293 lines
10 KiB
Plaintext
293 lines
10 KiB
Plaintext
--- comp.orig 2009-01-11 00:10:02.000000000 +0900
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+++ comp 2009-05-08 12:12:09.000000000 +0900
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@@ -9,11 +9,11 @@
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# axp64,compaq-sc,cray-pvp,cray-t3e,cray-x1,cray-xd1,cray-xt3,
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# fuji-pp32,fuji-pp64,hpux32,hpux64,ibm32,ibm64,ibm64-sp,ibm-bg,
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# linux32,linux64,linux-ia64,mac32,mac64,macG5,necsx,
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-# sgi32,sgi64,sun32,sun64
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+# sgi32,sgi64,sun32,sun64,freebsd-amd64,freebsd-i386
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# 2. Choose your GAMESS directory tree.
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#
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-set TARGET=ibm64
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-chdir /u1/mike/gamess
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+set TARGET=%%ARCH%%
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+#chdir /u1/mike/gamess
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#
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# ---- and now the script begins...
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#
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@@ -49,6 +49,8 @@
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if ($TARGET == linux32) set OK=true
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if ($TARGET == linux64) set OK=true
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if ($TARGET == linux-ia64) set OK=true
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+if ($TARGET == freebsd-amd64) set OK=true
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+if ($TARGET == freebsd-i386) set OK=true
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if ($TARGET == mac32) set OK=true
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if ($TARGET == mac64) set OK=true
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if ($TARGET == macG5) set OK=true
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@@ -110,6 +112,8 @@
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if ($TARGET == mac32) set BLAS3=true
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if ($TARGET == mac64) set BLAS3=true
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if ($TARGET == macG5) set BLAS3=true
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+if ($TARGET == freebsd-i386) set BLAS3=true
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+if ($TARGET == freebsd-amd64) set BLAS3=true
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if ($TARGET == sgi32) set BLAS3=true
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if ($TARGET == sgi64) set BLAS3=true
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if (($TARGET == sun32) && (-e /opt/SUNWspro/lib/libsunperf.so)) set BLAS3=true
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@@ -493,6 +497,19 @@
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if ($MODULE == iolib) setenv MACHIN '*UNX'
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if ($MODULE == unport) setenv MACHIN '*INT'
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endif
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+if ($TARGET == freebsd-amd64) then
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+ setenv MACHIN '*I64'
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+ if ($MODULE == ddi) setenv MACHIN '*SOC'
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+ if ($MODULE == iolib) setenv MACHIN '*UNX'
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+ if ($MODULE == unport) setenv MACHIN '*L64'
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+endif
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+if ($TARGET == freebsd-i386) then
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+ setenv MACHIN '*I32'
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+ if ($MODULE == ddi) setenv MACHIN '*SOC'
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+ if ($MODULE == iolib) setenv MACHIN '*UNX'
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+ if ($MODULE == unport) setenv MACHIN '*L32'
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+endif
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+
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if (($TARGET == mac32) || ($TARGET == macG5)) then
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setenv MACHIN '*I32'
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if ($MODULE == ddi) setenv MACHIN '*SOC'
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@@ -1832,6 +1849,236 @@
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#-- f77 -c $OPT -stackvar $MODULE.f
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#-- unset echo
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#--endif
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+
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+#
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+# FreeBSD (i386)
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+#
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+if ($TARGET == freebsd-i386) then
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+#
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+# The target of freebsd-i386 requires that you select a FORTRAN compiler.
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+# There are five choices,
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+# g77,
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+# the default, because it is on our PCs at Iowa State!
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+# lacks support for unit numbers over 99, or REAL*16
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+# gfortran,
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+# the gnu FORTRAN being included in recent Linux distributions
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+# this allows unit numbers over 99, but not REAL*16
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+# Intel's commercial ifort,
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+# this is usually a bit faster, and supports both unit
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+# numbers above 99 and REAL*16 (i.e. runs all of GAMESS)
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+# Portland's commercial pgf77,
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+# lacks support for REAL*16
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+# the obsolete combination of f2c/gcc.
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+# lacks support for unit numbers over 99, or REAL*16
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+#
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+# Note that the source code is the same for any of the possibilities, so
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+# something missing means only that you can't run that particular thing:
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+# Use of RUNTYP=TDHFX requires file numbers over 99.
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+# Use of quadruple precision (MODEQR) in relativity requires REAL*16.
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+#
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+# The only thing you need to change is the next line.
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+# Note: you must make the analogous choice in compddi and lked, as well.
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+#
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+ set FORTRAN=%%FORTRAN%% # choose from g77, gfortran, ifort, pgf77, f2c
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+#
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+ switch ($FORTRAN)
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+#
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+# 1. Using g77 compiler. compiler version query: rpm -q gcc-g77
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+# If your RedHat is older than 6.0, see the f2c/gcc clause below.
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+#
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+# The meaning of g77's flags are
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+# -O0, -O1, -O2, -O3 are the optimization levels, -O means -O1
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+# -Wno-globals -fno-globals together suppress argument type checking.
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+# -fautomatic defeats use of static storage
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+# -malign-double uses 64 bit data alignment
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+# Tests on a representative GAMESS test suite (executing energy, gradient
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+# hessian code, as well as various SCF, MCSCF, MP2 runs, show that each
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+# of the more aggressive optimizations -ffast-math, -march=i586, and -O3
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+# gave speedups of less than 1% each. (-march=i686 slows a Celeron type
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+# Pentium II fractionally). None of these optimizations are used below.
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+#
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+ case g77:
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+ set OPT = '-O2'
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+ if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3
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+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
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+#
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+# g77 does not support FORTRAN logical units above 99, or 128 bit math.
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+#
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+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
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+ mv $MODULE.f $MODULE.junk
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+ sed -e "s/Q-/D-/g" \
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+ -e "s/Q+00/D+00/g" \
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+ -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ if (($MODULE == iolib) || ($MODULE == inputa)) then
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+ mv $MODULE.f $MODULE.junk
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+ sed -e "s/MXUNIT=299/MXUNIT=99/g" $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ set echo
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+ %%FC%% -c $OPT -malign-double -fautomatic \
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+ -Wno-globals -fno-globals $MODULE.f
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+ unset echo
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+ breaksw
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+#
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+# 2. Using gfortran compiler. Tested with gfortran 4.1.1 on FC5.
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+# gfortran was included with Fedora Core distributions starting around FC4.
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+# compiler version query: rpm -q gcc-gfortran
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+#
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+# This is a 32 bit version, i.e. not using -fdefault-integer-8!
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+# Unlike g77, gfortran allows for unit numbers above 100.
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+# Like g77, gfortran does not support quadruple precision.
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+#
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+# -Ox optimization level is from the gcc back end, x can be 0,1,2,3
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+# -std=legacy suppresses warnings about use of f77 constructs.
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+#
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+ case gfortran:
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+ set OPT='-O2'
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+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
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+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
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+ mv $MODULE.f $MODULE.junk
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+ sed -e "s/Q-/D-/g" \
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+ -e "s/Q+00/D+00/g" \
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+ -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ set echo
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+ %%FC%% -c $OPT -std=legacy $MODULE.f
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+ unset echo
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+ breaksw
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+#
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+# 3. Intel Fortran Compiler for Linux
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+# Please see the 64 bit Linux target for more details as to where
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+# to get this compiler, and its cost, and for an explanation of
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+# the command line arguments.
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+#
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+# Note that this is more agressive (-O3 compared to -O2) than the
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+# other two places in this file where ifort is used. If some
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+# version gives you problems, drop this back to -O2.
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+#
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+# Dmitri likes to use "-O3 -xN -ssp -unroll8 -ip -pad -opt_report",
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+# but that may cause certain ifort versions to fail on some files.
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+#
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+ case ifort:
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+ set OPT = '-O3'
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+ if ($MODULE == delocl) set OPT='-O0' # from Cheol
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+ if ($MODULE == zheev) set OPT='-O0'
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+ set echo
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+ %%FC%% -c -i4 $OPT -auto -assume byterecl -w95 -cm $MODULE.f
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+ unset echo
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+ breaksw
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+#
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+# 4. Portland Group compiler.
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+# This is a synthesis of recommendations from Fred Arnold and Brian
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+# Salter-Duke. -fast means -O2 -Munroll -Mnoframe, the latter option
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+# seems to be the source of several incorrect results. It is said that
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+# "-Munroll" and "-tp p6" gives no significant improvement in run times.
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+# The -Mlfs flag is supposed to cure the 2 GB file size limit.
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+# exam19 may hang when using this compiler. -Mlfs at link-time
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+# enables large file support. Your login script must set
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+# up the use of this compiler, along the lines of
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+# setenv PATH $PATH\:/usr/pgi/linux86/bin
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+# setenv PGI /usr/pgi
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+#
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+ case pgf77:
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+ if (($MODULE == qfmm) || ($MODULE == solib) || ($MODULE == zheev)) then
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+ mv $MODULE.f $MODULE.junk
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+ sed -e s/DREAL/DBLE/g $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
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+ mv $MODULE.f $MODULE.junk
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+ sed -e "s/Q-/D-/g" \
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+ -e "s/Q+00/D+00/g" \
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+ -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ set OPT = '-O2'
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+ if ($MODULE == zheev) set OPT = '-O2 -Kieee'
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+ if ($MODULE == bassto) set OPT = '-O0' # Takako
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+ set echo
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+ pgf77 -c $OPT -Msecond_underscore $MODULE.f
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+ unset echo
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+ breaksw
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+#
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+# 5. RedHat 4.x and 5.x's FORTRAN compiler was f2c/gcc.
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+# This is a totally obsolete option, actually.
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+#
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+ case f2c:
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+ if (($MODULE == qfmm) || ($MODULE == solib) || ($MODULE == zheev)) then
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+ mv $MODULE.f $MODULE.junk
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+ sed -e s/DREAL/DBLE/g $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
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+ mv $MODULE.f $MODULE.junk
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+ sed -e "s/Q-/D-/g" \
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+ -e "s/Q+00/D+00/g" \
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+ -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ if (($MODULE == iolib) || ($MODULE == inputa)) then
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+ mv $MODULE.f $MODULE.junk
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+ sed -e "s/MXUNIT=299/MXUNIT=99/g" $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ set OPT = '-O3 -malign-double'
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+ set echo
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+ f2c -w66 -a -Nn1604 -Nx800 $MODULE.f
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+ gcc -c $OPT $MODULE.c
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+ rm -f $MODULE.c
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+ unset echo
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+ breaksw
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+#
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+ default:
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+ echo Please spell your ia32 compiler correctly.
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+ exit 4
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+ breaksw
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+ endsw
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+# ... end of FreeBSD on 32 bit PC compiler choices.
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+endif
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+if ($TARGET == freebsd-amd64) then
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+#
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+# The only thing you need to change is the next line.
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+# Note: you must make the analogous choice in compddi and lked, as well.
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+#
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+ set FORTRAN=%%FORTRAN%% # choose from gfortran, ifort
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+#
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+ switch ($FORTRAN)
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+
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+ case gfortran:
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+ set OPT='-O2'
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+ if ($MODULE == zheev) set OPT='-O0' # defensive compiling
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+ if (($MODULE == qeigen) || ($MODULE == int2c)) then
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+ mv -f $MODULE.f $MODULE.junk
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+ sed -e "s/Q-/D-/g" \
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+ -e "s/Q+00/D+00/g" \
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+ -e "s/REAL\*16/DOUBLE PRECISION/" $MODULE.junk > $MODULE.f
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+ rm -f $MODULE.junk
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+ endif
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+ set echo
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+ %%FC%% -c -fdefault-integer-8 $OPT -std=legacy $MODULE.f
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+ unset echo
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+ breaksw
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+
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+ case ifort:
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+ set OPT = '-O2'
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+ if ($MODULE == delocl) set OPT='-O0'
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+ if ($MODULE == zheev) set OPT='-O0'
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+ set echo
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+ %%FC%% -c -i8 $OPT -auto -assume byterecl -w95 -cm $MODULE.f
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+ unset echo
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+ breaksw
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+#
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+ default:
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+ echo "Please spell your AMD64's FORTRAN compiler name correctly."
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+ exit 4
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+ breaksw
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+ endsw
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+# ... end of FreeBSD on 64 bit AMD processors.
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+endif
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+
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#
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# Store the generated object code, clean up, and quit
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#
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