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Last change
on this file was 38d77eb, checked in by baerbaer <baerbaer@…>, 14 years ago |
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Redirected standard out to logString.
SMMP produced a lot of log messages. This became an issue when run in massively
parallel environments. I replaced all writes to standard out to a write to logString.
The next step is to pass this string to a function that writes the messages to a log
file according to their importance and the chosen log level.
git-svn-id: svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@34 26dc1dd8-5c4e-0410-9ffe-d298b4865968
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File size:
1.4 KB
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| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: gradient
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 |
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| 12 |
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| 13 | subroutine gradient()
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| 14 |
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| 15 | ! -------------------------------------------
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| 16 | ! PURPOSE: calculate energy & gradients
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| 17 | !
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| 18 | ! CALLS: opeflx,opereg,opeshe,opesol,setvar
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| 19 | ! -------------------------------------------
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| 20 |
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| 21 | include 'INCL.H'
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| 22 |
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| 23 |
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| 24 | double precision esm
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| 25 |
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| 26 | integer i, ivr1, ivr2, j
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| 27 |
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| 28 | esm = 0.d0
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| 29 |
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| 30 | do i = 1,ntlml ! molecules
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| 31 |
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| 32 | call setvar(i,vlvr) ! set variables & rebuild
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| 33 |
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| 34 | if (flex) then
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| 35 | call opeflx(i)
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| 36 | else
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| 37 | call opeshe(i)
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| 38 | endif
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| 39 |
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| 40 | esm = esm + eysm
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| 41 |
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| 42 | if (itysol.lt.0) then
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| 43 |
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| 44 | call opesol(i)
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| 45 | esm = esm + eysl
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| 46 |
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| 47 | ivr1=ivrml1(i)
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| 48 | ivr2=ivr1+nvrml(i)-1
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| 49 |
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| 50 | do j=ivr1,ivr2
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| 51 | gdeyvr(j) = gdeyvr(j)+gdeysl(j)
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| 52 | enddo
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| 53 |
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| 54 | else if (itysol.eq.0) then
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| 55 |
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| 56 | eysl = 0.d0
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| 57 | else
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| 58 |
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| 59 | write (logString, *) 'gradient> Set itysol < 0'
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| 60 | stop
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| 61 | endif
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| 62 |
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| 63 | if (ireg.eq.1) call opereg(i)
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| 64 |
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| 65 | enddo
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| 66 |
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| 67 | eysm = esm
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| 68 |
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| 69 | return
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| 70 | end
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