hdiff output

r29519/cycle2.f90 2015-11-25 11:30:05.945504989 +0000 r29518/cycle2.f90 2015-11-25 11:30:06.329510027 +0000
325: !  It would be nice if we had the OPTIM exit status when running in a distributed325: !  It would be nice if we had the OPTIM exit status when running in a distributed
326: !  environment - but we don;t! Instead we have the exit status of the attempt to copy326: !  environment - but we don;t! Instead we have the exit status of the attempt to copy
327: !  back the path.info file for distributed environments, and the OPTIM exit status327: !  back the path.info file for distributed environments, and the OPTIM exit status
328: !  for SMP. We can go ahead and try to analyse a path.info file so long as it exists!328: !  for SMP. We can go ahead and try to analyse a path.info file so long as it exists!
329: !329: !
330:    IF (BHINTERPT.OR.BISECTT) THEN330:    IF (BHINTERPT.OR.BISECTT) THEN
331:       CALL MYSYSTEM(STATUS,DEBUG,'cp min.data.info.'//TRIM(ADJUSTL(CONNSTR))//' min.data.info')331:       CALL MYSYSTEM(STATUS,DEBUG,'cp min.data.info.'//TRIM(ADJUSTL(CONNSTR))//' min.data.info')
332:    ELSEIF (CHECKSPT) THEN332:    ELSEIF (CHECKSPT) THEN
333:       INQUIRE(FILE='frqs.min',EXIST=MINFRQSDUMP)333:       INQUIRE(FILE='frqs.min',EXIST=MINFRQSDUMP)
334:       IF ((GETMINFRQST).AND.(.NOT.(MINFRQSDUMP))) THEN334:       IF ((GETMINFRQST).AND.(.NOT.(MINFRQSDUMP))) THEN
335:          OPEN(513,FILE='frqs.min',POSITION='APPEND',ACTION='WRITE',STATUS='UNKNOWN')335:          OPEN(513,FILE='frqs.min',ACCESS='APPEND',ACTION='WRITE',STATUS='UNKNOWN')
336:       ENDIF336:       ENDIF
337:       INQUIRE(FILE='OPTIM.checksp.'//TRIM(ADJUSTL(CONNSTR)),EXIST=OPTEST)337:       INQUIRE(FILE='OPTIM.checksp.'//TRIM(ADJUSTL(CONNSTR)),EXIST=OPTEST)
338:       IF (OPTEST) THEN338:       IF (OPTEST) THEN
339:          CALL MYSYSTEM(STATUS,DEBUG,'grep -c CONVERGED OPTIM.checksp.'//TRIM(ADJUSTL(CONNSTR)) &339:          CALL MYSYSTEM(STATUS,DEBUG,'grep -c CONVERGED OPTIM.checksp.'//TRIM(ADJUSTL(CONNSTR)) &
340:   &                    // ' > convcheck.'//TRIM(ADJUSTL(CONNSTR)))340:   &                    // ' > convcheck.'//TRIM(ADJUSTL(CONNSTR)))
341:          LUNIT=GETUNIT()341:          LUNIT=GETUNIT()
342:          OPEN(LUNIT,FILE='convcheck.'//TRIM(ADJUSTL(CONNSTR)))342:          OPEN(LUNIT,FILE='convcheck.'//TRIM(ADJUSTL(CONNSTR)))
343:          READ(LUNIT,*) NDUMMY 343:          READ(LUNIT,*) NDUMMY 
344:          CLOSE(LUNIT)344:          CLOSE(LUNIT)
345:          IF (NDUMMY.EQ.1) THEN345:          IF (NDUMMY.EQ.1) THEN
346:             PRINT '(3(A,I8))','cycle2> stationary point ',MINID(NEWJOB), &346:             PRINT '(3(A,I8))','cycle2> stationary point ',MINID(NEWJOB), &
347:   &                           ' process id ',PID(NEWJOB),' converged on cpu ',NEWJOB347:   &                           ' process id ',PID(NEWJOB),' converged on cpu ',NEWJOB
348:             !kr366> get frequency from frqs.dump348:             !kr366> get frequency from frqs.dump
349:             IF (GETMINFRQST) THEN349:             IF (GETMINFRQST) THEN
350:                OPEN(514,FILE='frqs.dump.'//TRIM(ADJUSTL(CONNSTR)),ACTION='READ',STATUS='OLD')350:                OPEN(514,FILE='frqs.dump.'//TRIM(ADJUSTL(CONNSTR)),ACTION='READ',STATUS='OLD')
351:                READ(514,*) MINFRQ 351:                READ(514,*) MINFRQ 
352:                WRITE(513,'(I8,F20.10)') MINID(NEWJOB) , MINFRQ352:                WRITE(513,'(I8,F20.10)') J2 , MINFRQ
353:                CLOSE(514)353:                CLOSE(514)
354:                !CALL MYSYSTEM(STATUS,DEBUG,'rm frqs.dump.'//TRIM(ADJUSTL(CONNSTR)))354:                !CALL MYSYSTEM(STATUS,DEBUG,'rm frqs.dump.'//TRIM(ADJUSTL(CONNSTR)))
355:             ENDIF355:             ENDIF
356:          ELSE356:          ELSE
357:             PRINT '(3(A,I8))','cycle2> WARNING *** stationary point ',MINID(NEWJOB), &357:             PRINT '(3(A,I8))','cycle2> WARNING *** stationary point ',MINID(NEWJOB), &
358:   &                           ' process id ',PID(NEWJOB),' no CONVERGED message ',NEWJOB358:   &                           ' process id ',PID(NEWJOB),' no CONVERGED message ',NEWJOB
359:          ENDIF359:          ENDIF
360:       ELSE360:       ELSE
361:          PRINT '(3(A,I8))','cycle2> ERROR *** no OPTIM output file for stationary point ',MINID(NEWJOB), &361:          PRINT '(3(A,I8))','cycle2> ERROR *** no OPTIM output file for stationary point ',MINID(NEWJOB), &
362:   &                        ' process id ',PID(NEWJOB),' cpu ',NEWJOB362:   &                        ' process id ',PID(NEWJOB),' cpu ',NEWJOB


r29519/geopt.f 2015-11-25 11:30:05.757502524 +0000 r29518/geopt.f 2015-11-25 11:30:06.137507508 +0000
1164:             ENDDO1164:             ENDDO
1165:          ENDIF1165:          ENDIF
1166: 1166: 
1167: ! hk2861167: ! hk286
1168:          IF (RIGIDINIT) THEN1168:          IF (RIGIDINIT) THEN
1169:             IF (NENDHESS-NEXMODES.GT.0) WRITE(*,'(A,I8,A,F20.10)') ' geopt> Log product of ',NENDHESS-NEXMODES-3*NATOMS+DEGFREEDOMS,1169:             IF (NENDHESS-NEXMODES.GT.0) WRITE(*,'(A,I8,A,F20.10)') ' geopt> Log product of ',NENDHESS-NEXMODES-3*NATOMS+DEGFREEDOMS,
1170:      &           ' positive Hessian eigenvalues=',PROD1170:      &           ' positive Hessian eigenvalues=',PROD
1171:             !kr366> dumps frqs into dump.frqs, used with GETMINFRQS keyword from PATHSAMPLE1171:             !kr366> dumps frqs into dump.frqs, used with GETMINFRQS keyword from PATHSAMPLE
1172:             IF (DUMPMINFRQST) THEN1172:             IF (DUMPMINFRQST) THEN
1173:                 IF (FILTH.EQ.0) THEN1173:                 IF (FILTH.EQ.0) THEN
1174:                    OPEN(91220,FILE='frqs.dump',POSITION='APPEND',ACTION='WRITE',STATUS='UNKNOWN')1174:                    OPEN(91220,FILE='frqs.dump',ACCESS='APPEND',ACTION='WRITE',STATUS='UNKNOWN')
1175:                 ELSE1175:                 ELSE
1176:                    OPEN(91220,FILE='frqs.dump.'//TRIM(ADJUSTL(FILTHSTR)),POSITION='APPEND',ACTION='WRITE',STATUS='UNKNOWN')1176:                    OPEN(91220,FILE='frqs.dump.'//TRIM(ADJUSTL(FILTHSTR)),ACCESS='APPEND',ACTION='WRITE',STATUS='UNKNOWN')
1177:                 END IF1177:                 END IF
1178:                 WRITE(91220,*)  PROD1178:                 WRITE(91220,*)  PROD
1179:                 CLOSE(91220)1179:                 CLOSE(91220)
1180:             ENDIF1180:             ENDIF
1181:          ELSE1181:          ELSE
1182:             IF (NENDHESS-NEXMODES.GT.0) WRITE(*,'(A,I8,A,F20.10)') ' geopt> Log product of ',NENDHESS-NEXMODES,1182:             IF (NENDHESS-NEXMODES.GT.0) WRITE(*,'(A,I8,A,F20.10)') ' geopt> Log product of ',NENDHESS-NEXMODES,
1183:      &           ' positive Hessian eigenvalues=',PROD1183:      &           ' positive Hessian eigenvalues=',PROD
1184:             !kr366> dumps frqs into dump.frqs, used with GETMINFRQS keyword from PATHSAMPLE1184:             !kr366> dumps frqs into dump.frqs, used with GETMINFRQS keyword from PATHSAMPLE
1185:             IF (DUMPMINFRQST) THEN1185:             IF (DUMPMINFRQST) THEN
1186:                 IF (FILTH.EQ.0) THEN1186:                 IF (FILTH.EQ.0) THEN
1187:                    OPEN(91220,FILE='frqs.dump',POSITION='APPEND',ACTION='WRITE',STATUS='UNKNOWN')1187:                    OPEN(91220,FILE='frqs.dump',ACCESS='APPEND',ACTION='WRITE',STATUS='UNKNOWN')
1188:                 ELSE1188:                 ELSE
1189:                    OPEN(91220,FILE='frqs.dump.'//TRIM(ADJUSTL(FILTHSTR)),POSITION='APPEND',ACTION='WRITE',STATUS='UNKNOWN')1189:                    OPEN(91220,FILE='frqs.dump.'//TRIM(ADJUSTL(FILTHSTR)),ACCESS='APPEND',ACTION='WRITE',STATUS='UNKNOWN')
1190:                 END IF1190:                 END IF
1191:                 WRITE(91220,*)  PROD1191:                 WRITE(91220,*)  PROD
1192:                 CLOSE(91220)1192:                 CLOSE(91220)
1193:             ENDIF1193:             ENDIF
1194:          ENDIF1194:          ENDIF
1195:       ENDIF1195:       ENDIF
1196: 1196: 
1197:       IF (CHRMMT.AND.CALCDIHE) THEN1197:       IF (CHRMMT.AND.CALCDIHE) THEN
1198:          STOP 'Necessary CHARMM routines not implemented yet for NSEG>1'1198:          STOP 'Necessary CHARMM routines not implemented yet for NSEG>1'
1199: C         LSELECT=.FALSE.1199: C         LSELECT=.FALSE.


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hdiff - version: 2.1.0