hdiff output

r30780/mc.F 2016-07-16 16:30:06.043007864 +0100 r30779/mc.F 2016-07-16 16:30:06.295011384 +0100
1461:                   GOTO 231461:                   GOTO 23
1462:                ENDIF1462:                ENDIF
1463: 1463: 
1464: !ds656> For the saw-tooth temperature protocol, step size is1464: !ds656> For the saw-tooth temperature protocol, step size is
1465: !       dynamically adjusted to help escape from the current 1465: !       dynamically adjusted to help escape from the current 
1466: !       Markov minimum, but not too far...1466: !       Markov minimum, but not too far...
1467:                IF(SAWTOOTH) THEN1467:                IF(SAWTOOTH) THEN
1468:                   ! Energy criterion alone may not be adequate...1468:                   ! Energy criterion alone may not be adequate...
1469:                   IF(ABS(POTEL-EPREV(JP)) < ECONV) THEN1469:                   IF(ABS(POTEL-EPREV(JP)) < ECONV) THEN
1470:                      STEP(JP)=SAWTOOTH_SFAC*STEP(JP)1470:                      STEP(JP)=SAWTOOTH_SFAC*STEP(JP)
1471:                      GOTO 23 ! Repeat random step 
1472:                   ELSE1471:                   ELSE
1473:                      STEP(JP)=SAWTOOTH_SFAC2*STEP(JP)1472:                      STEP(JP)=SAWTOOTH_SFAC2*STEP(JP)
1474:                   ENDIF1473:                   ENDIF
1475:                   WRITE(MYUNIT,'(A,F10.5)') 'mc> STEP=', STEP(JP)1474:                   WRITE(MYUNIT,'(A,F10.5)') 'mc> STEP=', STEP(JP)
1476:                ENDIF1475:                ENDIF
1477: !ds656> print some energies to test BASWAP1476: !ds656> print some energies to test BASWAP
1478:                IF(BASWAPTEST) THEN1477:                IF(BASWAPTEST) THEN
1479:                   !CALL BGUPTA(COORDS,GRAD,EASWAPQ,.FALSE.)1478:                   !CALL BGUPTA(COORDS,GRAD,EASWAPQ,.FALSE.)
1480:                   IF(NSWAPS == 1) THEN1479:                   IF(NSWAPS == 1) THEN
1481:                      WRITE(MYUNIT, '(2(A,1X,E12.6,1X))') 1480:                      WRITE(MYUNIT, '(2(A,1X,E12.6,1X))') 
2103:                   CALL ACCREJ(NSUCCESS,NFAIL,JP,NSUCCESST,NFAILT)2102:                   CALL ACCREJ(NSUCCESS,NFAIL,JP,NSUCCESST,NFAILT)
2104:                ENDIF2103:                ENDIF
2105:             ENDIF2104:             ENDIF
2106: !2105: !
2107: ! ds656> Saw-tooth temperature protocol2106: ! ds656> Saw-tooth temperature protocol
2108: !2107: !
2109:             IF(SAWTOOTH) THEN 2108:             IF(SAWTOOTH) THEN 
2110:                IF(MARKOVSTEP) THEN2109:                IF(MARKOVSTEP) THEN
2111:                   ! If the current trial minimum has been accepted,2110:                   ! If the current trial minimum has been accepted,
2112:                   ! then multiply the temperature by a factor...2111:                   ! then multiply the temperature by a factor...
2113:                   TEMP(JP)=TEMP(JP)*SAWTOOTH_TFAC2112:                   IF(ABS(TEMP(JP)-SAWTOOTH_TMAX) > 1.0D-10) THEN
2114:                   WRITE(MYUNIT,'(A,E13.5,A,F20.10)') 2113:                      TEMP(JP)=TEMP(JP)*SAWTOOTH_TFAC
2115:      &                 'mc> T= ',TEMP(JP),' E= ',EPREV(JP)2114:                      WRITE(MYUNIT,'(A,F13.10,A,F20.10,A,F9.6)') 
 2115:      &                    'mc> New T= ',TEMP(JP),' E= ',EPREV(JP),
 2116:      &                    ' STEP= ',STEP(JP)
 2117:                   ENDIF
2116:                ELSEIF(REJSTREAK>0.AND.MOD(REJSTREAK,SAWTOOTH_NREJMAX).EQ.0) THEN2118:                ELSEIF(REJSTREAK>0.AND.MOD(REJSTREAK,SAWTOOTH_NREJMAX).EQ.0) THEN
2117:                   ! The number of successive rejections has exceeded2119:                   ! The number of successive rejections has exceeded
2118:                   ! the allowed maximum => trapped! So we reset the 2120:                   ! the allowed maximum => trapped! So we reset the 
2119:                   ! temperature to the maximum value and reset2121:                   ! temperature to the maximum value and reset
2120:                   ! the rejection count.2122:                   ! the rejection count.
2121:                   IF(ABS(TEMP(JP)-SAWTOOTH_TMAX) < 1.0D-10) THEN2123:                   IF(ABS(TEMP(JP)-SAWTOOTH_TMAX) < 1.0D-10) THEN
2122:                      SAWTOOTH_TMAX=1.25D0*SAWTOOTH_TMAX2124:                      SAWTOOTH_TMAX=1.25D0*SAWTOOTH_TMAX
2123:                   ENDIF2125:                   ENDIF
2124:                   TEMP(JP)=SAWTOOTH_TMAX2126:                   TEMP(JP)=SAWTOOTH_TMAX
2125:                   STEP(JP)=SAWTOOTH_SFAC*STEP(JP)2127:                   WRITE(MYUNIT,'(A,F13.10,A,F20.10,A,F9.6)') 
2126:                   WRITE(MYUNIT,'(A,E13.5,A,F20.10)') 2128:      &                 'mc> Reset T= ',TEMP(JP),' E= ',EPREV(JP),
2127:      &                 'mc> T= ',TEMP(JP),' E= ',EPREV(JP)2129:      &                 ' STEP= ',STEP(JP)
2128:                   REJSTREAK=02130:                   REJSTREAK=0
2129:                ENDIF2131:                ENDIF
2130:             ELSE2132:             ELSE
2131:                ! Do what has always been done...2133:                ! Do what has always been done...
2132:                TEMP(JP)=TEMP(JP)*SCALEFAC2134:                TEMP(JP)=TEMP(JP)*SCALEFAC
2133:             ENDIF2135:             ENDIF
2134:                2136:                
2135: #ifdef MPI2137: #ifdef MPI
2136: #else2138: #else
2137:             IF (HIT) GOTO 372139:             IF (HIT) GOTO 37


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hdiff - version: 2.1.0