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diff -Naurd gamess.orig/comp gamess/comp
--- gamess.orig/comp 2018-10-01 06:45:26.000000000 +0300
+++ gamess/comp 2018-10-23 17:24:42.094888310 +0300
@@ -1585,7 +1585,7 @@
#
case gfortran:
#
- set OPT='-O2'
+ set gentoo-OPT='-O2'
if ($MODULE == zheev) set OPT='-O0' # defensive compiling
set EXTRAOPT=" "
@@ -1698,7 +1698,7 @@
# optimizations in 32 bit mode, as a function of the ifort version.
#
case ifort:
- set OPT = '-O3'
+ set gentoo-OPT = '-O2'
if ($MODULE == delocl) set OPT='-O0' # from Cheol
if ($MODULE == prpamm) set OPT='-O0' # for exam13
if ($MODULE == zheev) set OPT='-O0'
@@ -1944,7 +1944,7 @@
#
# first, initialize OPT and EXTRAOPT
#
- set OPT='-O2'
+ set gentoo-OPT='-O2'
if ($MODULE == zheev) set OPT='-O0' # defensive compiling
set EXTRAOPT=" "
@@ -2109,7 +2109,7 @@
# -WB means warn but don't fail on out-of-bounds array references
# -ftz flushes underflow results to zero
#
- set OPT = '-O2'
+ set gentoo-OPT = '-O2'
if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS"
# alas, I'm so tired of hearing about so many versions failing to
# diagonalize, that this time critical code is run w/o optimization.
@@ -2331,6 +2331,10 @@
case 5.1:
case 5.2:
case 5.3:
+ case 5.4:
+ case 6.0:
+ case 6.1:
+ case 6.2:
if ($MODULE == cosmo) set OPT='-O0'
if ($MODULE == dcscf) set OPT='-O0'
if ($MODULE == tddgrd) set OPT='-O0'
diff -Naurd gamess.orig/ddi/compddi gamess/ddi/compddi
--- gamess.orig/ddi/compddi 2018-08-07 10:23:20.000000000 +0300
+++ gamess/ddi/compddi 2018-10-23 17:14:31.801671875 +0300
@@ -696,7 +696,7 @@
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"
@@ -751,7 +751,7 @@
if (`uname -p` == ia64) set ARCH=''
if (`uname -p` == aarch64) set ARCH='-mcpu=native'
- set CC = 'gcc'
+ set gentoo-CC = 'gcc'
set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./"
set CLIBS = "-lpthread"
diff -Naurd gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c
--- gamess.orig/ddi/kickoff/ddikick.c 2018-02-08 00:15:23.000000000 +0300
+++ gamess/ddi/kickoff/ddikick.c 2018-10-23 17:14:31.801671875 +0300
@@ -105,7 +105,7 @@
remoteshell = argv[++i];
} else {
if((remoteshell = getenv("DDI_RSH")) == NULL) {
- remoteshell = (char *) strdup("rsh");
+ remoteshell = (char *) strdup("ssh");
}
}
diff -Naurd gamess.orig/gms-files.csh gamess/gms-files.csh
--- gamess.orig/gms-files.csh 2018-10-01 06:45:26.000000000 +0300
+++ gamess/gms-files.csh 2018-10-23 17:14:31.802671840 +0300
@@ -28,7 +28,7 @@
# to see all the file definitions (one is just below).
#
#---quiet---set echo
-setenv AUXDATA $GMSPATH/auxdata
+setenv AUXDATA /usr/share/gamess
setenv EXTBAS /dev/null
setenv NUCBAS /dev/null
setenv EXTCAB /dev/null
diff -Naurd gamess.orig/lked gamess/lked
--- gamess.orig/lked 2018-10-01 06:45:26.000000000 +0300
+++ gamess/lked 2018-10-23 17:28:20.981434120 +0300
@@ -368,12 +368,12 @@
switch ($GMS_FORTRAN)
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 pgfortran:
@@ -432,12 +432,7 @@
# 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=`${PKG_CONFIG} --libs blas`
set BLAS=' '
breaksw
@@ -506,13 +501,13 @@
switch ($GMS_FORTRAN)
case gfortran:
set LDR='gfortran'
- set LDOPTS=' '
+ set gentoo-LDOPTS=' '
set FORTLIBS=' '
if ($GMS_OPENMP == true) set LDOPTS="$LDOPTS -fopenmp"
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'
@@ -672,12 +667,7 @@
# 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=`${PKG_CONFIG} --libs blas`
if ($CCHEM == true) then
set MATHLIBS="-L$GMS_MATHLIB_PATH -Wl,--start-group -lf77blas -latlas -lcblas -llapack -Wl,--end-group"
endif
diff -Naurd gamess.orig/runall gamess/runall
--- gamess.orig/runall 2018-02-08 00:15:24.000000000 +0300
+++ gamess/runall 2018-10-23 17:14:31.802671840 +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 -Naurd gamess.orig/rungms gamess/rungms
--- gamess.orig/rungms 2018-10-01 06:45:26.000000000 +0300
+++ gamess/rungms 2018-10-23 17:29:37.732820347 +0300
@@ -61,9 +61,9 @@
# See also a very old LoadLeveler "ll-gms" for some IBM systems.
#
set TARGET=sockets
-set SCR=/scr1/$USER
-set USERSCR=~/gamess-devv
-set GMSPATH=~/gamess-devv
+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
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