Made slight change to rungms script to allow parallel runs via environmental variables (see bug #241394).

(Portage version: 2.2_rc11/cvs/Linux 2.6.26-SENTINEL-2 i686)

2 files changed, 49 insertions, 15 deletions

diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog
index b903f25b651b..3880b9647206 100644
--- a/sci-chemistry/gamess/ChangeLog
+++ b/sci-chemistry/gamess/ChangeLog
@@ -1,6 +1,12 @@
 # ChangeLog for sci-chemistry/gamess
 # Copyright 1999-2008 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.28 2008/06/29 08:21:03 tove Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.29 2008/10/12 14:50:30 markusle Exp $
+
+  12 Oct 2008; Markus Dittrich <markusle@gentoo.org>
+  files/gamess-20080411.1.gentoo.patch:
+  Made slight change to rungms script to allow parallel runs via
+  environmental variables (see bug #241394). Thanks much to Alexey 
+  Shvetsov <alexxyum@gmail.com> for the suggestion.
 
   29 Jun 2008; Torsten Veller <tove@gentoo.org> gamess-20070324.1.ebuild,
   gamess-20070324.3.ebuild, gamess-20070324.6.ebuild,
diff --git a/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch
index 38f2fe553f74..38f4b61cb0c1 100644
--- a/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch
+++ b/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch
@@ -1,6 +1,6 @@
 diff -Naur gamess/comp gamess.new/comp
 --- gamess/comp	2008-03-19 19:56:14.000000000 -0400
-+++ gamess.new/comp	2008-05-08 09:12:01.000000000 -0400
++++ gamess.new/comp	2008-10-12 07:39:04.000000000 -0400
 @@ -12,8 +12,8 @@
  #        sgi32,sgi64,sun32,sun64
  #  2. Choose your GAMESS directory tree.
@@ -76,7 +76,7 @@ diff -Naur gamess/comp gamess.new/comp
           mv $MODULE.f $MODULE.junk
 diff -Naur gamess/compall gamess.new/compall
 --- gamess/compall	2008-04-11 14:47:57.000000000 -0400
-+++ gamess.new/compall	2008-05-08 09:12:01.000000000 -0400
++++ gamess.new/compall	2008-10-12 07:39:04.000000000 -0400
 @@ -13,8 +13,8 @@
  #      sgi32,sgi64,sun32,sun64
  #  2. Choose your GAMESS directory tree.
@@ -110,7 +110,7 @@ diff -Naur gamess/compall gamess.new/compall
     ./comp neobas
 diff -Naur gamess/ddi/compddi gamess.new/ddi/compddi
 --- gamess/ddi/compddi	2008-03-05 09:21:30.000000000 -0500
-+++ gamess.new/ddi/compddi	2008-05-08 09:12:01.000000000 -0400
++++ gamess.new/ddi/compddi	2008-10-12 07:39:04.000000000 -0400
 @@ -15,7 +15,7 @@
  #      linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx,
  #      sgi32,sgi64,sun32,sun64
@@ -149,7 +149,7 @@ diff -Naur gamess/ddi/compddi gamess.new/ddi/compddi
          set CFLAGS = "-DLINUX -m64 -O3 -fstrict-aliasing -I./include"
 diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess.new/ddi/tools/ddikick/ddikick.c
 --- gamess/ddi/tools/ddikick/ddikick.c	2006-06-05 03:15:09.000000000 -0400
-+++ gamess.new/ddi/tools/ddikick/ddikick.c	2008-05-08 09:12:01.000000000 -0400
++++ gamess.new/ddi/tools/ddikick/ddikick.c	2008-10-12 07:39:04.000000000 -0400
 @@ -105,7 +105,7 @@
            remoteshell = argv[++i];
         } else {
@@ -161,7 +161,7 @@ diff -Naur gamess/ddi/tools/ddikick/ddikick.c gamess.new/ddi/tools/ddikick/ddiki
  
 diff -Naur gamess/lked gamess.new/lked
 --- gamess/lked	2008-04-11 14:47:43.000000000 -0400
-+++ gamess.new/lked	2008-05-08 09:12:01.000000000 -0400
++++ gamess.new/lked	2008-10-12 07:39:04.000000000 -0400
 @@ -15,8 +15,8 @@
  #       sgi32,sgi64,sun32,sun64
  #  2. Choose your GAMESS directory tree.
@@ -240,7 +240,7 @@ diff -Naur gamess/lked gamess.new/lked
        echo " "
 diff -Naur gamess/runall gamess.new/runall
 --- gamess/runall	2008-03-18 16:18:58.000000000 -0400
-+++ gamess.new/runall	2008-05-08 09:12:01.000000000 -0400
++++ gamess.new/runall	2008-10-12 07:39:04.000000000 -0400
 @@ -10,7 +10,7 @@
  #  Edit this file to set the base path to GAMESS, and execute it to be
  #  sure all the jobs TERMINATED NORMALLY, and got correct numbers too.
@@ -252,7 +252,7 @@ diff -Naur gamess/runall gamess.new/runall
  foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \
 diff -Naur gamess/rungms gamess.new/rungms
 --- gamess/rungms	2008-03-13 19:56:18.000000000 -0400
-+++ gamess.new/rungms	2008-05-08 09:14:03.000000000 -0400
++++ gamess.new/rungms	2008-10-12 07:39:23.000000000 -0400
 @@ -54,7 +54,7 @@
  #       of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
  #
@@ -312,15 +312,43 @@ diff -Naur gamess/rungms gamess.new/rungms
     if ($os == OSF1)    set GMSPATH=/in/mike/gamess
     if ($os == SunOS)   set GMSPATH=/hf/mike/gamess
  #       special compilation for Sun E450 uSPARC       (uname also= SunOS)
-diff -Naur gamess/.rungms.rej.swo gamess.new/.rungms.rej.swo
---- gamess/.rungms.rej.swo	1969-12-31 19:00:00.000000000 -0500
-+++ gamess.new/.rungms.rej.swo	2008-05-08 09:13:01.000000000 -0400
-@@ -0,0 +1 @@
-+b0VIM 7.1
-\ No newline at end of file
+@@ -452,33 +452,6 @@
+       set HOSTLIST=(`hostname`)
+    endif
+ #
+-#       2. This is an example of how to run on a 4-way SMP enclosure,
+-#          where all CPUs (aka COREs) are inside a -single- NODE.
+-#          The example is repeated for some nodes we use as 2-way's.
+-   if ($NCPUS > 1) then
+-      switch (`hostname`)
+-         case ti.msg.chem.iastate.edu:
+-         case cd.msg.chem.iastate.edu:
+-         case zn.msg.chem.iastate.edu:
+-         case ni.msg.chem.iastate.edu:
+-         case co.msg.chem.iastate.edu:
+-         case sc.msg.chem.iastate.edu:
+-            if ($NCPUS > 4) set NCPUS=4
+-            set NNODES=1
+-            set HOSTLIST=(`hostname`:cpus=$NCPUS)
+-            breaksw
+-         case se.msg.chem.iastate.edu:
+-         case sb.msg.chem.iastate.edu:
+-         case br.msg.chem.iastate.edu:
+-            if ($NCPUS > 2) set NCPUS=2
+-            set NNODES=1
+-            set HOSTLIST=(`hostname`:cpus=$NCPUS)
+-            breaksw
+-         default:
+-            echo I do not know how to run this node in parallel.
+-            exit 20
+-      endsw
+-   endif
+ #
+ #       3. A phony example, of six uniprocessors (arbitrary names)
+ #          Because they are uniprocessors, we just set NNODES = NCPUS.
 diff -Naur gamess/source/zunix.c gamess.new/source/zunix.c
 --- gamess/source/zunix.c	2007-05-07 10:44:22.000000000 -0400
-+++ gamess.new/source/zunix.c	2008-05-08 09:12:01.000000000 -0400
++++ gamess.new/source/zunix.c	2008-10-12 07:39:04.000000000 -0400
 @@ -331,6 +331,7 @@
  #ifdef LINUX32