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diff -urN gamess.orig/comp gamess/comp
--- gamess.orig/comp 2012-05-28 12:21:34.887403398 +0300
+++ gamess/comp 2012-05-28 13:45:38.415079520 +0300
@@ -1486,7 +1486,7 @@
# 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
@@ -1516,7 +1516,7 @@
# -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
@@ -1542,7 +1542,7 @@
# 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 == prpamm) set OPT='-O0' # for exam13
if ($MODULE == zheev) set OPT='-O0'
@@ -1661,13 +1661,14 @@
# -finit-real=<zero|inf|-inf|nan> could be interesting debug opt
# -fno-automatic forces static storage of all local variables
# -fno-whole-file suppresses argument's data type checking
- set OPT='-O2'
+ set gentoo-OPT='-O2'
+ set extraflags=''
if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
if ($GMS_GFORTRAN_VERNO == 4.6) then
if ($MODULE == tddgrd) set OPT='-O0' # this issue seen in 4.6.1
endif
if ($MODULE == zheev) set OPT='-O0' # defensive compiling
# as of 4.6 tested in late 2011, gfortran can do q.p.!
switch ($GMS_GFORTRAN_VERNO)
case 4.0:
case 4.1:
@@ -1675,7 +1676,6 @@
case 4.3:
case 4.4:
case 4.5:
- set extraflags=''
if (($MODULE == qeigen) || ($MODULE == int2c)) then
mv -f $MODULE.f $MODULE.junk
sed -e "s/Q-/D-/g" \
@@ -1687,6 +1687,11 @@
case 4.6:
set extraflags='-fno-whole-file'
breaksw
+ case 4.7:
+ if ($MODULE == fmoio) set OPT='-O2' # exam37
+ if ($MODULE == tddgrd) set OPT='-O0' # exam41
+ if ($MODULE == dcscf) set OPT='-O0' # exam44
+ breaksw
default:
echo Unrecognized gfortran version
exit 4
@@ -1713,7 +1718,7 @@
# -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 (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
# alas, I'm so tired of hearing about so many versions failing to
# diagonalize, that this time critical code is run w/o optimization.
@@ -1882,7 +1887,7 @@
unset echo
breaksw
case gfortran:
- 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 $MODULE.junk
diff -urN gamess.orig/compall gamess/compall
--- gamess.orig/compall 2011-05-17 22:53:33.000000000 +0200
+++ gamess/compall 2011-10-11 12:13:30.041087251 +0200
@@ -84,12 +84,11 @@
endif
endif
if ($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 ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc'
diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi
--- gamess.orig/ddi/compddi 2011-02-15 21:31:30.000000000 +0100
+++ gamess/ddi/compddi 2011-10-11 12:23:45.513796580 +0200
@@ -634,7 +634,7 @@
set FORTRAN=$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"
@@ -687,7 +687,7 @@
set ARCH='-m64'
if (`uname -p` == ia64) set ARCH=''
- set CC = 'gcc'
+ set gentoo-CC = 'gcc'
set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
set CLIBS = "-lpthread"
diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
--- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 12:16:12.000000000 +0200
+++ gamess/ddi/kickoff/ddikick.c 2011-10-11 12:25:11.862714681 +0200
@@ -105,7 +105,7 @@
remoteshell = argv[++i];
} else {
if((remoteshell = getenv("DDI_RSH")) == NULL) {
- remoteshell = (char *) strdup("rsh");
+ remoteshell = (char *) strdup("ssh");
}
}
diff -urN gamess.orig/lked gamess/lked
--- gamess.orig/lked 2011-08-11 17:41:02.000000000 +0200
+++ gamess/lked 2011-10-11 12:26:38.564634821 +0200
@@ -53,7 +53,7 @@
#
# 3. optional Nuclear-Electronic Orbital method, using NEO code
#
-set NEO=false
+set NEO=true
#
# 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction
# see ~/gamess/libcchem/aaa.readme.1st for more information
@@ -356,17 +356,17 @@
switch ($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'
@@ -556,12 +551,7 @@
# 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 2012-05-28 13:58:18.589671828 +0300
+++ gamess/runall 2012-05-28 14:00:57.635712103 +0300
@@ -46,7 +46,7 @@
xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM
sleep 2
else
- ./rungms exam$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 2012-05-28 14:03:08.390784789 +0300
+++ gamess/rungms 2012-05-28 14:18:12.424545548 +0300
@@ -57,9 +57,9 @@
# See also a very old LoadLeveler "ll-gms" for some IBM systems.
#
set TARGET=sockets
-set SCR=/scr/$USER
-set USERSCR=~$USER/scr
-set GMSPATH=/u1/mike/gamess
+set SCR=`pwd`
+set USERSCR=`pwd`
+set GMSPATH=/usr/bin
#
set JOB=$1 # name of the input file xxx.inp, give only the xxx part
set VERNO=$2 # revision number of the executable created by 'lked' step
@@ -1033,7 +1033,7 @@
# in the case of GDDI runs, we save the first PUNCH file only.
# If something goes wrong, the .F06.00x, .F07.00x, ... from the
# other groups are potentially interesting to look at.
-if ($GDDIjob == true) cp $SCR/$JOB.F07 ~/scr/$JOB.dat
+if ($GDDIjob == true) cp $SCR/$JOB.F07 $SCR/$JOB.dat
#
# Clean up the master's scratch directory.
#
diff -urN gamess.orig/rungms gamess/rungms
--- gamess.orig/gms-files.csh 2012-05-28 17:14:57.137387985 +0300
+++ gamess/gms-files.csh 2012-05-28 17:15:31.828413312 +0300
@@ -28,7 +28,7 @@
# to see all the file definitions (one is just below).
#
#---quiet---set echo
-setenv AUXDATA $GMSPATH/auxdata
+setenv AUXDATA /usr/share/gamess
setenv EXTBAS /dev/null
setenv NUCBAS /dev/null
setenv POSBAS /dev/null
|
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