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authorAlexey Shvetsov <alexxy@gentoo.org>2010-12-07 17:52:26 +0000
committerAlexey Shvetsov <alexxy@gentoo.org>2010-12-07 17:52:26 +0000
commit93f21b320388514ce036b196f17e4719a8835216 (patch)
treec94caa24a1783ec342c6c05ea63ed8d7dc21d2f9 /sci-chemistry/gamess/files
parentStable for HPPA (bug #348003). (diff)
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[sci-chemistry/gamess] Add new gamess. Clean up old. TODO: acc cuda and fix mpi support
(Portage version: 2.2.0_alpha7_p1/cvs/Linux x86_64)
Diffstat (limited to 'sci-chemistry/gamess/files')
-rw-r--r--sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch367
-rw-r--r--sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch388
-rw-r--r--sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch1718
3 files changed, 1718 insertions, 755 deletions
diff --git a/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch
deleted file mode 100644
index 38f4b61cb0c1..000000000000
--- a/sci-chemistry/gamess/files/gamess-20080411.1.gentoo.patch
+++ /dev/null
@@ -1,367 +0,0 @@
-diff -Naur gamess/comp gamess.new/comp
---- gamess/comp 2008-03-19 19:56:14.000000000 -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.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=gentoo-target
-+#chdir /u1/mike/gamess
- #
- # ---- and now the script begins...
- #
-@@ -100,9 +100,7 @@
- # 1st is Fedora Core's, 2nd is ASCI download from ORNL, 3rd is Atlas
- # the names of the latter two files on your system might well be
- # different from these, edit here and in 'lked' to match your paths.
--if (($TARGET == linux32) && (-e /usr/lib/libblas.a)) set BLAS3=true
--if (($TARGET == linux32) && (-e /usr/local/bin/libblas-asci.a)) set BLAS3=true
--if (($TARGET == linux32) && (-e /usr/local/lib/libatlas.a)) set BLAS3=true
-+if ($TARGET == linux32) set BLAS3=true
- # For next two, assume that a math library will exist when
- # we arrive at the link step: MKL or Atlas or ACML....
- if ($TARGET == linux64) set BLAS3=true
-@@ -1112,7 +1110,7 @@
- # The only thing you need to change is the next line.
- # Note: you must make the analogous choice in compddi and lked, as well.
- #
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
- #
- switch ($FORTRAN)
- #
-@@ -1131,7 +1129,7 @@
- # Pentium II fractionally). None of these optimizations are used below.
- #
- case g77:
-- set OPT = '-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- #
-@@ -1167,7 +1165,7 @@
- # -std=legacy suppresses warnings about use of f77 constructs.
- #
- case gfortran:
-- set OPT='-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
- if (($MODULE == qeigen) || ($MODULE == int2c)) then
-@@ -1197,7 +1195,7 @@
- # optimizations in 32 bit mode, as a function of the ifort version.
- #
- case ifort:
-- set OPT = '-O3'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == delocl) set OPT='-O0' # from Cheol
- if ($MODULE == zheev) set OPT='-O0'
- set echo
-@@ -1344,12 +1342,12 @@
- # Note: you must make the analogous choice in compddi and lked, as well.
- # If you wish to use ifort in 64 bit mode, use only target=linux-ia64.
- #
-- set FORTRAN=gfortran # choose from gfortran, pgf77, pathf90
-+ set FORTRAN=gentoo-g77 # choose from gfortran, pgf77, pathf90
- #
- switch ($FORTRAN)
-
- case gfortran:
-- set OPT='-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- if (($MODULE == qeigen) || ($MODULE == int2c)) then
- mv $MODULE.f $MODULE.junk
-diff -Naur gamess/compall gamess.new/compall
---- gamess/compall 2008-04-11 14:47:57.000000000 -0400
-+++ gamess.new/compall 2008-10-12 07:39:04.000000000 -0400
-@@ -13,8 +13,8 @@
- # sgi32,sgi64,sun32,sun64
- # 2. Choose your GAMESS directory tree.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=gentoo-target
-+#chdir /u1/mike/gamess
- #
- # ----- and now the script begins...
- #
-@@ -139,8 +139,8 @@
- if ($TARGET == axp64) ./comp blas
- if ($TARGET == ibm64) ./comp blas
- if ($TARGET == ibm-bg) ./comp blas
--if ($TARGET == linux32) ./comp blas
--if ($TARGET == linux64) ./comp blas
-+#if ($TARGET == linux32) ./comp blas
-+#if ($TARGET == linux64) ./comp blas
- if ($TARGET == linux-ia64) ./comp blas
- if ($TARGET == sun32) ./comp blas
- if ($TARGET == sun64) ./comp blas
-@@ -428,7 +428,7 @@
- #
- # optional Nuclear-Electronic Orbital method, using NEO code
- #
--set NEO=false
-+set NEO=true
- if ($NEO == true) then
- ./comp neo
- ./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 2008-10-12 07:39:04.000000000 -0400
-@@ -15,7 +15,7 @@
- # linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx,
- # sgi32,sgi64,sun32,sun64
- #
-- set TARGET = ibm64
-+ set TARGET = gentoo-target
-
- # 2. Choose DDI communication layer, the only legal values are
- # sockets,mixed,mpi,shmem,lapi,armci
-@@ -537,9 +537,9 @@
- #
- if($TARGET == linux32) then
-
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
- set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./include"
-
- switch ($FORTRAN)
-@@ -578,12 +578,12 @@
-
- # for generic 64 bit Linux, choose one of the following,
- # gfortran, pgf77, pathf90
-- if ($TARGET == linux64) set FORTRAN=gfortran
-+ if ($TARGET == linux64) set FORTRAN=gentoo-g77
- #
- # for linux-ia64, leave the choice set to ifort (do not change!)
- if ($TARGET == linux-ia64) set FORTRAN=ifort
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
-
- if ($TARGET == linux64) then
- 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 2008-10-12 07:39:04.000000000 -0400
-@@ -105,7 +105,7 @@
- remoteshell = argv[++i];
- } else {
- if((remoteshell = getenv("DDI_RSH")) == NULL) {
-- remoteshell = (char *) strdup("rsh");
-+ remoteshell = (char *) strdup("ssh");
- }
- }
-
-diff -Naur gamess/lked gamess.new/lked
---- gamess/lked 2008-04-11 14:47:43.000000000 -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.
- #
--set TARGET=ibm64
--chdir /u1/mike/gamess
-+set TARGET=linux32
-+#chdir /u1/mike/gamess
- #
- # ---- and now the script begins...
- #
-@@ -299,22 +299,22 @@
- #
- if ($TARGET == linux32) then
- #
-- set FORTRAN=g77 # choose from g77, gfortran, ifort, pgf77, f2c
-+ set FORTRAN=gentoo-g77 # choose from g77, gfortran, ifort, pgf77, f2c
- #
- switch ($FORTRAN)
- case g77:
- set LDR='g77'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- set LIBRARIES=' '
- breaksw
- case gfortran:
- set LDR='gfortran'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set LIBRARIES=' '
- breaksw
- case ifort:
- set LDR='ifort'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- set LIBRARIES='-Vaxlib'
- breaksw
- case pgf77:
-@@ -344,22 +344,22 @@
- # Additional libraries not considered here are 32 bit versions
- # of Atlas, MKL, or ACML, they are perfectly reasonable choices.
- #
-- set BLASLIBRARY=' '
-- set BLAS='blas.o' # turn this off if a math library exists...
-+ set BLASLIBRARY=`pkg-config --libs blas`
-+ set BLAS=''
- #
-- if (-e /usr/lib/libblas.a) then
-- set BLASLIBRARY="-lblas"
-- set BLAS=' '
-- endif
-- if (-e /usr/local/bin/libblas-asci.a) then
-- set BLASLIBRARY="/usr/local/bin/libblas-asci.a"
-- set BLAS=' '
-- endif
-- if (-e /usr/local/lib/libatlas.a) then
-- set BLASLIBRARY="/usr/local/lib/libf77blas.a"
-- set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a"
-- set BLAS=' '
-- endif
-+# if (-e /usr/lib/libblas.a) then
-+# set BLASLIBRARY="-lblas"
-+# set BLAS=' '
-+# endif
-+# if (-e /usr/local/bin/libblas-asci.a) then
-+# set BLASLIBRARY="/usr/local/bin/libblas-asci.a"
-+# set BLAS=' '
-+# endif
-+# if (-e /usr/local/lib/libatlas.a) then
-+# set BLASLIBRARY="/usr/local/lib/libf77blas.a"
-+# set BLASLIBRARY="$BLASLIBRARY /usr/local/lib/libatlas.a"
-+# set BLAS=' '
-+# endif
- #
- if ($BLAS == 'blas.o') then
- echo " "
-diff -Naur gamess/runall gamess.new/runall
---- gamess/runall 2008-03-18 16:18:58.000000000 -0400
-+++ gamess.new/runall 2008-10-12 07:39:04.000000000 -0400
-@@ -10,7 +10,7 @@
- # Edit this file to set the base path to GAMESS, and execute it to be
- # sure all the jobs TERMINATED NORMALLY, and got correct numbers too.
- #
--chdir /u1/mike/gamess
-+#chdir /u1/mike/gamess
- set VERNO=00
- #
- foreach NUM ( 01 02 03 04 05 06 07 08 09 10 11 12 13 14 15 \
-diff -Naur gamess/rungms gamess.new/rungms
---- gamess/rungms 2008-03-13 19:56:18.000000000 -0400
-+++ gamess.new/rungms 2008-10-12 07:39:23.000000000 -0400
-@@ -54,7 +54,7 @@
- # of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
- #
- set TARGET=sockets
--set SCR=/scr/$USER
-+set SCR=`pwd`
- #
- set JOB=$1 # name of the input file xxx.inp, give only the xxx part
- set VERNO=$2 # revision number of the executable created by 'lked' step
-@@ -119,15 +119,15 @@
- #
- set echo
- # ASCII input files (see explanation above)
--setenv ERICFMT ~mike/gamess/ericfmt.dat
--setenv MCPPATH ~mike/gamess/mcpdata
-+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
-+setenv MCPPATH /usr/share/gamess/mcpdata
- setenv EXTBAS /dev/null
- setenv NUCBAS /dev/null
- #
--setenv MAKEFP ~$USER/scr/$JOB.efp
--setenv IRCDATA ~$USER/scr/$JOB.irc
-+setenv MAKEFP $SCR/$JOB.efp
-+setenv IRCDATA $SCR/$JOB.irc
- setenv INPUT $SCR/$JOB.F05
--setenv PUNCH ~$USER/scr/$JOB.dat
-+setenv PUNCH $SCR/$JOB.dat
- setenv AOINTS $SCR/$JOB.F08
- setenv MOINTS $SCR/$JOB.F09
- setenv DICTNRY $SCR/$JOB.F10
-@@ -157,8 +157,8 @@
- setenv SOINTY $SCR/$JOB.F32
- setenv SOINTZ $SCR/$JOB.F33
- setenv SORESC $SCR/$JOB.F34
--setenv SIMEN ~$USER/scr/$JOB.simen
--setenv SIMCOR ~$USER/scr/$JOB.simcor
-+setenv SIMEN $SCR/$JOB.simen
-+setenv SIMCOR $SCR/$JOB.simcor
- setenv GCILIST $SCR/$JOB.F37
- setenv HESSIAN $SCR/$JOB.F38
- setenv SOCCDAT $SCR/$JOB.F40
-@@ -303,7 +303,7 @@
- if (null$4 == null) set ELGNAME=ELGFILE
- set echo
- setenv AOINTS $SCR/$ELGNAME.F08
-- setenv ELGDOS ~$USER/scr/$JOB.ldos
-+ setenv ELGDOS $SCR/$JOB.ldos
- setenv ELGDAT $SCR/$ELGNAME.F71
- setenv ELGPAR $SCR/$ELGNAME.F72
- setenv ELGCUT $SCR/$ELGNAME.F74
-@@ -406,7 +406,7 @@
- if ($os == AIX) set GMSPATH=/u1/mike/gamess
- if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess
- if ($os == HP-UX) set GMSPATH=/zr/mike/gamess
-- if ($os == Linux) set GMSPATH=/cu/mike/gamess
-+ if ($os == Linux) set GMSPATH=/usr/bin
- if ($os == OSF1) set GMSPATH=/in/mike/gamess
- if ($os == SunOS) set GMSPATH=/hf/mike/gamess
- # special compilation for Sun E450 uSPARC (uname also= SunOS)
-@@ -452,33 +452,6 @@
- set HOSTLIST=(`hostname`)
- endif
- #
--# 2. This is an example of how to run on a 4-way SMP enclosure,
--# where all CPUs (aka COREs) are inside a -single- NODE.
--# The example is repeated for some nodes we use as 2-way's.
-- if ($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 2008-10-12 07:39:04.000000000 -0400
-@@ -331,6 +331,7 @@
- #ifdef LINUX32
-
- #include <stdlib.h>
-+#include <string.h>
- int memget_(nwords) int *nwords;
- { int nbytes;
- nbytes = (*nwords+2)*8;
-@@ -412,6 +413,7 @@
-
- #include <stdlib.h>
- #include <malloc.h>
-+#include <string.h>
-
- #define FORTINT long
-
diff --git a/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch b/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch
deleted file mode 100644
index 3113c1b95e09..000000000000
--- a/sci-chemistry/gamess/files/gamess-20100325.2.gentoo.patch
+++ /dev/null
@@ -1,388 +0,0 @@
-diff -urN gamess.orig/comp gamess/comp
---- gamess.orig/comp 2010-05-04 22:11:54.000000000 +0400
-+++ gamess/comp 2010-05-30 03:46:52.000000000 +0400
-@@ -1336,7 +1336,7 @@
- # g77 does not support FORTRAN logical units above 99, or 128 bit math.
- #
- case g77:
-- set OPT = '-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- if (($MODULE == qeigen) || ($MODULE == int2c)) then
-@@ -1366,7 +1366,7 @@
- # -std=legacy suppresses warnings about use of f77 constructs.
- #
- case gfortran:
-- set OPT='-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
- if (($MODULE == qeigen) || ($MODULE == int2c)) then
-@@ -1392,7 +1392,7 @@
- # optimizations in 32 bit mode, as a function of the ifort version.
- #
- case ifort:
-- set OPT = '-O3'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == delocl) set OPT='-O0' # from Cheol
- if ($MODULE == zheev) set OPT='-O0'
- set echo
-@@ -1504,7 +1504,7 @@
-
- case gfortran:
- # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
-- set OPT='-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == zheev) set OPT='-O0' # defensive compiling
- if (($MODULE == qeigen) || ($MODULE == int2c)) then
- mv -f $MODULE.f $MODULE.junk
-@@ -1533,7 +1533,7 @@
- # -WB means warn but don't fail on out-of-bounds array references
- # -ftz flushes underflow results to zero
- #
-- set OPT = '-O2'
-+ set gentoo-OPT = '-O2'
- if ($MODULE == guess) set OPT='-O0' # 10.0, exam39
- if ($MODULE == locpol) set OPT='-O1' # 10.0, makefp/gmres
- if ($MODULE == morokm) set OPT='-O0' # Jan Fredin
-diff -urN gamess.orig/compall gamess/compall
---- gamess.orig/compall 2010-05-11 23:22:04.000000000 +0400
-+++ gamess/compall 2010-05-30 03:46:16.000000000 +0400
-@@ -84,15 +84,14 @@
- endif
- endif
- if ($TARGET == linux32) set extraflags='-DLINUX32'
--if ($TARGET == linux64) then
-+if ($TARGET == linux64) then
-+ set chip=`uname -m`
- # Ubuntu uses the non-standard -m flag, its -p replies "unknown"
-- set chip=`uname -p`
-- if ($chip == unknown) set chip=`uname -m`
-- if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
-- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
-+ if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
-+ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
- endif
- if ($TARGET == mac32) set extraflags='-DLINUX32'
--if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
-+if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
- if ($TARGET == necsx) set extraflags='-DNECSX -size_t64'
- if ($TARGET == sgi32) set extraflags='-DSGI32 -n32'
- if ($TARGET == sgi64) set extraflags='-DSGI64 -64'
-diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
---- gamess.orig/ddi/compddi 2010-05-10 17:34:25.000000000 +0400
-+++ gamess/ddi/compddi 2010-05-30 03:46:16.000000000 +0400
-@@ -640,7 +640,7 @@
-
- set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
- set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
- set CLIBS = "-lpthread"
-
-@@ -693,7 +693,7 @@
- set ARCH='-m64'
- if (`uname -p` == ia64) set ARCH=''
-
-- set CC = 'gcc'
-+ set gentoo-CC = 'gcc'
- set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
- set CLIBS = "-lpthread"
-
-diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
---- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 14:16:12.000000000 +0400
-+++ gamess/ddi/kickoff/ddikick.c 2010-05-30 03:46:16.000000000 +0400
-@@ -105,7 +105,7 @@
- remoteshell = argv[++i];
- } else {
- if((remoteshell = getenv("DDI_RSH")) == NULL) {
-- remoteshell = (char *) strdup("rsh");
-+ remoteshell = (char *) strdup("ssh");
- }
- }
-
-diff -urN gamess.orig/lked gamess/lked
---- gamess.orig/lked 2010-05-06 22:00:32.000000000 +0400
-+++ gamess/lked 2010-05-30 03:46:16.000000000 +0400
-@@ -61,7 +61,7 @@
- #
- # optional Nuclear-Electronic Orbital method, using NEO code
- # neostb.o is dummy substitute from the standard GAMESS distribution.
--set NEO=false
-+set NEO=true
- if ($NEO == true) then
- set NEOOBJ="neo.o neobas.o neocas.o neoden.o neofci.o"
- set NEOOBJ="$NEOOBJ neog2a.o neog2b.o neog2c.o neogrd.o"
-@@ -372,17 +372,17 @@
- switch ($GMS_FORTRAN)
- case g77:
- set LDR='g77'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- set FORTLIBS=' '
- breaksw
- case gfortran:
- set LDR='gfortran'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set FORTLIBS=' '
- breaksw
- case ifort:
- set LDR='ifort'
-- set LDOPTS=' ' # add '-Wl,-M' to see load map
-+ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
- set FORTLIBS='-Vaxlib'
- breaksw
- case pgf77:
-@@ -392,7 +392,7 @@
- breaksw
- case f2c:
- set LDR='gcc'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set FORTLIBS='-lf2c -lm'
- breaksw
- default:
-@@ -441,12 +441,7 @@
- # If the ATLAS comes with static libraries, link to them
- # so that only the compile node has to have the libraries.
- # Otherwise, attempt a link against shared object libs.
-- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
-- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
-- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
-- else
-- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
-- endif
-+ set MATHLIBS=`pkg-config --libs blas`
- set BLAS=' '
- breaksw
-
-@@ -480,12 +475,12 @@
- switch ($GMS_FORTRAN)
- case gfortran:
- set LDR='gfortran'
-- set LDOPTS=' '
-+ set gentoo-LDOPTS=' '
- set FORTLIBS=' '
- breaksw
- case ifort:
- set LDR='ifort'
-- set LDOPTS='-i8' # -Wl,-M generates a load map
-+ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map
- # this auxiliary library seems to have disappeared in ifort 10
- set FORTLIBS=' '
- if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
-@@ -551,12 +546,7 @@
- # If the ATLAS comes with static libraries, link to them
- # so that only the compile node has to have the libraries.
- # Otherwise, attempt a link against shared object libs.
-- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
-- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
-- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
-- else
-- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
-- endif
-+ set MATHLIBS=`pkg-config --libs blas`
- set BLAS=' '
- breaksw
-
-diff -urN gamess.orig/runall gamess/runall
---- gamess.orig/runall 2009-02-28 02:57:18.000000000 +0300
-+++ gamess/runall 2010-05-30 03:46:16.000000000 +0400
-@@ -10,7 +10,6 @@
- #
- # Only the following two lines need to be customized:
- #
--chdir /u1/mike/gamess
- set VERNO=00
- #
- # Loop over all Ntest jobs supplied with GAMESS
-@@ -27,7 +26,7 @@
- gms -v $VERNO -q ti -l exam$NUM.log exam$NUM
- sleep 5
- else
-- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log
-+ rungms exam$NUM $VERNO 1 >& exam$NUM.log
- endif
- @ i++
- end
-diff -urN gamess.orig/rungms gamess/rungms
---- gamess.orig/rungms 2010-05-06 23:08:56.000000000 +0400
-+++ gamess/rungms 2010-05-30 03:46:16.000000000 +0400
-@@ -55,7 +55,7 @@
- # one for LoadLeveler "ll-gms" on the IBM SP line.
- #
- set TARGET=sockets
--set SCR=/scr/$USER
-+set SCR=`pwd`
- #
- set JOB=$1 # name of the input file xxx.inp, give only the xxx part
- set VERNO=$2 # revision number of the executable created by 'lked' step
-@@ -122,17 +122,17 @@
- #
- set echo
- # ASCII input files (see explanation above)
--setenv ERICFMT ~mike/gamess/ericfmt.dat
--setenv MCPPATH ~mike/gamess/mcpdata
-+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
-+setenv MCPPATH /usr/share/gamess/mcpdata
- setenv EXTBAS /dev/null
- setenv NUCBAS /dev/null
- #
--setenv MAKEFP ~$USER/scr/$JOB.efp
--setenv GAMMA ~$USER/scr/$JOB.gamma
--setenv TRAJECT ~$USER/scr/$JOB.trj
--setenv RESTART ~$USER/scr/$JOB.rst
-+setenv MAKEFP $SCR/$JOB.efp
-+setenv GAMMA $SCR/$JOB.gamma
-+setenv TRAJECT $SCR/$JOB.trj
-+setenv RESTART $SCR/$JOB.rst
- setenv INPUT $SCR/$JOB.F05
--setenv PUNCH ~$USER/scr/$JOB.dat
-+setenv PUNCH $SCR/$JOB.dat
- setenv AOINTS $SCR/$JOB.F08
- setenv MOINTS $SCR/$JOB.F09
- setenv DICTNRY $SCR/$JOB.F10
-@@ -311,7 +311,7 @@
- if (null$4 == null) set ELGNAME=ELGFILE
- set echo
- setenv AOINTS $SCR/$ELGNAME.F08
-- setenv ELGDOS ~$USER/scr/$JOB.ldos
-+ setenv ELGDOS $SCR/$JOB.ldos
- setenv ELGDAT $SCR/$ELGNAME.F71
- setenv ELGPAR $SCR/$ELGNAME.F72
- setenv ELGCUT $SCR/$ELGNAME.F74
-@@ -439,7 +439,7 @@
- if ($os == AIX) set GMSPATH=/u1/mike/gamess
- if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess
- if ($os == HP-UX) set GMSPATH=/zr/mike/gamess
-- if ($os == Linux) set GMSPATH=/cu/mike/gamess
-+ if ($os == Linux) set GMSPATH=/usr/bin
- if ($os == OSF1) set GMSPATH=/in/mike/gamess
- if ($os == SunOS) set GMSPATH=/hf/mike/gamess
- # special compilation for Sun E450 uSPARC (uname also= SunOS)
-@@ -485,67 +485,6 @@
- set NNODES=1
- set HOSTLIST=(`hostname`)
- endif
--#
--# 2. This is an example of how to run on a 4-way SMP enclosure,
--# where all CPUs (aka COREs) are inside a -single- NODE.
--# The example is repeated for some nodes we use as 2-way's.
-- if ($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 pb.msg.chem.iastate.edu:
-- case bi.msg.chem.iastate.edu:
-- case po.msg.chem.iastate.edu:
-- case at.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.
--# Since their names never change, we just can just specify them.
--# Note that we can use a short name like 'bb' if and only if
--# system name resolution can map them onto the true host names.
-- if (`hostname` == aa.msg.chem.iastate.edu) then
-- set NNODES=$NCPUS
-- set HOSTLIST=(aa bb cc dd ee ff)
-- endif
--#
--# 4. An example of 16 uniprocessor boxes in a Beowulf-type cluster.
--# Because they are uniprocessors, we just set NNODES = NCPUS.
--# Their host names fall into the pattern fly1 to fly16,
--# which we can turn into a HOSTLIST with a small loop.
-- if (`hostname` == fly1.fi.ameslab.gov) then
-- set NNODES=$NCPUS
-- set HOSTLIST=()
-- set nmax=$NCPUS
-- if ($nmax > 16) set nmax=16
-- @ CPU=1
-- while ($CPU <= $nmax)
-- set HOSTLIST=($HOSTLIST fly$CPU)
-- @ CPU++
-- end
-- unset $CPU
-- endif
--#
--# 5. Scalable Computing Lab's clusters running PBS batch queues.
- # Here the task is to manipulate the dynamically assigned host
- # names into the HOSTLIST string for the kickoff program,
- # and to request the host name of the fast network adapters.
-@@ -554,8 +493,6 @@
- #
- # The IBM cluster has two Gigabit adapters in each 4-way SMP,
- # while the AXP cluster is based on a Myrinet network.
-- if (`uname` == AIX) set NETEXT=".gig,.gig2"
-- if (`uname` == Linux) set NETEXT=".myri"
- #
- # repeated host names in the PBS host file indicate being assigned
- # CPUs in the same SMP enclosure, which we must count up correctly.
-@@ -586,12 +523,11 @@
- @ NNODES = 1
- @ NSMPCPU = 1
- set spacer1=":cpus="
-- set spacer2=":netext="
- while($IPROC <= $nmax)
- set MYPROC=`sed -n -e "$IPROC p" $PBS_NODEFILE`
- set MYPROC=`echo $MYPROC | awk '{split($0,a,"."); print a[1]}'`
- if($MYPROC != $MYNODE) then
-- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT)
-+ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU)
- set MYNODE=$MYPROC
- @ NSMPCPU = 0
- @ NNODES++
-@@ -599,13 +535,13 @@
- @ IPROC++
- @ NSMPCPU++
- end
-- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT)
-+ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU)
- endif
- #
- # we have now finished setting up a correct HOSTLIST.
- # uncomment the next two if you are doing script debugging.
--#--echo "The generated host list is"
--#--echo $HOSTLIST
-+ echo "The generated host list is"
-+ echo $HOSTLIST
- #
-
- #
-diff -urN gamess.orig/tools/checktst/checktst gamess/tools/checktst/checktst
---- gamess.orig/tools/checktst/checktst 2008-12-30 18:33:09.000000000 +0300
-+++ gamess/tools/checktst/checktst 2010-05-30 03:46:16.000000000 +0400
-@@ -3,11 +3,6 @@
- # Compare the results of GAMESS sample jobs to pre-stored correct values.
- # This script can be executed from any directory with write permissions.
- # Written by D. G. Fedorov, AIST, July 20, 2004.
--#
--# Only the path name in the very next line needs to be customized.
--#
--set GMSPATH=~/gamess
--
- # The Ntest outputs are assumed to be named exam01.log, exam02.log, ...
- # but the user will be allowed to specify the directory containing them.
- #
diff --git a/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch
new file mode 100644
index 000000000000..8b2a0899b1b5
--- /dev/null
+++ b/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch
@@ -0,0 +1,1718 @@
+diff -urN gamess.orig/comp gamess/comp
+--- gamess.orig/comp 2010-08-05 19:04:54.000000000 +0400
++++ gamess/comp 2010-12-07 20:29:13.000000000 +0300
+@@ -1390,7 +1390,7 @@
+ # g77 does not support FORTRAN logical units above 99, or 128 bit math.
+ #
+ case g77:
+- set OPT = '-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1420,7 +1420,7 @@
+ # -std=legacy suppresses warnings about use of f77 constructs.
+ #
+ case gfortran:
+- set OPT='-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+@@ -1446,7 +1446,7 @@
+ # optimizations in 32 bit mode, as a function of the ifort version.
+ #
+ case ifort:
+- set OPT = '-O3'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == delocl) set OPT='-O0' # from Cheol
+ if ($MODULE == zheev) set OPT='-O0'
+ set echo
+@@ -1558,7 +1558,7 @@
+ case gfortran:
+ # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
+ # -fno-automatic forces static storage of all local variables
+- set OPT='-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
+ mv -f $MODULE.f $MODULE.junk
+@@ -1587,7 +1587,7 @@
+ # -WB means warn but don't fail on out-of-bounds array references
+ # -ftz flushes underflow results to zero
+ #
+- set OPT = '-O2'
++ set gentoo-OPT = '-O2'
+ if ($MODULE == guess) set OPT='-O0' # 10.0, exam39
+ if ($MODULE == locpol) set OPT='-O1' # 10.0, makefp/gmres
+ if ($MODULE == morokm) set OPT='-O0' # Jan Fredin
+diff -urN gamess.orig/compall gamess/compall
+--- gamess.orig/compall 2010-10-01 19:37:31.000000000 +0400
++++ gamess/compall 2010-12-07 20:21:55.000000000 +0300
+@@ -84,15 +84,14 @@
+ endif
+ endif
+ if ($TARGET == linux32) set extraflags='-DLINUX32'
+-if ($TARGET == linux64) then
++if ($TARGET == linux64) then
++ set chip=`uname -m`
+ # Ubuntu uses the non-standard -m flag, its -p replies "unknown"
+- set chip=`uname -p`
+- if ($chip == unknown) set chip=`uname -m`
+- if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
+- if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
++ if ($chip == x86_64) set extraflags='-DLINUX64 -m64'
++ if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits
+ endif
+ if ($TARGET == mac32) set extraflags='-DLINUX32'
+-if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
++if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
+ if ($TARGET == necsx) set extraflags='-DNECSX -size_t64'
+ if ($TARGET == sgi32) set extraflags='-DSGI32 -n32'
+ if ($TARGET == sgi64) set extraflags='-DSGI64 -64'
+diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
+--- gamess.orig/ddi/compddi 2010-06-24 02:35:20.000000000 +0400
++++ gamess/ddi/compddi 2010-12-07 20:21:55.000000000 +0300
+@@ -628,7 +628,7 @@
+
+ set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
+ set CLIBS = "-lpthread"
+
+@@ -681,7 +681,7 @@
+ set ARCH='-m64'
+ if (`uname -p` == ia64) set ARCH=''
+
+- set CC = 'gcc'
++ set gentoo-CC = 'gcc'
+ set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
+ set CLIBS = "-lpthread"
+
+diff -urN gamess.orig/ddi/compddi.orig gamess/ddi/compddi.orig
+--- gamess.orig/ddi/compddi.orig 1970-01-01 03:00:00.000000000 +0300
++++ gamess/ddi/compddi.orig 2010-06-24 02:35:20.000000000 +0400
+@@ -0,0 +1,1313 @@
++#!/bin/csh
++#
++# 23 Jun 10 - script to compile the Distributed Data Interface (DDI)
++#
++# This produces a library 'libddi.a' which GAMESS links against,
++# and perhaps, a process kickoff program called 'ddikick.x' and
++# perhaps a test program 'ddi_test.x'.
++#
++if (-e install.info) then
++ source install.info
++else if (-e ../install.info) then
++ source ../install.info
++else
++ echo "Please run 'config' first, to set up GAMESS compiling information"
++ exit 4
++endif
++#
++# the configuration file read just above provides the next two variables,
++# and several other GMS_XXX values that will be used further down.
++#
++set TARGET=$GMS_TARGET
++chdir $GMS_PATH/ddi
++#
++# The following "numbers" make decisions based on 'config' values,
++# such as the machine target, and communication layer.
++# A human might want to review some of these selections, but if you
++# don't understand something, leave it alone.
++#
++# 1. Choose DDI communication layer, the only legal values are
++# sockets,mixed,mpi,shmem,lapi,armci
++# Please note that the correct choice is very often "sockets"!
++#
++# Use 'sockets' if a TCP/IP stack is available.
++# Choosing 'sockets' will produce a process kickoff
++# program 'ddikick.x', as well as the DDI library.
++# Every Unix has TCP/IP for its Ethernet, and "sockets"
++# is an highly rational choice for Ethernet clusters.
++# Use 'mixed' or 'mpi' for MPI-based high performance networks.
++# 'mixed' uses almost entirely MPI-1 calls, but uses a few
++# TCP/IP sockets to avoid some of MPI's polling, often
++# resulting in better wall clock times than 100% MPI.
++# 'mpi' runs use 100% MPI-1 calls, but this often bogs down
++# in polling, and can be much slower than 'mixed'.
++# Read about MPI in ~/gamess/ddi/readme.ddi
++# before choosing either 'mixed' or 'mpi'.
++# Use 'lapi' only on the IBM SP platform.
++# Use 'armci' for the IBM Blue Gene/L platform.
++# Use 'mpi' for the IBM Blue Gene/P platform.
++# Use 'mpi' for the Cray XT series.
++# Use 'mpi' for the SGI Altix or ICE, with its 'mpt' MPI library.
++# Use 'shmem' for the Cray X1 or X2 vector systems.
++# Use 'shmem' for the SGI Origin.
++#
++# Clusters should use TCP/IP sockets on networks up to and including GE,
++# but probably should use 'mpi' or 'mixed' on networks like Infiniband.
++#
++# As of April 2010, 'config' usually sets GMS_DDI_COMM to 'sockets'.
++# However, target 'linux64' may set GMS_DDI_COMM to 'mpi',
++# along with collecting information about which flavor of mpi, where
++# it is located, and so forth.
++# Thus IB clusters, presuming they do not select openMPI, should work.
++#
++set COMM = $GMS_DDI_COMM
++#
++# high end machines are just hardwired as follows. Don't change them.
++#
++if ($TARGET != ibm-bg) set GMS_BG_MODEL=" "
++if ($TARGET != ibm-bg) set GMS_ARMCI_PATH=" "
++#
++if ($TARGET == cray-xt) set COMM=mpi
++if (($TARGET == ibm-bg) && ($GMS_BG_MODEL == L)) set COMM=armci
++if (($TARGET == ibm-bg) && ($GMS_BG_MODEL == P)) set COMM=mpi
++if ($TARGET == ibm64-sp) set COMM=lapi
++if ($TARGET == cray-x1) set COMM=shmem
++if ($TARGET == sgi64) set COMM=shmem
++
++# 2. DDI node sizes
++# a. Maximum number of processors (cores) in your SMP enclosures
++# b. Maximum number of nodes (number of physical SMP enclosures)
++# It is OK if these values are a little larger than your system,
++# but a serious error if they are smaller!
++#
++set MAXCPUS = 8
++set MAXNODES = 128
++#
++if ($TARGET == cray-xt) then
++ set MAXCPUS=8
++ set MAXNODES=1024 # bump one or both of these to match your XT
++endif
++
++if ($TARGET == ibm-bg) then
++ if ($GMS_BG_MODEL == L) then
++ set MAXCPUS=2
++ set MAXNODES=1024 # bump to match your BG/L
++ endif
++ if ($GMS_BG_MODEL == P) then
++ set MAXCPUS=4
++ set MAXNODES=4096 # bump to match your BG/P
++ endif
++endif
++
++# 3. Use System V-style shared-memory
++# Please see the file readme.ddi for checking and changing
++# System V shared memory/IPC limits for your particular OS.
++# Turn System V memory off if:
++# 1) if you are unable to adjust system limits to higher values,
++# which requires cooperation from the 'root' account.
++# 2) on some systems with micro-kernels, SysV may be taboo.
++# 3) if SysV is just missing, e.g. in Cygwin under Windows.
++#
++set SYSV = true
++if ($TARGET == ibm-bg) set SYSV=false
++if ($COMM == armci) set SYSV=false
++if ($TARGET == win32) set SYSV=false
++if ($TARGET == win64) set SYSV=false
++
++# 5. If you are unable to compile the new DDI source code, in case
++# your operating system is very old (e.g. > 10 years) you might
++# choose to compile the original version of DDI by picking 'old'.
++# The execution script 'rungms' will need to use the old syntax
++# for ddikick.x, see 'readme.ddi' and inside that script.
++#
++set DDI_SOURCE=new
++
++# 6. If using MPI, select the path to the include file mpi.h
++# This part is for Linux clusters, where there are many different
++# MPI libraries, and they may be installed almost anywhere.
++#
++# For example, Intel MPI version 3.2 installed at the default
++# place would want to define something like
++# set MPI_INCLUDE_PATH = '/opt/intel/impi/3.2/include64'
++# Other scripting changes related to compiling and linking for
++# an MPI library are the "fge hack" in 'comp', and setting up
++# the message libraries in 'lked'.
++# Execution of GAMESS over MPI is left up to the user's ability
++# to modify 'rungms', based on the information about each MPI
++# contained in 'readme.ddi'!
++#
++set MPI_INCLUDE_PATH = ''
++#
++# big iron knows where its MPI is going to be found, below.
++if ($TARGET == ibm-bg) goto skip_mpi_setup
++if ($TARGET == cray-xt) goto skip_mpi_setup
++#
++# This is the end of the user selectable "numbered" options!
++#
++#
++# ------------------------------------------------------------------------- #
++# Troubleshooting -- If you should run into any errors while compiling,
++# check the following lists of common failures.
++#
++# 1) socklen_t is not defined. Uncomment the following line.
++# set SOCKLEN_T = "-Dsocklen_t=int"
++#
++# 2) turn on debugging output. set DEBUG_LEVEL to the level of debugging.
++# 0 ==> Debugging (e.g. arg checking) compiled in, but no extra output.
++# Note that 0 selects more debugging than the normal compilation.
++# 1 ==> Minimum debugging output.
++# 5 ==> Standard debugging output.
++# 10 ==> Significantly more output.
++# 15 ==> Even more ... probably best to avoid this one.
++# One can also call DDI_DEBUG(level) to set the desired level
++# around a troublesome piece of code.
++# Uncomment the following line to enable more argument checking:
++#
++# set DEBUG_LEVEL=0
++#
++# 3) If you want debugging output from only a particular CPU.
++# set DEBUG_CPU=RANK
++# set DEBUG_CPU=0
++#
++# 4) To make all point to point send/recv messages fully synchronous,
++# add the flag "-DSOC_SYNC" somewhere below, if TCP/IP, of course.
++#
++# ------------------------------------------------------------------------- #
++
++# ------------------------------------------------------------------------- #
++# Here is an index of the options that can be defined to the C compiler
++#
++# -DDDI_SOC -- use sockets; requires ddikick if mpi is not used.
++# -DDDI_MPI -- use MPI; must be kicked off with MPI kickoff;
++# assumes 1:1 mapping of compute processes and data servers
++# -DDDI_LAPI -- use LAPI for distributed data operations; kickoff using
++# the poe command; NO data servers
++# -DUSE_SYSV -- make use of System V shared-memory
++#
++# -DMACHINE -- defines the target architecture
++# -D_32_BIT -- specifies a 32-bit machine (64-bit default)
++# -DINT_SIZE=(int,long) -- defines the size of a FORTRAN integer
++# -D_UNDERSCORES=(0,1,2) -- number of underscores on a FORTRAN object
++# -DF77_UPPERCASE -- use UPPERCASE names for FORTRAN objects
++#
++# ------------------------------------------------------------------------- #
++
++
++echo " Building the Distributed Data Interface library"
++echo " started at `date`"
++echo " "
++if ($DDI_SOURCE == new) then
++ echo "Compiling for machine type $TARGET,"
++ echo "using communication model $COMM,"
++ echo "System V shared memory option set $SYSV,"
++ echo "with maxima of $MAXCPUS processors/node and $MAXNODES nodes."
++else
++ echo "Note, using DDI version 1 source code, for machine $TARGET."
++endif
++echo " "
++echo "This compilation should produce the DDI library libddi.a"
++#
++if ($COMM == sockets) \
++echo "This compilation should also produce the kick-off program ddikick.x"
++#
++echo " "
++#
++if (($GMS_DDI_COMM == mpi) || ($GMS_DDI_COMM == mixed)) then
++ switch ($GMS_MPI_LIB)
++ case impi:
++ set MPI_INCLUDE_PATH = "$GMS_MPI_PATH/include64"
++ breaksw
++ case mpich2:
++ case mvapich2:
++ case myrinet:
++ case openmpi:
++ case mpt:
++ set MPI_INCLUDE_PATH = "$GMS_MPI_PATH/include"
++ breaksw
++# MicroSoft MPI uses a compiler flag, set below, not a pathname
++ case msmpi:
++ if($GMS_FORTRAN == pgf77) set MPI_INCLUDE_PATH = " "
++ goto skip_mpi_setup
++ breaksw
++ default:
++ echo "unknown MPI software requested"
++ exit 4
++ breaksw
++ endsw
++# Double check that a valid path to MPI was provided.
++# Checking omitted in comp/lked as probably compddi will be run 1st.
++ if (-e $MPI_INCLUDE_PATH/mpi.h) then
++ echo "The MPI-1 software library to be used is $GMS_MPI_LIB,"
++ echo "with the include file 'mpi.h' at $MPI_INCLUDE_PATH"
++ else
++ echo "Something is wrong with your MPI definitions in 'config',"
++ echo "since there is no such file $MPI_INCLUDE_PATH/mpi.h"
++ exit 4
++ endif
++endif
++#
++skip_mpi_setup:
++
++echo " "
++
++# ------------- set options forced by the choices made above ------------- #
++
++# --------------------- #
++# Communication Options #
++# --------------------- #
++ if($COMM == sockets) then
++ set DDI_COMM = '-DDDI_SOC'
++ endif
++
++ if($COMM == mixed) then
++ set DDI_COMM = '-DDDI_MPI -DDDI_SOC'
++ endif
++
++ if($COMM == mpi) then
++ set DDI_COMM = '-DDDI_MPI'
++ endif
++
++ if($COMM == lapi) then
++ set DDI_COMM = '-DDDI_MPI -DDDI_LAPI'
++ endif
++
++ if($COMM == shmem) then
++ set DDI_COMM = ' '
++ endif
++
++ if($COMM == armci) then
++ set DDI_COMM = "-DDDI_MPI -DDDI_ARMCI"
++ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBPUT"
++ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBGET"
++ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBACC"
++ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_WAIT"
++ endif
++
++# remember, the L is using ARMCI, with all the flags just above
++ if ($TARGET == ibm-bg) then
++ if ($GMS_BG_MODEL == L) set DDI_COMM = "-DDDI_BGL $DDI_COMM"
++ if ($GMS_BG_MODEL == P) set DDI_COMM = "-DDDI_BGP $DDI_COMM"
++ endif
++
++
++# ---------------------- #
++# System V Shared-Memory #
++# ---------------------- #
++ if($SYSV == true) set DDI_COMM = "$DDI_COMM -DUSE_SYSV"
++
++
++# --------------------- #
++# Troubleshooting Flags #
++# --------------------- #
++ set DDI_OPTS = "$DDI_COMM"
++ set DDI_OPTS = "$DDI_OPTS -DMAX_SMP_PROCS=$MAXCPUS -DMAX_NODES=$MAXNODES"
++
++# 1) socklen_t
++ if($?SOCKLEN_T == 0) set SOCKLEN_T = " "
++ set DDI_OPTS = "$DDI_OPTS $SOCKLEN_T"
++
++# 2) debugging options
++ if($?DEBUG_LEVEL == 0) then
++ set DEBUG_LEVEL = ""
++ else
++ set DEBUG_LEVEL = "-DDDI_DEBUG=$DEBUG_LEVEL"
++ endif
++ set DDI_OPTS = "$DDI_OPTS $DEBUG_LEVEL"
++
++# 3) debugging a particular cpu
++ if($?DEBUG_CPU == 0) then
++ set DEBUG_CPU = ""
++ else
++ set DEBUG_CPU = "-DDDI_DEBUG_CPU=$DEBUG_CPU"
++ endif
++ set DDI_OPTS = "$DDI_OPTS $DEBUG_CPU"
++
++
++# ------------- start of machine specific option selection -------------- #
++
++ unset CFLAGS
++
++# ------------ #
++# Compaq Tru64 #
++# ------------ #
++# Notes:
++# AXP systems may be labeled Digital, Compaq, or HP depending on age.
++# Similarly the O/S has various names, including OSF/1, Digital Unix.
++# This target is used for all such systems, and works for Linux too.
++#
++# Old C compilers ("cc -V | more -5") such as 5.6 require that you
++# add -Dsocklen_t=int to CFLAGS below, while newer versions such
++# as 5.9, 6.1, ... have the new data type socklen_t present.
++#
++ if($TARGET == axp64) then
++
++ set UNAME = `uname`
++ set CC = 'cc'
++ if($UNAME == Linux) set CC = 'ccc'
++ set NumUS=1
++ if($UNAME == Linux) set NumUS=2
++
++ set CFLAGS = "-DCOMPAQ -O4 -ansi_alias -std -I./"
++ set CLIBS = "-lpthread"
++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=$NumUS"
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = ' '
++
++ set FORTRAN = 'f77'
++ if($UNAME == Linux) set FORTRAN = 'fort'
++ set FORT_FLAGS = '-i8 -v '
++ set FORT_LIBS = ''
++
++ endif
++
++
++# ------- #
++# Cray X1 #
++# ------- #
++# this machine based on an antiquated SHMEM interface,
++# creating serious doubt that this is a working machine.
++ if($TARGET == cray-x1) then
++ set RANLIB_FLAGS = ' '
++ echo "Compiling: ddit3e.o for use on the Cray X1"
++ set echo
++ #---ftn -O2 -Ossp,aggress -xomp -dp -sdefault64 -c -V shmem/ddit3e.f
++ ../comp ddit3e
++ unset echo
++
++ if(-e ddit3e.o) then
++ ar cr libddi.a ddit3e.o
++ rm -f ddit3e.o
++ echo "Finished compiling: ddit3e.o"
++ goto finishOK
++ else
++ echo "Error compiling: ddit3e.o"
++ exit 4
++ endif
++
++ set FORTRAN = 'ftn'
++ set FORT_FLAGS = '-O2 -V -xomp -dp -sdefault64 -Ossp'
++ set FORT_LIBS = ''
++ endif
++
++
++# ------- #
++# Cray XT #
++# ------- #
++if ($TARGET == cray-xt) then
++ echo "---------------"
++ echo "Loaded modules:"
++ echo "---------------"
++ module list
++
++# two choices not included in the configuration step
++# These must match 'comp' and 'lked', and loaded software modules.
++# valid choices: gnu (Ran's choice), pathscale, intel, cray, pgi
++ set GMS_XT_COMP = 'pgi'
++# valid choices: i7, barcelona, shanghai, or blank
++ set GMS_XT_ARCH = ' '
++
++ set CC='cc'
++ set CFLAGS='-DLINUX64 -DCRAY_MPI -DUSE_MPI_BARRIER -I./'
++
++ switch ($GMS_XT_COMP)
++ case pgi:
++ set CFLAGS="$CFLAGS -O3 -mcmodel=medium -fastsse -Mfpmisalign"
++ breaksw
++ case pathscale:
++ set CFLAGS="$CFLAGS -O3 -m64 -fstrict-aliasing"
++ breaksw
++ case gnu:
++ set CFLAGS="$CFLAGS -O3 -m64 -fstrict-aliasing"
++ breaksw
++ case intel:
++ case cray:
++ default:
++ set CFLAGS="$CFLAGS -O3"
++ breaksw
++ endsw
++
++ switch ($GMS_XT_ARCH)
++ case barcelona:
++ set CFLAGS = "$CFLAGS -tp barcelona-64 -Mfpmisalign"
++ breaksw
++ case shanghai:
++ set CFLAGS = "$CFLAGS -tp shanghai-64 -Mfpmisalign"
++ breaksw
++ case i7:
++ set CFLAGS = "$CFLAGS -tp x64"
++ breaksw
++ default:
++ breaksw
++ endsw
++
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = ' '
++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=1"
++endif
++
++# ------------------- #
++# Fujitsu Prime Power #
++# ------------------- #
++ if($TARGET == fuji-pp32) then
++ set CC = 'fcc'
++ set CFLAGS='-DSUN32 -O -I./'
++ set CLIBS='-lpthread -lsocket -lnsl'
++ set F77_OPTS='-DINT_SIZE=int -D_UNDERSCORES=1'
++ set AR_FLAGS = '-cr'
++ set RANLIB_FLAGS = '-c'
++
++ set FORTRAN = 'f90'
++ set FORT_FLAGS = '-KV8PLUS -fs'
++ set FORT_LIBS = '-SSL2'
++ endif
++
++ if($TARGET == fuji-pp64) then
++ set CC = 'fcc'
++ set CFLAGS='-KV9 -DSUN64 -O -I./'
++ set CLIBS='-KV9 -lsocket -lnsl -lpthread'
++ set F77_OPTS='-DINT_SIZE=long -D_UNDERSCORES=1'
++ set AR_FLAGS = '-cr'
++ set RANLIB_FLAGS = '-c'
++
++ set FORTRAN = 'f90'
++ set FORT_FLAGS = '-KV9 -fs -CcdII8'
++ set FORT_LIBS = '-SSL2'
++ endif
++
++
++# ----- #
++# HP-UX #
++# ----- #
++ if($TARGET == hpux32) then
++ set CC = 'cc'
++ set CFLAGS = '-DHPUX32 +O3 +DD32 -D_32_BIT +O3 -I./'
++ set CLIBS = '-lpthread'
++
++ set F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=0'
++
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = '-c'
++
++ set FORTRAN = 'f90'
++ set FORT_FLAGS = '+O2 +Ofastaccess +noppu'
++ set FORT_LIBS = '-ldld +U77'
++ endif
++
++# see the note in readme.ddi if you have trouble compiling with
++# the socklen_t redefinition (this may occur on PA-RISC systems).
++ if($TARGET == hpux64) then
++ set CC = 'cc'
++ set CFLAGS = '-DHPUX64 +O3 +DD64 -D_REENTRANT -Dsocklen_t=int -I./'
++ set CLIBS = '-lpthread'
++
++ set F77_OPTS = '-DINT_SIZE=long -D_UNDERSCORES=0'
++
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = ' '
++
++ set FORTRAN = 'f90'
++ set FORT_FLAGS = '+DD64 +O2 +i8 +noppu'
++ set FORT_LIBS = '-ldld +U77'
++ endif
++
++
++# ---------- #
++# IBM 32-bit #
++# ---------- #
++ if($TARGET == ibm32) then
++ set CC = 'xlc_r'
++ set CFLAGS = "-DIBM32 -D_32_BIT -O3"
++ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto"
++ set CFLAGS = "$CFLAGS -qtune=auto -qstrict -I./"
++ set CLIBS = "-lpthread"
++
++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=0"
++
++ set AR_FLAGS = '-r -s -X 32'
++ set RANLIB_FLAGS = ' '
++
++ set FORTRAN = 'xlf'
++ set FORT_FLAGS = '-O2 -qarch=com -qflag=W:W -qhalt=W -qnosave'
++ set FORT_LIBS = ''
++ endif
++
++
++# ---------- #
++# IBM 64-bit #
++# ---------- #
++ if($TARGET == ibm64 || $TARGET == ibm64-sp) then
++ if (`uname` == AIX) then
++ set CC = 'xlc_r'
++ if($TARGET == ibm64-sp) set CC = 'mpcc_r'
++ set CFLAGS = "-O3 -q64 -DIBM64"
++ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto"
++ set CFLAGS = "$CFLAGS -qtune=auto -qstrict -I./"
++ set AR_FLAGS = '-r -s -X 64'
++ else
++ set CC = 'gcc'
++ set CFLAGS = '-O2 -m64 -DIBM64 -I./'
++ set AR_FLAGS = 'cr'
++ endif
++
++ set CLIBS = "-lpthread"
++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=0"
++ set RANLIB_FLAGS = ' '
++
++ set FORTRAN = 'xlf'
++ if(`uname` == AIX) then
++ set FORT_FLAGS = '-q64 -qintsize=8'
++ set FORT_LIBS = ' '
++ else
++ set FORT_FLAGS = '-q64 -qintsize=8'
++ set FORT_LIBS = '-lxlf90_r'
++ endif
++ if($TARGET == ibm64-sp) then
++ set FORTRAN = 'mpxlf_r'
++ set FORT_FLAGS = '-O2 -q64 -qintsize=8 -qarch=pwr3 -qtune=pwr3 -qspillsize=1500 -qflag=W:W -qhalt=W -qnosave'
++ set FORT_LIBS = '-llapi_r'
++ endif
++ endif
++
++
++# ------------- #
++# IBM Blue Gene #
++# ------------- #
++# IBM seems to put the compilers on the path, but not ar,
++# so the full path to that is given to it.
++#
++# Note: if ARMCI is installed, DDI can be run using ARMCI as a
++# one-sided library, without data servers. Installation of
++# ARMCI must have been performed already, you may need to check
++# the path name below for its include files.
++#
++# This machine can run over MPI-1 with data servers (COMM=mpi),
++# if your Blue Gene does not have AMRCI installed.
++#
++# This is a limited memory machine, so request a smaller buffer
++# for global sum than the default.
++#
++ if ($TARGET == ibm-bg) then
++ set CFLAGS = "-O3 -DIBMBG -D_32_BIT -DDDI_BUFFER_SIZE=1048576"
++ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto"
++ set CFLAGS = "$CFLAGS -qstrict -I./"
++
++# the old model uses ARMCI and the system's MPI
++ if ($GMS_BG_MODEL == L) then
++ set CC = 'blrts_xlc'
++ set CFLAGS = "$CFLAGS -I/bgl/BlueLight/ppcfloor/bglsys/include"
++ set CFLAGS = "$CFLAGS -I$GMS_ARMCI_PATH/src"
++ set AR="/bgl/BlueLight/ppcfloor/blrts-gnu/bin/powerpc-bgl-blrts-gnu-ar"
++ endif
++# The new model uses MPI only
++ if ($GMS_BG_MODEL == P) then
++ set CC = 'bgxlc_r'
++ set CFLAGS = "$CFLAGS -I/bgsys/drivers/ppcfloor/comm/include"
++ set CFLAGS = "$CFLAGS -I/bgsys/drivers/ppcfloor/arch/include"
++ set AR="ar"
++ endif
++
++ set CLIBS = ""
++
++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=0"
++
++ set AR_FLAGS = '-cr'
++ set RANLIB_FLAGS = ' '
++
++ set FORTRAN = 'mpixlf_r' #?
++ set FORT_FLAGS = '-O2 -qarch=440 -qflag=W:W -qhalt=W -qnosave '
++ set FORT_LIBS = ''
++ endif
++
++
++# ---------------------------------------- #
++# Linux for 32 bit systems (Red Hat, etc.) #
++# ---------------------------------------- #
++# see comments just above the Linux 64 bit clause just below.
++#
++ if($TARGET == linux32) then
++
++ set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c
++
++ set CC = 'gcc'
++ set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./"
++ set CLIBS = "-lpthread"
++
++ switch ($FORTRAN)
++ case g77:
++ case pgf77:
++ case f2c:
++ set NumUS=2
++ breaksw
++ case gfortran:
++ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4"
++ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc"
++ set NumUS=1
++ breaksw
++ case ifort:
++ set NumUS=1
++ breaksw
++ default:
++ echo "Please spell your linux32 FORTRAN compiler correctly."
++ exit 4
++ endsw
++
++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=$NumUS"
++
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = ' '
++
++ set FORT_FLAGS = '-O2'
++ set FORT_LIBS = ' '
++ endif
++
++# ---------------------------------------------- #
++# Linux for 64 bit PCs (both AMD and Intel chips #
++# ---------------------------------------------- #
++# note that DDI is in C, so FORTRAN below is not used except for a
++# test program. The compiler name also lets this script choose the
++# the number of trailing underscores needed, but more importantly,
++# deals with gfortran's use of names prefixed by _gfortran_ in its
++# library of FORTRAN callable routines.
++#
++# Note that in all cases, we use the gcc compiler from GNU for
++# the compilation of DDI, even if a non-GNU FORTRAN is used.
++#
++ if($TARGET == linux64) then
++
++ set FORTRAN=$GMS_FORTRAN # might be gfortran, ifort, pgf77, pathf90
++#
++# Itan2 does not allow -m32/-m64 flags, it's all 64 bit pointers.
++#
++ set ARCH='-m64'
++ if (`uname -p` == ia64) set ARCH=''
++
++ set CC = 'gcc'
++ set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
++ set CLIBS = "-lpthread"
++
++ switch ($FORTRAN)
++ case gfortran:
++ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4"
++ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc"
++ set NumUS=1
++ set FORT_FLAGS = "-O2 $ARCH -fdefault-integer-8 -std=legacy"
++ breaksw
++ case pgf77:
++ set NumUS=1
++ set CFLAGS = "$CFLAGS -mcmodel=medium"
++ set FORT_FLAGS = "-O2 $ARCH -i8 -i8storage -mcmodel=medium"
++ breaksw
++ case ifort:
++ set NumUS=1
++ set FORT_FLAGS = "-O2 -i8"
++ breaksw
++ case pathf90:
++ set NumUS=2
++ set FORT_FLAGS = "-O2 $ARCH -i8"
++ breaksw
++ default:
++ echo "Please spell your linux64 FORTRAN compiler correctly."
++ exit 4
++ endsw
++
++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=$NumUS"
++
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = ' '
++
++ set FORT_LIBS = ' '
++ endif
++
++
++# ----------------------- #
++# NEC SX vector processor #
++# ----------------------- #
++# Caution! This has not been tested, but rather it is an educated guess.
++ if($TARGET == necsx) then
++ set CC = 'c++'
++ set CFLAGS = "-DNECSX -O -I./ -size_t64"
++ set CLIBS = "-lpthread"
++
++ set F77_OPTS = '-DINT_SIZE=long -D_UNDERSCORES=1'
++
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = ' '
++
++ set FORTRAN = 'f90'
++ set FORT_FLAGS = '-ebw -size_t64 -Wf"-Nv"'
++ set FORT_LIBS = ''
++ endif
++
++
++# -------- #
++# Mac OS X #
++# -------- #
++# OS X 10.1 will not work at all, 10.2 is primitive, 10.3 needs an edit below.
++# for 64 bit mode, we need at least OS X 10.4, but >= 10.5 is more better.
++#
++ if (($TARGET == mac32) || ($TARGET == mac64)) then
++
++ set FORTRAN=$GMS_FORTRAN # will be g77 or gfortran
++
++ set CC = 'gcc'
++ set CFLAGS = "-DMACOSX"
++ if ($TARGET == mac64) set CFLAGS = "-DLINUX -m64"
++ set CFLAGS = "$CFLAGS -O3 -fstrict-aliasing -I./"
++ set CLIBS = "-lpthread"
++
++ # uncomment next line for OS X 10.3
++ #---set CFLAGS = "$CFLAGS -Dsocklen_t=int"
++
++ switch ($FORTRAN)
++ case g77:
++ set NumUS=2
++ set FORT_FLAGS = '-O2'
++ set FORT_LIBS = ''
++ breaksw
++ case gfortran:
++ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4"
++ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc"
++ set NumUS=1
++ set FORT_FLAGS = '-O2 -m64 -fdefault-integer-8 -std=legacy'
++ if ($TARGET == mac32) set FORT_FLAGS = '-O2 -std=legacy'
++ set FORT_LIBS = ''
++ breaksw
++ default:
++ echo Your OS X FORTRAN compiler was not correctly specified.
++ exit
++ breaksw
++ endsw
++
++ set F77_OPTS = "-DINT_SIZE=int"
++ if($TARGET == mac64) set F77_OPTS = "-DINT_SIZE=long"
++ set F77_OPTS = "$F77_OPTS -D_UNDERSCORES=$NumUS"
++
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = '-c'
++
++ endif
++
++
++# ---------- #
++# SGI 32-bit #
++# ---------- #
++ if($TARGET == sgi32) then
++ set CC='cc'
++ set CFLAGS='-DSGI32 -n32 -i4 -O -I./'
++ set CLIBS='-lpthread'
++
++ set F77_OPTS='-DINT_SIZE=int -D_UNDERSCORES=1'
++ set AR_FLAGS='-cr'
++ set RANLIB_FLAGS=' '
++
++ set FORTRAN = 'f77'
++ set FORT_FLAGS = '-O2 -automatic -G0 -n32 -i4 -woff 136,2290' #?
++ set FORT_LIBS = ''
++
++ endif
++
++
++# ---------- #
++# SGI 64-bit #
++# ---------- #
++# There is a bit of trouble with the Origin:
++# The SHMEM option dies upon touching AO integral files
++# The Sockets option usually can't start 16 or more processes
++# The old version has to start data servers which are awkward on Origin
++ if($TARGET == sgi64) then
++ switch ($COMM)
++ case shmem:
++ echo "Compiling: ddio3k.o"
++ #---set echo
++ #---f77 -O2 -automatic -G0 -64 -i8 -woff 2290 -c shmem/ddio3k.f
++ #---unset echo
++ ../comp ddio3k
++
++ if(-e ddio3k.o) then
++ ar -cr libddi.a ddio3k.o
++ rm -f ddio3k.o
++ echo "Finished compiling: ddio3k.o"
++ goto finishOK
++ else
++ echo "Error compiling: ddio3k.o"
++ exit 4
++ endif
++ breaksw
++ case sockets:
++ set CC = 'cc -64 -mips4'
++ set CFLAGS = '-DSGI64 -O -I./'
++ set CLIBS='-lpthread'
++ set F77_OPTS='-DINT_SIZE=long -D_UNDERSCORES=1'
++ set AR_FLAGS = '-cr'
++ set RANLIB_FLAGS = '-c'
++ breaksw
++ default:
++ echo SGI 64 bits requires COMM of sockets or shmem.
++ exit 3
++ breaksw
++ endsw
++
++ set FORTRAN = 'f77'
++ set FORT_FLAGS = '-O2 -automatic -G0 -64 -i8 -woff 136,2290' #?
++ set FORT_LIBS = ''
++
++ endif
++
++
++# ---------- #
++# Sun 32-bit #
++# ---------- #
++ if($TARGET == sun32) then
++
++ if(`uname -p` == sparc) set ARCH='-xarch=v8plus'
++ if(`uname -p` == i386) set ARCH='-xarch=pentium_pro'
++
++ set CC = 'cc'
++ set CFLAGS = "$ARCH -DSUN32 -O -Dsocklen_t=int -D_32_BIT -I./"
++ set CLIBS = "-lsocket -lnsl -lpthread"
++
++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=1"
++
++ set AR_FLAGS = '-cr'
++ set RANLIB_FLAGS = '-c'
++
++ set FORTRAN = $GMS_FORTRAN
++ if ($FORTRAN == f77) set FORT_FLAGS = "$ARCH -O2"
++ if ($FORTRAN == f90) set FORT_FLAGS = "$ARCH -O2 -xtypemap=integer:32"
++ set FORT_LIBS="-lsocket -lnsl -lpthread"
++
++ endif
++
++
++# ---------- #
++# Sun 64-bit #
++# ---------- #
++ if($TARGET == sun64) then
++# define ARCH, compilers after v 8.3 should say the simple -m64
++ set xxx=$GMS_SUN_FORT_VERNO
++ set f90_major=$xxx:r
++ set f90_minor=$xxx:e
++ set newf90=false
++ if (($f90_major == 8) && ($f90_minor >= 3)) set newf90=true
++ if ($f90_major >= 9) set newf90=true
++
++ if ($newf90 == true) then
++ set ARCH=-m64
++ else
++ if (`uname -p` == sparc) set ARCH='-xarch=v9'
++ if (`uname -p` == i386) set ARCH='-xarch=amd64'
++ endif
++# so now ARCH is finally defined (used by both C and FORTRAN)
++
++ set CC = 'cc'
++ set CFLAGS = "$ARCH -DSUN64 -O -I./"
++ set CLIBS = '-lsocket -lnsl -lpthread'
++
++ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=1"
++
++ set AR_FLAGS = '-cr'
++ set RANLIB_FLAGS = '-c'
++
++ set FORTRAN = 'f90'
++ set FORT_FLAGS="$ARCH -O2 -xtypemap=integer:64"
++ set FORT_LIBS="-lsocket -lnsl -lpthread"
++ endif
++
++# ----------------- #
++# Microsoft Windows #
++# ----------------- #
++# Currently with only PGI compiler support.
++
++ if($TARGET == win32) then
++
++ set FORTRAN=pgf77 # choose from pgf77
++
++ switch ($FORTRAN)
++ case pgf77:
++ set CC = 'pgcc'
++#
++# For more detailed information as to which flags are being used
++# by the compiler during the build - uncomment the line below.
++#
++ set CC = "$CC -v"
++#
++ set CFLAGS = '-DLINUX -DWINDOWS -DUSE_DDI_COLLECTIVE_ROUTINES -DOLDDDITIMER'
++ if ($GMS_WIN_OPT == baseline) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O0"
++ if ($GMS_WIN_OPT == linux) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O3"
++ if ($GMS_WIN_OPT == fast) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast"
++ if ($GMS_WIN_OPT == testing) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast $GMS_WIN_FLAGS"
++ set CFLAGS = "$CFLAGS $GMS_WIN_TP -I./include"
++ set NumUS=2
++ if ($COMM == mpi) then
++ echo "---------------------------------------------- ATTENTION ----------------------------------------------"
++ echo "- We are using MPI and not TCP/IP sockets so please ignore the following compiler warning message: -"
++ echo "- libddi.a(tcp_sockets.o) : warning LNK####: no public symbols found; archive member will be inaccessible -"
++ echo "-----------------------------------------------------------------------------------------------------------"
++ endif
++ breaksw
++ default:
++ echo "Please spell your win32 bit FORTRAN compiler name correctly."
++ exit 4
++ endsw
++ set CLIBS = ' '
++ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=$NumUS"
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = ' '
++ endif
++
++ if($TARGET == win64) then
++
++ set FORTRAN=pgf77 # choose from pgf77
++
++ switch ($FORTRAN)
++ case pgf77:
++ set CC = 'pgcc'
++#
++# For more detailed information as to which flags are being used
++# by the compiler during the build - uncomment the line below.
++#
++ set CC = "$CC -v"
++#
++ set CFLAGS = '-DLINUX -DWINDOWS -DWINDOWS64 -DUSE_DDI_COLLECTIVE_ROUTINES -DOLDDDITIMER'
++# set CFLAGS = '-DLINUX -DWINDOWS -DWINDOWS64 -DOLDDDITIMER'
++ if ($GMS_WIN_OPT == baseline) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O0"
++ if ($GMS_WIN_OPT == linux) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O2"
++ if ($GMS_WIN_OPT == fast) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast"
++ if ($GMS_WIN_OPT == testing) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast $GMS_WIN_FLAGS"
++ set CFLAGS = "$CFLAGS $GMS_WIN_TP -I./include"
++ set NumUS=1
++ if ($COMM == mpi) then
++ echo "---------------------------------------------- ATTENTION ----------------------------------------------"
++ echo "- We are using MPI and not TCP/IP sockets so please ignore the following compiler warning message: -"
++ echo "- libddi.a(tcp_sockets.o) : warning LNK####: no public symbols found; archive member will be inaccessible -"
++ echo "-----------------------------------------------------------------------------------------------------------"
++ endif
++ breaksw
++ default:
++ echo "Please spell your win64 bit FORTRAN compiler name correctly."
++ exit 4
++ endsw
++ set CLIBS = ' '
++ set F77_OPTS = "-DINT_SIZE=__int64 -D_UNDERSCORES=$NumUS $GMS_WIN_FLAGS"
++ set AR_FLAGS = 'cr'
++ set RANLIB_FLAGS = ' '
++ endif
++
++# this is how we trap for an unsupported machine.
++ if ($?CFLAGS) then
++ else
++ echo The compddi script does not select a correct TARGET machine type.
++ echo What you typed when editing this script was $TARGET
++ exit 4
++ endif
++
++# ------------- end of machine specific option selection -------------- #
++
++
++ echo Attempting to remove binary files from previous DDI build...
++ rm -f src/*.o
++ if (-e libddi.a) rm -f libddi.a
++ if (-e kickoff/libddikick.a) rm -f kickoff/libddikick.a
++ if (-e ddikick.x) rm -f ddikick.x
++ if (-e ddi_test.x) rm -f ddi_test.x
++ if (-e ddi_server.x) rm -f ddi_server.x
++ echo " "
++ echo Beginning the DDI compilation at `date`
++ echo " "
++
++# --------------------------------------------------- #
++# append the MPI include path to the C compiler flags
++# --------------------------------------------------- #
++ if($COMM == mixed) set CFLAGS = "$CFLAGS -I$MPI_INCLUDE_PATH"
++ if($COMM == mpi) then
++ switch ($GMS_MPI_LIB)
++ case msmpi:
++ set CFLAGS = "$CFLAGS -Mmpi=msmpi"
++ breaksw
++ case CrayXT:
++ breaksw
++ default:
++ set CFLAGS = "$CFLAGS -I$MPI_INCLUDE_PATH"
++ breaksw
++ endsw
++ endif
++
++
++ if($DDI_SOURCE == old) goto old
++
++
++# ---------------------- #
++# Compile common objects #
++# ---------------------- #
++# In this context, common means the TCP/IP kickoff program
++# will also be using this code, so save into its library too.
++#
++# Here and elsewhere, Microsoft Windows requires -o to name object files
++#
++ chdir src
++ foreach OBJ ( soc_create std_system tcp_sockets \
++ debug parse_node_args \
++ )
++ echo "Compiling common object: $OBJ.o"
++ set echo
++ $CC $CFLAGS $DDI_OPTS -o $OBJ.o -c $OBJ.c
++ unset echo
++ if(-e $OBJ.o) then
++ echo "Finished compiling: $OBJ.o"
++ else
++ echo "Error compiling: $OBJ.o"
++ goto bombout
++ endif
++ ar $AR_FLAGS ../libddi.a $OBJ.o
++ if($COMM == sockets) ar $AR_FLAGS ../kickoff/libddikick.a $OBJ.o
++ echo " "
++ end
++ chdir ..
++
++# ------------------- #
++# Compile DDI objects #
++# ------------------- #
++# The bulk of the DDI library:
++ chdir src
++ set OBJ_LIST=(ddi ddi_send ddi_recv \
++ ddi_get ddi_put ddi_acc \
++ ddi_getacc ddi_distrib \
++ ddi_subpatch ddi_index ddi_recvany \
++ ddi_create ddi_destroy ddi_server \
++ ddi_finalize ddi_memory ddi_lapi \
++ ddi_isend ddi_irecv ddi_wait \
++ ddi_signals ddi_id ddi_timer \
++ ddi_gdlb ddi_dlb ddi_dlb_proc \
++ ddi_init sysv_ipc \
++ ddi_comm ddi_comm_group ddi_comm_send \
++ ddi_comm_recv ddi_comm_sync ddi_comm_gsum \
++ ddi_comm_bcast ddi_smp ddi_comm_create \
++ ddi_comm_nproc ddi_comm_nnode \
++ ddi_runtime \
++ ddi_util mmath \
++ ddi_arr ddi_arr_acc ddi_arr_add \
++ ddi_arr_dot ddi_arr_scalar ddi_arr_select )
++
++ # ARMCI objects
++ if ($COMM == armci) then
++ set OBJ_LIST=($OBJ_LIST \
++ ddi_armci ddi_armci_init ddi_armci_acc \
++ ddi_armci_get ddi_armci_put ddi_armci_getacc)
++ endif
++
++ # Blue Gene objects
++ if ($TARGET == ibm-bg) then
++ if ($GMS_BG_MODEL == L) set OBJ_LIST=($OBJ_LIST ddi_bgl)
++ if ($GMS_BG_MODEL == P) set OBJ_LIST=($OBJ_LIST ddi_bgp)
++ endif
++
++ # Microsoft Windows objects
++ if (($TARGET == win32) || ($TARGET == win64)) then
++ set OBJ_LIST=($OBJ_LIST windows)
++ endif
++
++ foreach OBJ ($OBJ_LIST)
++ echo "Compiling DDI object: $OBJ.o"
++ set echo
++ $CC $CFLAGS $DDI_OPTS -o $OBJ.o -c $OBJ.c
++ unset echo
++ if(-e $OBJ.o) then
++ echo "Finished compiling: $OBJ.o"
++ else
++ echo "Error compiling: $OBJ.o"
++ goto bombout
++ endif
++ ar $AR_FLAGS ../libddi.a $OBJ.o
++ echo " "
++ end
++ chdir ..
++
++
++# ------------------------ #
++# Compile FORTRAN Wrappers #
++# ------------------------ #
++ chdir src
++ echo "Compiling FORTRAN wrappers for DDI"
++ set echo
++ $CC $CFLAGS $DDI_OPTS $F77_OPTS -o ddi_fortran.o -c ddi_fortran.c
++ unset echo
++ if(-e ddi_fortran.o) then
++ echo "Finished compiling: ddi_fortran.o"
++ else
++ echo "Error compiling: ddi_fortran.o"
++ goto bombout
++ endif
++ ar $AR_FLAGS ../libddi.a ddi_fortran.o
++ echo " "
++ chdir ..
++
++
++# ------------------------ #
++# Compile DDI test program #
++# ------------------------ #
++# the test program should work over other communication libraries,
++# such as MPI-1, but for now we create it only for the very easy
++# case of TCP/IP.
++# We would need to add MPI library lists (not just an MPI include path)
++# to this script, in order to correctly build the test program.
++# That is postponed to some other time!
++ if($COMM == sockets) then
++ chdir test
++ echo "Creating DDI test program, ddi_test.x"
++ set echo
++ $FORTRAN $FORT_FLAGS -o ../ddi_test.x ddi_test.f \
++ ../libddi.a $FORT_LIBS $CLIBS
++ unset echo
++ if (-e ddi_test.o) rm -f ddi_test.o
++ echo " "
++ chdir ..
++ endif
++
++
++# --------------------------- #
++# Compile data_server program #
++# --------------------------- #
++# This program is not used by GAMESS, which acts as its own data server,
++# but might be useful if one wants a light-weight data server.
++# This program is in principle usable with MPI-1, but we have not yet
++# done the scripting to add all the MPI library possibilities here.
++ if($COMM == sockets) then
++ chdir server
++ echo "Creating standalone DDI data server program, data_server.x"
++ set echo
++ $CC $CFLAGS $DDI_OPTS -I../src -o ../data_server.x data_server.c \
++ ../libddi.a $CLIBS
++ unset echo
++ rm -f data_server.o
++ echo " "
++ chdir ..
++ endif
++
++
++# ------------------------------------------------------ #
++# Compile DDIKICK objects, and then link kickoff program #
++# ------------------------------------------------------ #
++# The reason for not inserting a "mv ddikick.x .." command in
++# this script is for situations when rebuilding the library is
++# done later, when one might not want to erase the previous
++# ddikick.x (i.e. if GAMESS jobs are running at the moment).
++#
++# note that some of the routines called by ddikick.x
++# have already been compiled above, and saved in
++# the kickoff program's library file.
++ if($COMM == sockets) then
++ chdir kickoff
++ echo "TCP/IP communications uses a special kickoff program, ddikick.x"
++ echo " "
++ foreach OBJ ( ddikick ddikick_error accept_tasks \
++ finalize_tasks kickoff_local kickoff_remote \
++ kickoff_pbs \
++ )
++ echo "Compiling ddikick object: $OBJ.o"
++ set echo
++ $CC $CFLAGS $DDI_OPTS -I../src -c $OBJ.c
++ unset echo
++ if(-e $OBJ.o) then
++ echo "Finished compiling: $OBJ.o"
++ else
++ echo "Error compiling: $OBJ.o"
++ goto bombout
++ endif
++ if ($OBJ != ddikick) ar $AR_FLAGS libddikick.a $OBJ.o
++ echo " "
++ end
++ #
++ ranlib $RANLIB_FLAGS libddikick.a
++ #
++ echo "Linking DDI kickoff program, ddikick.x"
++ set echo
++ $CC $CFLAGS $DDI_OPTS -o ../ddikick.x ddikick.o libddikick.a $CLIBS
++ unset echo
++ echo " "
++ echo "Don't forget to move ddikick.x up one directory level,"
++ echo "by a 'mv ddikick.x ..' command."
++ echo " "
++ rm -f *.o libddikick.a
++ chdir ..
++ endif
++
++
++# --------------------------- #
++# Compile OLD DDI source code #
++# --------------------------- #
++old:
++ if($DDI_SOURCE == old) then
++ chdir oldsrc
++ # ddisoc.c
++ echo "Compiling: ddisoc.o"
++ set echo
++ $CC $CFLAGS -c ddisoc.c
++ unset echo
++ if(-e ddisoc.o) then
++ echo "Finished compiling: ddisoc.o"
++ else
++ echo "Error compiling: ddisoc.c"
++ goto bombout
++ endif
++ ar $AR_FLAGS ../libddi.a ddisoc.o
++ echo ""
++
++ # ddi.src
++ echo "Compiling: ddi.o"
++ $FORTRAN $FORT_FLAGS -c ddi.f
++ if(-e ddi.o) then
++ echo "Finished compiling: ddi.o"
++ else
++ echo "Error compiling: ddi.o"
++ goto bombout
++ endif
++ ar $AR_FLAGS ../libddi.a ddi.o
++ rm -f ddi.o
++ echo ""
++
++ # ddikick.x
++ if(-e ../ddikick.x) rm -f ../ddikick.x
++ echo "Compiling: ddikick.x"
++ set echo
++ $CC $CFLAGS $DDI_OPTS -o ../ddikick.x ddikick.c $CLIBS
++ unset echo
++ echo ""
++ chdir ..
++ endif
++
++
++# ------------------------------------------------------------ #
++# End of compile script, run "ranlib" on the library and exit. #
++# ------------------------------------------------------------ #
++finishOK:
++
++# SGI's IRIX has its ranlib built into its ar command (very rational)
++ if (($TARGET != sgi64) && ($TARGET != sgi32)) then
++ ranlib $RANLIB_FLAGS libddi.a
++ endif
++
++ echo "DDI compilation ended successfully."
++ rm -f src/*.o
++ date
++ time
++ exit
++
++# if something bad happens, remove all binary files,
++# to make sure the user realizes compddi crashed out.
++bombout:
++ echo " "
++ echo "DDI compilation did not finish correctly, please fix, and try again"
++ echo " "
++ chdir ..
++ if (-e libddi.a) rm -f libddi.a
++ if (-e kickoff/libddikick.a) rm -f kickoff/libddikick.a
++ if (-e ddikick.x) rm -f ddikick.x
++ if (-e ddi_test.x) rm -f ddi_test.x
++ if (-e ddi_server.x) rm -f ddi_server.x
++ rm -f src/*.o
++ rm -f kickoff/*.o
++ rm -f test/*.o
++ rm -f server/*.o
++ date
++ time
++ exit 8
+diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
+--- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 14:16:12.000000000 +0400
++++ gamess/ddi/kickoff/ddikick.c 2010-12-07 20:21:55.000000000 +0300
+@@ -105,7 +105,7 @@
+ remoteshell = argv[++i];
+ } else {
+ if((remoteshell = getenv("DDI_RSH")) == NULL) {
+- remoteshell = (char *) strdup("rsh");
++ remoteshell = (char *) strdup("ssh");
+ }
+ }
+
+diff -urN gamess.orig/lked gamess/lked
+--- gamess.orig/lked 2010-10-01 19:37:05.000000000 +0400
++++ gamess/lked 2010-12-07 20:26:57.000000000 +0300
+@@ -53,7 +53,7 @@
+ #
+ # 3. optional Nuclear-Electronic Orbital method, using NEO code
+ #
+-set NEO=false
++set NEO=true
+ #
+ # 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction
+ # see ~/gamess/libqc/aaa.readme.1st for more information
+@@ -356,17 +356,17 @@
+ switch ($GMS_FORTRAN)
+ case g77:
+ set LDR='g77'
+- set LDOPTS=' ' # add '-Wl,-M' to see load map
++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
+ set FORTLIBS=' '
+ breaksw
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS=' '
+ breaksw
+ case ifort:
+ set LDR='ifort'
+- set LDOPTS=' ' # add '-Wl,-M' to see load map
++ set gentoo-LDOPTS=' ' # add '-Wl,-M' to see load map
+ set FORTLIBS='-Vaxlib'
+ breaksw
+ case pgf77:
+@@ -376,7 +376,7 @@
+ breaksw
+ case f2c:
+ set LDR='gcc'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS='-lf2c -lm'
+ breaksw
+ default:
+@@ -427,12 +427,7 @@
+ # Otherwise, attempt a link against shared object libs.
+ # See the 64 bit Atlas below for a way to fix the linker's
+ # not being able to locate -lf77blas, if that happens.
+- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
+- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
+- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
+- else
+- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
+- endif
++ set MATHLIBS=`pkg-config --libs blas`
+ set BLAS=' '
+ breaksw
+
+@@ -466,12 +461,12 @@
+ switch ($GMS_FORTRAN)
+ case gfortran:
+ set LDR='gfortran'
+- set LDOPTS=' '
++ set gentoo-LDOPTS=' '
+ set FORTLIBS=' '
+ breaksw
+ case ifort:
+ set LDR='ifort'
+- set LDOPTS='-i8' # -Wl,-M generates a load map
++ set gentoo-LDOPTS=' ' # -Wl,-M generates a load map
+ # this auxiliary library seems to have disappeared in ifort 10
+ set FORTLIBS=' '
+ if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib'
+@@ -549,12 +544,7 @@
+ # ln -s liblapack_atlas.so.3.0 liblapack.so
+ # ln -s liblapack.so.3.0 liblapack.so
+ # It is strange the RPM's don't do these soft links for us.
+- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then
+- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a"
+- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a"
+- else
+- set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas"
+- endif
++ set MATHLIBS=`pkg-config --libs blas`
+ set BLAS=' '
+ breaksw
+
+diff -urN gamess.orig/runall gamess/runall
+--- gamess.orig/runall 2009-02-28 02:57:18.000000000 +0300
++++ gamess/runall 2010-12-07 20:21:55.000000000 +0300
+@@ -10,7 +10,6 @@
+ #
+ # Only the following two lines need to be customized:
+ #
+-chdir /u1/mike/gamess
+ set VERNO=00
+ #
+ # Loop over all Ntest jobs supplied with GAMESS
+@@ -27,7 +26,7 @@
+ gms -v $VERNO -q ti -l exam$NUM.log exam$NUM
+ sleep 5
+ else
+- ./rungms exam$NUM $VERNO 1 >& exam$NUM.log
++ rungms exam$NUM $VERNO 1 >& exam$NUM.log
+ endif
+ @ i++
+ end
+diff -urN gamess.orig/rungms gamess/rungms
+--- gamess.orig/rungms 2010-08-17 17:46:59.000000000 +0400
++++ gamess/rungms 2010-12-07 20:36:43.000000000 +0300
+@@ -55,7 +55,7 @@
+ # one for LoadLeveler "ll-gms" on the IBM SP line.
+ #
+ set TARGET=sockets
+-set SCR=/scr/$USER
++set SCR=`pwd`
+ #
+ set JOB=$1 # name of the input file xxx.inp, give only the xxx part
+ set VERNO=$2 # revision number of the executable created by 'lked' step
+@@ -122,17 +122,17 @@
+ #
+ set echo
+ # ASCII input files (see explanation above)
+-setenv ERICFMT ~mike/gamess/ericfmt.dat
+-setenv MCPPATH ~mike/gamess/mcpdata
++setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat
++setenv MCPPATH /usr/share/gamess/mcpdata
+ setenv EXTBAS /dev/null
+ setenv NUCBAS /dev/null
+ #
+-setenv MAKEFP ~$USER/scr/$JOB.efp
+-setenv GAMMA ~$USER/scr/$JOB.gamma
+-setenv TRAJECT ~$USER/scr/$JOB.trj
+-setenv RESTART ~$USER/scr/$JOB.rst
++setenv MAKEFP $SCR/$JOB.efp
++setenv GAMMA $SCR/$JOB.gamma
++setenv TRAJECT $SCR/$JOB.trj
++setenv RESTART $SCR/$JOB.rst
+ setenv INPUT $SCR/$JOB.F05
+-setenv PUNCH ~$USER/scr/$JOB.dat
++setenv PUNCH $SCR/$JOB.dat
+ setenv AOINTS $SCR/$JOB.F08
+ setenv MOINTS $SCR/$JOB.F09
+ setenv DICTNRY $SCR/$JOB.F10
+@@ -321,7 +321,7 @@
+ if (null$4 == null) set ELGNAME=ELGFILE
+ set echo
+ setenv AOINTS $SCR/$ELGNAME.F08
+- setenv ELGDOS ~$USER/scr/$JOB.ldos
++ setenv ELGDOS $SCR/$JOB.ldos
+ setenv ELGDAT $SCR/$ELGNAME.F71
+ setenv ELGPAR $SCR/$ELGNAME.F72
+ setenv ELGCUT $SCR/$ELGNAME.F74
+@@ -474,7 +474,7 @@
+ if ($os == AIX) set GMSPATH=/u1/mike/gamess
+ if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess
+ if ($os == HP-UX) set GMSPATH=/zr/mike/gamess
+- if ($os == Linux) set GMSPATH=/cu/mike/gamess
++ if ($os == Linux) set GMSPATH=/usr/bin
+ if ($os == OSF1) set GMSPATH=/in/mike/gamess
+ if ($os == SunOS) set GMSPATH=/hf/mike/gamess
+ # special compilation for Sun E450 uSPARC (uname also= SunOS)
+@@ -521,80 +521,6 @@
+ set HOSTLIST=(`hostname`)
+ endif
+ #
+-# 2. This is an example of how to run on a 4-way SMP enclosure,
+-# where all CPUs (aka COREs) are inside a -single- NODE.
+-# The example is repeated for some nodes we use as 2-way's.
+-# At other locations, you may wish to consider some of the examples
+-# that follow below, after commenting out this ISU-specific part.
+- if ($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 pb.msg.chem.iastate.edu:
+- case bi.msg.chem.iastate.edu:
+- case po.msg.chem.iastate.edu:
+- case at.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. How to run in a single computer, namely the local host.
+-# This example also presumes SysV was deliberatly *not* chosen
+-# when DDI was compiled, so that host names have to be repeated,
+-# instead of using the simpler localhost:cpus=$NCPU form.
+-#
+-#-- set HOSTLIST=()
+-#-- @ n=1
+-#-- while ($n <= $NCPUS)
+-#-- set HOSTLIST=($HOSTLIST localhost)
+-#-- @ n++
+-#-- end
+-#-- set NNODES=$NCPUS
+-#
+-# 4. A phony example, of four dual processors (arbitrary names)
+-# Since their names never change, we just can just specify them.
+-# Note that we can use a short name like 'bb' if and only if
+-# system name resolution can map them onto the true host names.
+- if (`hostname` == aa.msg.chem.iastate.edu) then
+- set NCPUS=8
+- set NNODES=4
+- set HOSTLIST=(aa:cpus=2 bb:cpus=2 cc:cpus=2 dd:cpus=2)
+- endif
+-#
+-# 5. An example of 16 uniprocessor boxes in a Beowulf-type cluster.
+-# Because they are uniprocessors, we just set NNODES = NCPUS.
+-# Their host names fall into the pattern fly1 to fly16,
+-# which we can turn into a HOSTLIST with a small loop.
+- if (`hostname` == fly1.fi.ameslab.gov) then
+- set NNODES=$NCPUS
+- set HOSTLIST=()
+- set nmax=$NCPUS
+- if ($nmax > 16) set nmax=16
+- @ CPU=1
+- while ($CPU <= $nmax)
+- set HOSTLIST=($HOSTLIST fly$CPU)
+- @ CPU++
+- end
+- unset $CPU
+- endif
+-#
+ # 6. Scalable Computing Lab's clusters running PBS batch queues.
+ # Here the task is to manipulate the dynamically assigned host
+ # names into the HOSTLIST string for the kickoff program,
+@@ -604,8 +530,6 @@
+ #
+ # The IBM cluster has two Gigabit adapters in each 4-way SMP,
+ # while the AXP cluster is based on a Myrinet network.
+- if (`uname` == AIX) set NETEXT=".gig,.gig2"
+- if (`uname` == Linux) set NETEXT=".myri"
+ #
+ # repeated host names in the PBS host file indicate being assigned
+ # CPUs in the same SMP enclosure, which we must count up correctly.
+@@ -636,12 +560,11 @@
+ @ NNODES = 1
+ @ NSMPCPU = 1
+ set spacer1=":cpus="
+- set spacer2=":netext="
+ while($IPROC <= $nmax)
+ set MYPROC=`sed -n -e "$IPROC p" $PBS_NODEFILE`
+ set MYPROC=`echo $MYPROC | awk '{split($0,a,"."); print a[1]}'`
+ if($MYPROC != $MYNODE) then
+- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT)
++ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU)
+ set MYNODE=$MYPROC
+ @ NSMPCPU = 0
+ @ NNODES++
+@@ -649,13 +572,13 @@
+ @ IPROC++
+ @ NSMPCPU++
+ end
+- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT)
++ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU)
+ endif
+ #
+ # we have now finished setting up a correct HOSTLIST.
+ # uncomment the next two if you are doing script debugging.
+-#--echo "The generated host list is"
+-#--echo $HOSTLIST
++ echo "The generated host list is"
++ echo $HOSTLIST
+ #
+
+ # One way to be sure that the master node of each subgroup
+diff -urN gamess.orig/tools/checktst/checktst gamess/tools/checktst/checktst
+--- gamess.orig/tools/checktst/checktst 2008-12-30 18:33:09.000000000 +0300
++++ gamess/tools/checktst/checktst 2010-12-07 20:21:55.000000000 +0300
+@@ -3,11 +3,6 @@
+ # Compare the results of GAMESS sample jobs to pre-stored correct values.
+ # This script can be executed from any directory with write permissions.
+ # Written by D. G. Fedorov, AIST, July 20, 2004.
+-#
+-# Only the path name in the very next line needs to be customized.
+-#
+-set GMSPATH=~/gamess
+-
+ # The Ntest outputs are assumed to be named exam01.log, exam02.log, ...
+ # but the user will be allowed to specify the directory containing them.
+ #