycle2> minimum 46 process id 27288 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 23 new min= 2 new ts= 0 total min= 46 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 47 on CPU 1 for process id 27308 cycle2> minimum 47 process id 27308 converged on cpu 1 cycle2> analysing result of search 48 on CPU 2 for process id 27328 cycle2> minimum 48 process id 27328 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 24 new min= 2 new ts= 0 total min= 48 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 49 on CPU 1 for process id 27348 cycle2> minimum 49 process id 27348 converged on cpu 1 cycle2> analysing result of search 50 on CPU 2 for process id 27368 cycle2> minimum 50 process id 27368 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 25 new min= 2 new ts= 0 total min= 50 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 51 on CPU 1 for process id 27388 cycle2> minimum 51 process id 27388 converged on cpu 1 cycle2> analysing result of search 52 on CPU 2 for process id 27408 cycle2> minimum 52 process id 27408 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 26 new min= 2 new ts= 0 total min= 52 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 53 on CPU 1 for process id 27428 cycle2> minimum 53 process id 27428 converged on cpu 1 mindouble> Increasing maximum number of minima to 104 cycle2> analysing result of search 54 on CPU 2 for process id 27450 cycle2> minimum 54 process id 27450 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 27 new min= 2 new ts= 0 total min= 54 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 55 on CPU 1 for process id 27470 cycle2> minimum 55 process id 27470 converged on cpu 1 cycle2> analysing result of search 56 on CPU 2 for process id 27490 cycle2> minimum 56 process id 27490 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 28 new min= 2 new ts= 0 total min= 56 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 57 on CPU 1 for process id 27510 cycle2> minimum 57 process id 27510 converged on cpu 1 cycle2> analysing result of search 58 on CPU 2 for process id 27530 cycle2> minimum 58 process id 27530 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 29 new min= 2 new ts= 0 total min= 58 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 59 on CPU 1 for process id 27550 cycle2> minimum 59 process id 27550 converged on cpu 1 cycle2> analysing result of search 60 on CPU 2 for process id 27570 cycle2> minimum 60 process id 27570 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 30 new min= 1 new ts= 0 total min= 59 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 61 on CPU 1 for process id 27590 cycle2> minimum 61 process id 27590 converged on cpu 1 cycle2> analysing result of search 62 on CPU 2 for process id 27610 cycle2> minimum 62 process id 27610 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 31 new min= 2 new ts= 0 total min= 61 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 63 on CPU 1 for process id 27630 cycle2> minimum 63 process id 27630 converged on cpu 1 cycle2> analysing result of search 64 on CPU 2 for process id 27650 cycle2> minimum 64 process id 27650 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 32 new min= 2 new ts= 0 total min= 63 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 65 on CPU 1 for process id 27670 cycle2> minimum 65 process id 27670 converged on cpu 1 cycle2> analysing result of search 66 on CPU 2 for process id 27690 cycle2> minimum 66 process id 27690 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 33 new min= 2 new ts= 0 total min= 65 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 67 on CPU 1 for process id 27710 cycle2> minimum 67 process id 27710 converged on cpu 1 cycle2> analysing result of search 68 on CPU 2 for process id 27730 cycle2> minimum 68 process id 27730 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 34 new min= 2 new ts= 0 total min= 67 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 69 on CPU 1 for process id 27751 cycle2> minimum 69 process id 27751 converged on cpu 1 cycle2> analysing result of search 70 on CPU 2 for process id 27771 cycle2> minimum 70 process id 27771 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 35 new min= 2 new ts= 0 total min= 69 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 71 on CPU 1 for process id 27791 cycle2> minimum 71 process id 27791 converged on cpu 1 cycle2> analysing result of search 72 on CPU 2 for process id 27811 cycle2> minimum 72 process id 27811 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 36 new min= 2 new ts= 0 total min= 71 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 73 on CPU 1 for process id 27831 cycle2> minimum 73 process id 27831 converged on cpu 1 cycle2> analysing result of search 74 on CPU 2 for process id 27852 cycle2> minimum 74 process id 27852 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 37 new min= 2 new ts= 0 total min= 73 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 75 on CPU 1 for process id 27872 cycle2> minimum 75 process id 27872 converged on cpu 1 cycle2> analysing result of search 76 on CPU 2 for process id 27892 cycle2> minimum 76 process id 27892 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 38 new min= 2 new ts= 0 total min= 75 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 77 on CPU 1 for process id 27912 cycle2> minimum 77 process id 27912 converged on cpu 1 cycle2> analysing result of search 78 on CPU 2 for process id 27932 cycle2> minimum 78 process id 27932 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 39 new min= 2 new ts= 0 total min= 77 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 79 on CPU 1 for process id 27952 cycle2> minimum 79 process id 27952 converged on cpu 1 cycle2> analysing result of search 80 on CPU 2 for process id 27972 cycle2> minimum 80 process id 27972 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 40 new min= 2 new ts= 0 total min= 79 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 81 on CPU 1 for process id 27992 cycle2> minimum 81 process id 27992 converged on cpu 1 cycle2> analysing result of search 82 on CPU 2 for process id 28012 cycle2> minimum 82 process id 28012 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 41 new min= 2 new ts= 0 total min= 81 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 83 on CPU 1 for process id 28032 cycle2> minimum 83 process id 28032 converged on cpu 1 cycle2> analysing result of search 84 on CPU 2 for process id 28052 cycle2> minimum 84 process id 28052 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 42 new min= 2 new ts= 0 total min= 83 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 85 on CPU 1 for process id 28072 cycle2> minimum 85 process id 28072 converged on cpu 1 cycle2> analysing result of search 86 on CPU 2 for process id 28092 cycle2> minimum 86 process id 28092 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 43 new min= 2 new ts= 0 total min= 85 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 87 on CPU 1 for process id 28112 cycle2> minimum 87 process id 28112 converged on cpu 1 cycle2> analysing result of search 88 on CPU 2 for process id 28132 cycle2> minimum 88 process id 28132 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 44 new min= 2 new ts= 0 total min= 87 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 89 on CPU 1 for process id 28152 cycle2> minimum 89 process id 28152 converged on cpu 1 cycle2> analysing result of search 90 on CPU 2 for process id 28172 cycle2> minimum 90 process id 28172 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 45 new min= 2 new ts= 0 total min= 89 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 91 on CPU 1 for process id 28192 cycle2> minimum 91 process id 28192 converged on cpu 1 cycle2> analysing result of search 92 on CPU 2 for process id 28212 cycle2> minimum 92 process id 28212 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 46 new min= 2 new ts= 0 total min= 91 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 93 on CPU 1 for process id 28232 cycle2> minimum 93 process id 28232 converged on cpu 1 cycle2> analysing result of search 94 on CPU 2 for process id 28252 cycle2> minimum 94 process id 28252 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 47 new min= 2 new ts= 0 total min= 93 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 95 on CPU 1 for process id 28272 cycle2> minimum 95 process id 28272 converged on cpu 1 cycle2> analysing result of search 96 on CPU 2 for process id 28293 cycle2> minimum 96 process id 28293 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 48 new min= 2 new ts= 0 total min= 95 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 97 on CPU 1 for process id 28313 cycle2> minimum 97 process id 28313 converged on cpu 1 cycle2> analysing result of search 98 on CPU 2 for process id 28333 cycle2> minimum 98 process id 28333 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 49 new min= 2 new ts= 0 total min= 97 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> analysing result of search 99 on CPU 1 for process id 28353 cycle2> minimum 99 process id 28353 converged on cpu 1 cycle2> analysing result of search 100 on CPU 2 for process id 28374 cycle2> minimum 100 process id 28374 converged on cpu 2 -------------------------------------------------------------------------------------------------------------- cycle2> end of cycle 50 new min= 2 new ts= 0 total min= 99 total ts= 0 -------------------------------------------------------------------------------------------------------------- cycle2> No more minima to run Warning: Floating underflow occurred