Last change
on this file since 7137e5d was 38d77eb, checked in by baerbaer <baerbaer@…>, 14 years ago |
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
|
-
Property mode
set to
100644
|
File size:
1.4 KB
|
Line | |
---|
1 | ! **************************************************************
|
---|
2 | !
|
---|
3 | ! This file contains the subroutines: gradient
|
---|
4 | !
|
---|
5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
6 | ! Shura Hayryan, Chin-Ku
|
---|
7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
8 | ! Jan H. Meinke, Sandipan Mohanty
|
---|
9 | !
|
---|
10 | ! **************************************************************
|
---|
11 |
|
---|
12 |
|
---|
13 | subroutine gradient()
|
---|
14 |
|
---|
15 | ! -------------------------------------------
|
---|
16 | ! PURPOSE: calculate energy & gradients
|
---|
17 | !
|
---|
18 | ! CALLS: opeflx,opereg,opeshe,opesol,setvar
|
---|
19 | ! -------------------------------------------
|
---|
20 |
|
---|
21 | include 'INCL.H'
|
---|
22 |
|
---|
23 |
|
---|
24 | double precision esm
|
---|
25 |
|
---|
26 | integer i, ivr1, ivr2, j
|
---|
27 |
|
---|
28 | esm = 0.d0
|
---|
29 |
|
---|
30 | do i = 1,ntlml ! molecules
|
---|
31 |
|
---|
32 | call setvar(i,vlvr) ! set variables & rebuild
|
---|
33 |
|
---|
34 | if (flex) then
|
---|
35 | call opeflx(i)
|
---|
36 | else
|
---|
37 | call opeshe(i)
|
---|
38 | endif
|
---|
39 |
|
---|
40 | esm = esm + eysm
|
---|
41 |
|
---|
42 | if (itysol.lt.0) then
|
---|
43 |
|
---|
44 | call opesol(i)
|
---|
45 | esm = esm + eysl
|
---|
46 |
|
---|
47 | ivr1=ivrml1(i)
|
---|
48 | ivr2=ivr1+nvrml(i)-1
|
---|
49 |
|
---|
50 | do j=ivr1,ivr2
|
---|
51 | gdeyvr(j) = gdeyvr(j)+gdeysl(j)
|
---|
52 | enddo
|
---|
53 |
|
---|
54 | else if (itysol.eq.0) then
|
---|
55 |
|
---|
56 | eysl = 0.d0
|
---|
57 | else
|
---|
58 |
|
---|
59 | write (logString, *) 'gradient> Set itysol < 0'
|
---|
60 | stop
|
---|
61 | endif
|
---|
62 |
|
---|
63 | if (ireg.eq.1) call opereg(i)
|
---|
64 |
|
---|
65 | enddo
|
---|
66 |
|
---|
67 | eysm = esm
|
---|
68 |
|
---|
69 | return
|
---|
70 | end
|
---|
Note:
See
TracBrowser
for help on using the repository browser.