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 +#include int memget_(nwords) int *nwords; { int nbytes; nbytes = (*nwords+2)*8; @@ -412,6 +413,7 @@ #include #include +#include #define FORTINT long