hdiff output

r10555/compile.csh 2017-01-21 10:32:26.295188235 +0000 r10554/compile.csh 2017-01-21 10:32:27.051188235 +0000
  1: #!/bin/tcsh  1: #!/bin/tcsh
  2:   2: 
  3: ./install.com gnu medium PGF90 keepo keepf AMD OPT > build.log  3: ./install.com gnu large PGF90 keepo keepf AMD OPT > build.log


r10555/Makefile 2017-01-21 10:32:26.551188235 +0000 r10554/Makefile 2017-01-21 10:32:27.271188235 +0000
  1: svn: E195012: Unable to find repository location for 'svn+ssh://svn.ch.private.cam.ac.uk/groups/wales/trunk/GMIN/source/Makefile' in revision 10555  1: svn: E195012: Unable to find repository location for 'svn+ssh://svn.ch.private.cam.ac.uk/groups/wales/trunk/GMIN/source/Makefile' in revision 10554


r10555/mc.F 2017-01-21 10:32:26.791188235 +0000 r10554/mc.F 2017-01-21 10:32:27.555188235 +0000
328:      1                  RMIN,RVAT,BRUN,SCREENC,QDONE,JACCPREV,NSUCCESS,NFAIL,NFAILT,NSUCCESST,DOSSTATS)328:      1                  RMIN,RVAT,BRUN,SCREENC,QDONE,JACCPREV,NSUCCESS,NFAIL,NFAILT,NSUCCESST,DOSSTATS)
329:                ENDIF329:                ENDIF
330: !              PRINT '(A,3F15.5)','in mc 2 EPREV(JP),POTEL,EBEST=',EPREV(JP),POTEL,EBEST330: !              PRINT '(A,3F15.5)','in mc 2 EPREV(JP),POTEL,EBEST=',EPREV(JP),POTEL,EBEST
331:             ELSEIF (ABS(ELASTSYM(JP)-EPREV(JP)).GT.ECONV) THEN ! Markov minimum has changed, but SYMMETRY not called331:             ELSEIF (ABS(ELASTSYM(JP)-EPREV(JP)).GT.ECONV) THEN ! Markov minimum has changed, but SYMMETRY not called
332:                NSYMREM=0                                       ! Should therefore reset NSYMREM.332:                NSYMREM=0                                       ! Should therefore reset NSYMREM.
333:             ENDIF333:             ENDIF
334: 334: 
335: !           ELSE335: !           ELSE
336:                IF (AMBER) THEN336:                IF (AMBER) THEN
337:                   CALL TAKESTEPAM(JP)337:                   CALL TAKESTEPAM(JP)
338: !  
339: !       csw34> Takestep for the CHARMM potential including additional 
340: !       rigid body moves: 
341: ! 
342:                    
343:                ELSE IF (CHRMMT) THEN338:                ELSE IF (CHRMMT) THEN
344:                   SAVECOORDS(1:3*NATOMS)=COORDS(1:3*NATOMS,JP)339:                   SAVECOORDS(1:3*NATOMS)=COORDS(1:3*NATOMS,JP)
345:                   IF (CHRIGIDTRANST.AND.MOD(J1,FTRANS).EQ.0) CALL MKRIGIDTRANS(JP)340:                   IF (CHRIGIDTRANST.AND.MOD(J1,FTRANS).EQ.0) CALL MKRIGIDTRANS(JP)
346:                   IF (CHRIGIDROTT.AND.MOD(J1,FROT).EQ.0) CALL MKRIGIDROT(JP)341:                   IF (CHRIGIDROTT.AND.MOD(J1,FROT).EQ.0) CALL MKRIGIDROT(JP)
347:                   IF (MOD(J1,CHFREQ).EQ.0) CALL TAKESTEPCH(JP)342:                   IF (MOD(J1,CHFREQ).EQ.0) CALL TAKESTEPCH(JP)
348: C               seed the random number generator with system time 
349:                   IF(RANDOMSEEDT) THEN 
350:                      CALL DATE_AND_TIME(datechar,timechar,zonechar,values) 
351:                      itime1= values(6)*60 + values(7) 
352:                      CALL SDPRND(itime1) 
353:                   END IF 
354: !343: !
355: !  Undo steps for frozen atoms. Probably unnecessary for Cartesian moves!344: !  Undo steps for frozen atoms. Probably unnecessary for Cartesian moves!
356: !345: !
357:                   IF (FREEZE) THEN346:                   IF (FREEZE) THEN
358:                      DO J2=1,NATOMS347:                      DO J2=1,NATOMS
359:                         IF (FROZEN(J2)) THEN348:                         IF (FROZEN(J2)) THEN
360:                            COORDS(3*(J2-1)+1:3*(J2-1)+3,JP)=SAVECOORDS(3*(J2-1)+1:3*(J2-1)+3)349:                            COORDS(3*(J2-1)+1:3*(J2-1)+3,JP)=SAVECOORDS(3*(J2-1)+1:3*(J2-1)+3)
361:                         ENDIF350:                         ENDIF
362:                      ENDDO351:                      ENDDO
363:                   ENDIF352:                   ENDIF


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0