diff options
Diffstat (limited to 'science/gamess/files/patch-comp')
| -rw-r--r-- | science/gamess/files/patch-comp | 322 |
1 files changed, 0 insertions, 322 deletions
diff --git a/science/gamess/files/patch-comp b/science/gamess/files/patch-comp deleted file mode 100644 index 7d76843c8846..000000000000 --- a/science/gamess/files/patch-comp +++ /dev/null @@ -1,322 +0,0 @@ ---- comp.orig 2012-12-05 05:49:41.000000000 +0900 -+++ comp 2013-02-27 15:56:56.000000000 +0900 -@@ -97,6 +97,8 @@ - if ($TARGET == ibm-bg) set OK=true - if ($TARGET == linux32) set OK=true - if ($TARGET == linux64) set OK=true -+if ($TARGET == freebsd32) set OK=true -+if ($TARGET == freebsd64) set OK=true - if ($TARGET == mac32) set OK=true - if ($TARGET == mac64) set OK=true - if ($TARGET == necsx) set OK=true -@@ -149,6 +151,8 @@ - if ($TARGET == ibm-bg) set BLAS3=true - if (($TARGET == linux32) && ($GMS_MATHLIB != none)) set BLAS3=true - if (($TARGET == linux64) && ($GMS_MATHLIB != none)) set BLAS3=true -+if (($TARGET == freebsd32) && ($GMS_MATHLIB != none)) set BLAS3=true -+if (($TARGET == freebsd64) && ($GMS_MATHLIB != none)) set BLAS3=true - if ($TARGET == mac32) set BLAS3=true - if ($TARGET == mac64) set BLAS3=true - if ($TARGET == sgi32) set BLAS3=true -@@ -579,6 +583,26 @@ - endif - endif - # -+if ($TARGET == freebsd32) then -+ setenv MACHIN '*I32' -+ if ($MODULE == ddi) setenv MACHIN '*SOC' -+ if ($MODULE == iolib) setenv MACHIN '*UNX' -+ if ($MODULE == unport) setenv MACHIN '*L32' -+endif -+# -+if ($TARGET == freebsd64) then -+ setenv MACHIN '*I64' -+ if ($MODULE == ddi) setenv MACHIN '*SOC' -+ if ($MODULE == iolib) setenv MACHIN '*UNX' -+ if ($MODULE == unport) then -+ if ($GMS_FORTRAN == ifort) then -+ setenv MACHIN '*INT' -+ else -+ setenv MACHIN '*L64' -+ endif -+ endif -+endif -+ - if ($TARGET == mac32) then - setenv MACHIN '*I32' - if ($MODULE == ddi) setenv MACHIN '*SOC' -@@ -1640,6 +1664,137 @@ - endsw - # ... end of Linux on 32 bit processors. - endif -+if ($TARGET == freebsd32) then -+# -+# there are three supported 32 bit compilers: g77, gfortran, ifort -+# g77, -+# the gnu FORTRAN being included in older Linux distributions -+# lacks support for unit numbers over 99, or REAL*16 -+# gfortran, -+# the gnu FORTRAN being included in newer Linux distributions -+# this allows unit numbers over 99, but not REAL*16 -+# Intel's commercial ifort, -+# supports unit numbers above 99 and REAL*16 (runs all of GAMESS) -+ -+ switch ($GMS_FORTRAN) -+# -+# The meaning of g77's flags are -+# -O0, -O1, -O2, -O3 are the optimization levels, -O means -O1 -+# -Wno-globals -fno-globals together suppress argument type checking. -+# -fautomatic defeats use of static storage -+# -malign-double uses 64 bit data alignment -+# g77 does not support FORTRAN logical units above 99, or 128 bit math. -+# -+ case g77: -+ set OPT = '-O2' -+ if ($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 -+ mv -f $MODULE_F $MODULE.junk -+ sed -e "s/Q-/D-/g" \ -+ -e "s/Q+00/D+00/g" \ -+ -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE_F -+ rm -f $MODULE.junk -+ endif -+ if (($MODULE == iolib) || ($MODULE == inputa) || \ -+ ($MODULE == gamess) || ($MODULE == mp2ims)) then -+ mv -f $MODULE_F $MODULE.junk -+ sed -e "s/MXUNIT=299/MXUNIT=99/g" $MODULE.junk > $MODULE_F -+ rm -f $MODULE.junk -+ endif -+ set echo -+ g77 -c $OPT -malign-double -fautomatic \ -+ -Wno-globals -fno-globals $MODULE_F -+ unset echo -+ breaksw -+# -+# gfortran was included with Fedora Core distributions starting around FC4. -+# This is a 32 bit version, i.e. not using -fdefault-integer-8! -+# Unlike g77, gfortran allows for unit numbers above 100. -+# Like g77, gfortran does not support quadruple precision. -+# -Ox optimization level is from the gcc back end, x can be 0,1,2,3 -+# -std=legacy suppresses warnings about use of f77 constructs. -+# -+ case gfortran: -+ set OPT='-O2' -+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling -+ if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2 -+ if ($GMS_GFORTRAN_VERNO == 4.6) then -+ if ($MODULE == cosmo) set OPT='-O0' # this issue seen in 4.6.x -+ if ($MODULE == tddgrd) set OPT='-O0' # this issue seen in 4.6.1 -+ endif -+ if ($GMS_GFORTRAN_VERNO == 4.7) then -+ if ($MODULE == cosmo) set OPT='-O0' -+ if ($MODULE == dcscf) set OPT='-O0' -+ if ($MODULE == rohfcc) set OPT='-O0' -+ if ($MODULE == tddgrd) set OPT='-O0' -+ endif -+# as of 4.6 tested in late 2011, gfortran can do q.p.! -+ switch ($GMS_GFORTRAN_VERNO) -+ case 4.0: -+ case 4.1: -+ case 4.2: -+ 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" \ -+ -e "s/Q+00/D+00/g" \ -+ -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE_F -+ rm -f $MODULE.junk -+ endif -+ breaksw -+ case 4.6: -+ case 4.7: -+ set extraflags='-fno-whole-file' -+ breaksw -+ default: -+ echo Unrecognized gfortran version -+ exit 4 -+ breaksw -+ endsw -+# -+ set echo -+ %%FC%% -c $OPT -std=legacy $MODULE_F -+ unset echo -+ breaksw -+# -+# 3. Intel Fortran Compiler for Linux -+# -+# Note that this is more agressive (-O3 compared to -O2) than the -+# 64 bit compile below. If an ifort version gives you problems, -+# drop the optimization back to -O2. -+# Dmitri likes to use "-O3 -xN -ssp -unroll8 -ip -pad -opt_report", -+# but that may cause certain ifort versions to fail on some files. -+# See http://staff.aist.go.jp/d.g.fedorov/compgms.html for aggressive -+# optimizations in 32 bit mode, as a function of the ifort version. -+# -+ case ifort: -+ set OPT = '-O3' -+ if ($MODULE == delocl) set OPT='-O0' # from Cheol -+ if ($MODULE == prpamm) set OPT='-O0' # for exam13 -+ if ($MODULE == zheev) set OPT='-O0' -+ set EXTRAOPT=" " -+ if ($GMS_IFORT_VERNO >= 8) set EXTRAOPT="$EXTRAOPT -assume byterecl" -+ if ($GMS_IFORT_VERNO >= 10) set EXTRAOPT="$EXTRAOPT -vec-report0" -+ if ($GMS_IFORT_VERNO < 12) set EXTRAOPT="$EXTRAOPT -w95 -cm" -+ if ($GMS_IFORT_VERNO >= 12) set EXTRAOPT="$EXTRAOPT -warn nousage -inline-level=0" -+ set echo -+ ifort -c -i4 $OPT -ftz -auto $EXTRAOPT $MODULE_F -+ unset echo -+ breaksw -+# -+ default: -+ echo "Please spell your Linux 32 bit FORTRAN compiler name correctly." -+ exit 4 -+ breaksw -+ endsw -+# ... end of FreeBSD on 32 bit processors. -+endif -+ -+ - # - # ------ Linux on 64 bit chips ------ - # This should work on any 64 bit Linux release, for any type of -@@ -1897,6 +2052,136 @@ - endsw - # ... end of Linux on 64 bit processors. - endif -+ -+if ($TARGET == freebsd64) then -+# -+# there are two supported 64 bit compilers: gfortran, ifort -+# -+ switch ($GMS_FORTRAN) -+ -+ case gfortran: -+# -finit-real=<zero|inf|-inf|nan> could be interesting debug opt -+# -fno-automatic forces static storage of all local variables -+# -fno-whole-file suppresses argument's data type checking -+ set OPT='-O2' -+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" -+ -+ if ($GMS_GFORTRAN_VERNO == 4.6) then -+ if ($MODULE == cosmo) set OPT='-O0' # this issue seen in 4.6.1 -+ if ($MODULE == tddgrd) set OPT='-O0' # exam41, seen in 4.6.1 -+ endif -+ if ($GMS_GFORTRAN_VERNO == 4.7) then -+ if ($MODULE == cosmo) set OPT='-O0' -+ if ($MODULE == dcscf) set OPT='-O0' # exam44, seen in 4.7 only -+ if ($MODULE == rohfcc) set OPT='-O0' # exam47, seen in 4.7 only -+ if ($MODULE == tddgrd) set OPT='-O0' -+ endif -+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling -+ -+ set EXTRAOPT=" " -+ -+ if (($MODULE == cchem) || ($MODULE == ga)) then -+ mv $MODULE.f $MODULE.F -+ set MODULE_F=$MODULE.F -+ if ($GMS_LIBCCHEM == true) then -+ if ($MODULE == cchem) set EXTRAOPT="-DHAVE_CCHEM $extraflags" -+ if ($MODULE == ga) set EXTRAOPT="-I$GMS_PATH/libcchem/ga/include" -+ endif -+ endif -+# -+# as of 4.6 tested in late 2011, gfortran can do q.p.! -+ switch ($GMS_GFORTRAN_VERNO) -+ case 4.0: -+ case 4.1: -+ case 4.2: -+ case 4.3: -+ case 4.4: -+ case 4.5: -+ if (($MODULE == qeigen) || ($MODULE == int2c)) then -+ mv -f $MODULE_F $MODULE.junk -+ sed -e "s/Q-/D-/g" \ -+ -e "s/Q+00/D+00/g" \ -+ -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE_F -+ rm -f $MODULE.junk -+ endif -+ breaksw -+ case 4.6: -+ case 4.7: -+ set EXTRAOPT="$EXTRAOPT -fno-whole-file" -+ breaksw -+ default: -+ echo Unrecognized gfortran version -+ exit 4 -+ breaksw -+ endsw -+ -+ set echo -+ %%FC%% -c -fdefault-integer-8 $OPT -std=legacy $EXTRAOPT $MODULE_F -+ unset echo -+ breaksw -+ -+ case ifort: -+# -i4/-i8 set default integer length -+# -On can have n=1,2,3. Use of 3 caused problems with earlier -+# compilers, so it isn't being used here. Try it if you like. -+# stack storage for locals is governed by -auto versus -save. -+# -assume byterecl was introduced at ifort 8.0 (older versions will -+# print a message saying this flag is ignored). Newer versions -+# need this so that direct access file opens are measured in -+# bytes rather than the new default in v8.0, namely 4-byte units. -+# -vec-report0 suppresses loop vectorization messages (new in 10.0) -+# -w95 suppresses Hollerith initialization and other f90-like warnings -+# -cm means suppress comments about programming practices, -+# these two options spelled '-warn nousage' at version 12. -+# -WB means warn but don't fail on out-of-bounds array references -+# -ftz flushes underflow results to zero -+# -+ set OPT = '-O2' -+ if (".$GMS_DEBUG_FLAGS" != .) set OPT="$GMS_DEBUG_FLAGS" -+# alas, I'm so tired of hearing about so many versions failing to -+# diagonalize, that this time critical code is run w/o optimization. -+# Very many (all?) ifort versions have problems with eigen.src. -+ if ($MODULE == eigen) set OPT='-O0' # read note just above. -+ if ($MODULE == fmo) set OPT='-O1' # 12.0.4, exam37 -+ if ($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 -+ if ($MODULE == prpel) set OPT='-O1' # 10.0, exam13 -+ if (($MODULE == rohfcc) && ($GMS_IFORT_VERNO == 12)) \ -+ set OPT='-O0' # exam42+exam47 (op.sh.CC,IP-EOM) -+ if ($MODULE == tdxitr) set OPT='-O1' # 10.0, exam39 -+ if ($MODULE == vscf) set OPT='-O0' # intensities for combinations -+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling -+ -+ set EXTRAOPT=" " -+ -+ if (($MODULE == cchem) || ($MODULE == ga)) then -+ mv $MODULE.f $MODULE.F -+ set MODULE_F=$MODULE.F -+ if ($GMS_LIBCCHEM == true) then -+ if ($MODULE == cchem) set EXTRAOPT="-DHAVE_CCHEM" -+ if ($MODULE == ga) set EXTRAOPT="-I$GMS_PATH/libcchem/ga/include" -+ endif -+ endif -+ -+ if ($GMS_IFORT_VERNO >= 8) set EXTRAOPT="$EXTRAOPT -assume byterecl" -+ if ($GMS_IFORT_VERNO >= 10) set EXTRAOPT="$EXTRAOPT -vec-report0" -+ if ($GMS_IFORT_VERNO < 12) set EXTRAOPT="$EXTRAOPT -w95 -cm" -+ if ($GMS_IFORT_VERNO >= 12) set EXTRAOPT="$EXTRAOPT -warn nousage -inline-level=0" -+ set echo -+ ifort -c -i8 $OPT -ftz -auto $EXTRAOPT $MODULE_F -+ unset echo -+ breaksw -+# -+ default: -+ echo "Please spell your FreeBSD 64 bit FORTRAN compiler name correctly." -+ exit 4 -+ breaksw -+ endsw -+# ... end of FreeBSD on 64 bit processors. -+endif -+ -+ - # - # Apple Macintosh system using OS X - # jargon: 10.0=cheetah, 10.1=puma, 10.2=jaguar, 10.3=panther, |