diff options
| -rw-r--r-- | sci-chemistry/gamess/ChangeLog | 9 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch | 1718 | ||||
| -rw-r--r-- | sci-chemistry/gamess/files/gamess-20101001.3.gentoo.patch | 410 | ||||
| -rw-r--r-- | sci-chemistry/gamess/gamess-20101001.3.ebuild (renamed from sci-chemistry/gamess/gamess-20101001.1-r1.ebuild) | 20 |
4 files changed, 432 insertions, 1725 deletions
diff --git a/sci-chemistry/gamess/ChangeLog b/sci-chemistry/gamess/ChangeLog index a28f95c02e85..10c22ca49b91 100644 --- a/sci-chemistry/gamess/ChangeLog +++ b/sci-chemistry/gamess/ChangeLog @@ -1,6 +1,13 @@ # ChangeLog for sci-chemistry/gamess # Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.49 2011/01/23 12:42:58 alexxy Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/ChangeLog,v 1.50 2011/06/17 10:58:11 alexxy Exp $ + +*gamess-20101001.3 (17 Jun 2011) + + 17 Jun 2011; Alexey Shvetsov <alexxy@gentoo.org> + -gamess-20101001.1-r1.ebuild, -files/gamess-20101001.1.gentoo.patch, + +gamess-20101001.3.ebuild, +files/gamess-20101001.3.gentoo.patch: + Version bump. Thanks to Wilhelm Eger *gamess-20101001.1-r1 (23 Jan 2011) diff --git a/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch b/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch deleted file mode 100644 index 8b2a0899b1b5..000000000000 --- a/sci-chemistry/gamess/files/gamess-20101001.1.gentoo.patch +++ /dev/null @@ -1,1718 +0,0 @@ -diff -urN gamess.orig/comp gamess/comp ---- gamess.orig/comp 2010-08-05 19:04:54.000000000 +0400 -+++ gamess/comp 2010-12-07 20:29:13.000000000 +0300 -@@ -1390,7 +1390,7 @@ - # 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 -@@ -1420,7 +1420,7 @@ - # -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 -@@ -1446,7 +1446,7 @@ - # 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 -@@ -1558,7 +1558,7 @@ - case gfortran: - # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt - # -fno-automatic forces static storage of all local variables -- 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 $MODULE.junk -@@ -1587,7 +1587,7 @@ - # -WB means warn but don't fail on out-of-bounds array references - # -ftz flushes underflow results to zero - # -- set OPT = '-O2' -+ set gentoo-OPT = '-O2' - if ($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 -diff -urN gamess.orig/compall gamess/compall ---- gamess.orig/compall 2010-10-01 19:37:31.000000000 +0400 -+++ gamess/compall 2010-12-07 20:21:55.000000000 +0300 -@@ -84,15 +84,14 @@ - 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' -+if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' - if ($TARGET == necsx) set extraflags='-DNECSX -size_t64' - if ($TARGET == sgi32) set extraflags='-DSGI32 -n32' - if ($TARGET == sgi64) set extraflags='-DSGI64 -64' -diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi ---- gamess.orig/ddi/compddi 2010-06-24 02:35:20.000000000 +0400 -+++ gamess/ddi/compddi 2010-12-07 20:21:55.000000000 +0300 -@@ -628,7 +628,7 @@ - - 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" - -@@ -681,7 +681,7 @@ - set ARCH='-m64' - if (`uname -p` == ia64) set ARCH='' - -- set CC = 'gcc' -+ set gentoo-CC = 'gcc' - set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" - set CLIBS = "-lpthread" - -diff -urN gamess.orig/ddi/compddi.orig gamess/ddi/compddi.orig ---- gamess.orig/ddi/compddi.orig 1970-01-01 03:00:00.000000000 +0300 -+++ gamess/ddi/compddi.orig 2010-06-24 02:35:20.000000000 +0400 -@@ -0,0 +1,1313 @@ -+#!/bin/csh -+# -+# 23 Jun 10 - script to compile the Distributed Data Interface (DDI) -+# -+# This produces a library 'libddi.a' which GAMESS links against, -+# and perhaps, a process kickoff program called 'ddikick.x' and -+# perhaps a test program 'ddi_test.x'. -+# -+if (-e install.info) then -+ source install.info -+else if (-e ../install.info) then -+ source ../install.info -+else -+ echo "Please run 'config' first, to set up GAMESS compiling information" -+ exit 4 -+endif -+# -+# the configuration file read just above provides the next two variables, -+# and several other GMS_XXX values that will be used further down. -+# -+set TARGET=$GMS_TARGET -+chdir $GMS_PATH/ddi -+# -+# The following "numbers" make decisions based on 'config' values, -+# such as the machine target, and communication layer. -+# A human might want to review some of these selections, but if you -+# don't understand something, leave it alone. -+# -+# 1. Choose DDI communication layer, the only legal values are -+# sockets,mixed,mpi,shmem,lapi,armci -+# Please note that the correct choice is very often "sockets"! -+# -+# Use 'sockets' if a TCP/IP stack is available. -+# Choosing 'sockets' will produce a process kickoff -+# program 'ddikick.x', as well as the DDI library. -+# Every Unix has TCP/IP for its Ethernet, and "sockets" -+# is an highly rational choice for Ethernet clusters. -+# Use 'mixed' or 'mpi' for MPI-based high performance networks. -+# 'mixed' uses almost entirely MPI-1 calls, but uses a few -+# TCP/IP sockets to avoid some of MPI's polling, often -+# resulting in better wall clock times than 100% MPI. -+# 'mpi' runs use 100% MPI-1 calls, but this often bogs down -+# in polling, and can be much slower than 'mixed'. -+# Read about MPI in ~/gamess/ddi/readme.ddi -+# before choosing either 'mixed' or 'mpi'. -+# Use 'lapi' only on the IBM SP platform. -+# Use 'armci' for the IBM Blue Gene/L platform. -+# Use 'mpi' for the IBM Blue Gene/P platform. -+# Use 'mpi' for the Cray XT series. -+# Use 'mpi' for the SGI Altix or ICE, with its 'mpt' MPI library. -+# Use 'shmem' for the Cray X1 or X2 vector systems. -+# Use 'shmem' for the SGI Origin. -+# -+# Clusters should use TCP/IP sockets on networks up to and including GE, -+# but probably should use 'mpi' or 'mixed' on networks like Infiniband. -+# -+# As of April 2010, 'config' usually sets GMS_DDI_COMM to 'sockets'. -+# However, target 'linux64' may set GMS_DDI_COMM to 'mpi', -+# along with collecting information about which flavor of mpi, where -+# it is located, and so forth. -+# Thus IB clusters, presuming they do not select openMPI, should work. -+# -+set COMM = $GMS_DDI_COMM -+# -+# high end machines are just hardwired as follows. Don't change them. -+# -+if ($TARGET != ibm-bg) set GMS_BG_MODEL=" " -+if ($TARGET != ibm-bg) set GMS_ARMCI_PATH=" " -+# -+if ($TARGET == cray-xt) set COMM=mpi -+if (($TARGET == ibm-bg) && ($GMS_BG_MODEL == L)) set COMM=armci -+if (($TARGET == ibm-bg) && ($GMS_BG_MODEL == P)) set COMM=mpi -+if ($TARGET == ibm64-sp) set COMM=lapi -+if ($TARGET == cray-x1) set COMM=shmem -+if ($TARGET == sgi64) set COMM=shmem -+ -+# 2. DDI node sizes -+# a. Maximum number of processors (cores) in your SMP enclosures -+# b. Maximum number of nodes (number of physical SMP enclosures) -+# It is OK if these values are a little larger than your system, -+# but a serious error if they are smaller! -+# -+set MAXCPUS = 8 -+set MAXNODES = 128 -+# -+if ($TARGET == cray-xt) then -+ set MAXCPUS=8 -+ set MAXNODES=1024 # bump one or both of these to match your XT -+endif -+ -+if ($TARGET == ibm-bg) then -+ if ($GMS_BG_MODEL == L) then -+ set MAXCPUS=2 -+ set MAXNODES=1024 # bump to match your BG/L -+ endif -+ if ($GMS_BG_MODEL == P) then -+ set MAXCPUS=4 -+ set MAXNODES=4096 # bump to match your BG/P -+ endif -+endif -+ -+# 3. Use System V-style shared-memory -+# Please see the file readme.ddi for checking and changing -+# System V shared memory/IPC limits for your particular OS. -+# Turn System V memory off if: -+# 1) if you are unable to adjust system limits to higher values, -+# which requires cooperation from the 'root' account. -+# 2) on some systems with micro-kernels, SysV may be taboo. -+# 3) if SysV is just missing, e.g. in Cygwin under Windows. -+# -+set SYSV = true -+if ($TARGET == ibm-bg) set SYSV=false -+if ($COMM == armci) set SYSV=false -+if ($TARGET == win32) set SYSV=false -+if ($TARGET == win64) set SYSV=false -+ -+# 5. If you are unable to compile the new DDI source code, in case -+# your operating system is very old (e.g. > 10 years) you might -+# choose to compile the original version of DDI by picking 'old'. -+# The execution script 'rungms' will need to use the old syntax -+# for ddikick.x, see 'readme.ddi' and inside that script. -+# -+set DDI_SOURCE=new -+ -+# 6. If using MPI, select the path to the include file mpi.h -+# This part is for Linux clusters, where there are many different -+# MPI libraries, and they may be installed almost anywhere. -+# -+# For example, Intel MPI version 3.2 installed at the default -+# place would want to define something like -+# set MPI_INCLUDE_PATH = '/opt/intel/impi/3.2/include64' -+# Other scripting changes related to compiling and linking for -+# an MPI library are the "fge hack" in 'comp', and setting up -+# the message libraries in 'lked'. -+# Execution of GAMESS over MPI is left up to the user's ability -+# to modify 'rungms', based on the information about each MPI -+# contained in 'readme.ddi'! -+# -+set MPI_INCLUDE_PATH = '' -+# -+# big iron knows where its MPI is going to be found, below. -+if ($TARGET == ibm-bg) goto skip_mpi_setup -+if ($TARGET == cray-xt) goto skip_mpi_setup -+# -+# This is the end of the user selectable "numbered" options! -+# -+# -+# ------------------------------------------------------------------------- # -+# Troubleshooting -- If you should run into any errors while compiling, -+# check the following lists of common failures. -+# -+# 1) socklen_t is not defined. Uncomment the following line. -+# set SOCKLEN_T = "-Dsocklen_t=int" -+# -+# 2) turn on debugging output. set DEBUG_LEVEL to the level of debugging. -+# 0 ==> Debugging (e.g. arg checking) compiled in, but no extra output. -+# Note that 0 selects more debugging than the normal compilation. -+# 1 ==> Minimum debugging output. -+# 5 ==> Standard debugging output. -+# 10 ==> Significantly more output. -+# 15 ==> Even more ... probably best to avoid this one. -+# One can also call DDI_DEBUG(level) to set the desired level -+# around a troublesome piece of code. -+# Uncomment the following line to enable more argument checking: -+# -+# set DEBUG_LEVEL=0 -+# -+# 3) If you want debugging output from only a particular CPU. -+# set DEBUG_CPU=RANK -+# set DEBUG_CPU=0 -+# -+# 4) To make all point to point send/recv messages fully synchronous, -+# add the flag "-DSOC_SYNC" somewhere below, if TCP/IP, of course. -+# -+# ------------------------------------------------------------------------- # -+ -+# ------------------------------------------------------------------------- # -+# Here is an index of the options that can be defined to the C compiler -+# -+# -DDDI_SOC -- use sockets; requires ddikick if mpi is not used. -+# -DDDI_MPI -- use MPI; must be kicked off with MPI kickoff; -+# assumes 1:1 mapping of compute processes and data servers -+# -DDDI_LAPI -- use LAPI for distributed data operations; kickoff using -+# the poe command; NO data servers -+# -DUSE_SYSV -- make use of System V shared-memory -+# -+# -DMACHINE -- defines the target architecture -+# -D_32_BIT -- specifies a 32-bit machine (64-bit default) -+# -DINT_SIZE=(int,long) -- defines the size of a FORTRAN integer -+# -D_UNDERSCORES=(0,1,2) -- number of underscores on a FORTRAN object -+# -DF77_UPPERCASE -- use UPPERCASE names for FORTRAN objects -+# -+# ------------------------------------------------------------------------- # -+ -+ -+echo " Building the Distributed Data Interface library" -+echo " started at `date`" -+echo " " -+if ($DDI_SOURCE == new) then -+ echo "Compiling for machine type $TARGET," -+ echo "using communication model $COMM," -+ echo "System V shared memory option set $SYSV," -+ echo "with maxima of $MAXCPUS processors/node and $MAXNODES nodes." -+else -+ echo "Note, using DDI version 1 source code, for machine $TARGET." -+endif -+echo " " -+echo "This compilation should produce the DDI library libddi.a" -+# -+if ($COMM == sockets) \ -+echo "This compilation should also produce the kick-off program ddikick.x" -+# -+echo " " -+# -+if (($GMS_DDI_COMM == mpi) || ($GMS_DDI_COMM == mixed)) then -+ switch ($GMS_MPI_LIB) -+ case impi: -+ set MPI_INCLUDE_PATH = "$GMS_MPI_PATH/include64" -+ breaksw -+ case mpich2: -+ case mvapich2: -+ case myrinet: -+ case openmpi: -+ case mpt: -+ set MPI_INCLUDE_PATH = "$GMS_MPI_PATH/include" -+ breaksw -+# MicroSoft MPI uses a compiler flag, set below, not a pathname -+ case msmpi: -+ if($GMS_FORTRAN == pgf77) set MPI_INCLUDE_PATH = " " -+ goto skip_mpi_setup -+ breaksw -+ default: -+ echo "unknown MPI software requested" -+ exit 4 -+ breaksw -+ endsw -+# Double check that a valid path to MPI was provided. -+# Checking omitted in comp/lked as probably compddi will be run 1st. -+ if (-e $MPI_INCLUDE_PATH/mpi.h) then -+ echo "The MPI-1 software library to be used is $GMS_MPI_LIB," -+ echo "with the include file 'mpi.h' at $MPI_INCLUDE_PATH" -+ else -+ echo "Something is wrong with your MPI definitions in 'config'," -+ echo "since there is no such file $MPI_INCLUDE_PATH/mpi.h" -+ exit 4 -+ endif -+endif -+# -+skip_mpi_setup: -+ -+echo " " -+ -+# ------------- set options forced by the choices made above ------------- # -+ -+# --------------------- # -+# Communication Options # -+# --------------------- # -+ if($COMM == sockets) then -+ set DDI_COMM = '-DDDI_SOC' -+ endif -+ -+ if($COMM == mixed) then -+ set DDI_COMM = '-DDDI_MPI -DDDI_SOC' -+ endif -+ -+ if($COMM == mpi) then -+ set DDI_COMM = '-DDDI_MPI' -+ endif -+ -+ if($COMM == lapi) then -+ set DDI_COMM = '-DDDI_MPI -DDDI_LAPI' -+ endif -+ -+ if($COMM == shmem) then -+ set DDI_COMM = ' ' -+ endif -+ -+ if($COMM == armci) then -+ set DDI_COMM = "-DDDI_MPI -DDDI_ARMCI" -+ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBPUT" -+ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBGET" -+ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_NBACC" -+ set DDI_COMM = "$DDI_COMM -DDDI_ARMCI_IMPLICIT_WAIT" -+ endif -+ -+# remember, the L is using ARMCI, with all the flags just above -+ if ($TARGET == ibm-bg) then -+ if ($GMS_BG_MODEL == L) set DDI_COMM = "-DDDI_BGL $DDI_COMM" -+ if ($GMS_BG_MODEL == P) set DDI_COMM = "-DDDI_BGP $DDI_COMM" -+ endif -+ -+ -+# ---------------------- # -+# System V Shared-Memory # -+# ---------------------- # -+ if($SYSV == true) set DDI_COMM = "$DDI_COMM -DUSE_SYSV" -+ -+ -+# --------------------- # -+# Troubleshooting Flags # -+# --------------------- # -+ set DDI_OPTS = "$DDI_COMM" -+ set DDI_OPTS = "$DDI_OPTS -DMAX_SMP_PROCS=$MAXCPUS -DMAX_NODES=$MAXNODES" -+ -+# 1) socklen_t -+ if($?SOCKLEN_T == 0) set SOCKLEN_T = " " -+ set DDI_OPTS = "$DDI_OPTS $SOCKLEN_T" -+ -+# 2) debugging options -+ if($?DEBUG_LEVEL == 0) then -+ set DEBUG_LEVEL = "" -+ else -+ set DEBUG_LEVEL = "-DDDI_DEBUG=$DEBUG_LEVEL" -+ endif -+ set DDI_OPTS = "$DDI_OPTS $DEBUG_LEVEL" -+ -+# 3) debugging a particular cpu -+ if($?DEBUG_CPU == 0) then -+ set DEBUG_CPU = "" -+ else -+ set DEBUG_CPU = "-DDDI_DEBUG_CPU=$DEBUG_CPU" -+ endif -+ set DDI_OPTS = "$DDI_OPTS $DEBUG_CPU" -+ -+ -+# ------------- start of machine specific option selection -------------- # -+ -+ unset CFLAGS -+ -+# ------------ # -+# Compaq Tru64 # -+# ------------ # -+# Notes: -+# AXP systems may be labeled Digital, Compaq, or HP depending on age. -+# Similarly the O/S has various names, including OSF/1, Digital Unix. -+# This target is used for all such systems, and works for Linux too. -+# -+# Old C compilers ("cc -V | more -5") such as 5.6 require that you -+# add -Dsocklen_t=int to CFLAGS below, while newer versions such -+# as 5.9, 6.1, ... have the new data type socklen_t present. -+# -+ if($TARGET == axp64) then -+ -+ set UNAME = `uname` -+ set CC = 'cc' -+ if($UNAME == Linux) set CC = 'ccc' -+ set NumUS=1 -+ if($UNAME == Linux) set NumUS=2 -+ -+ set CFLAGS = "-DCOMPAQ -O4 -ansi_alias -std -I./" -+ set CLIBS = "-lpthread" -+ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=$NumUS" -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = ' ' -+ -+ set FORTRAN = 'f77' -+ if($UNAME == Linux) set FORTRAN = 'fort' -+ set FORT_FLAGS = '-i8 -v ' -+ set FORT_LIBS = '' -+ -+ endif -+ -+ -+# ------- # -+# Cray X1 # -+# ------- # -+# this machine based on an antiquated SHMEM interface, -+# creating serious doubt that this is a working machine. -+ if($TARGET == cray-x1) then -+ set RANLIB_FLAGS = ' ' -+ echo "Compiling: ddit3e.o for use on the Cray X1" -+ set echo -+ #---ftn -O2 -Ossp,aggress -xomp -dp -sdefault64 -c -V shmem/ddit3e.f -+ ../comp ddit3e -+ unset echo -+ -+ if(-e ddit3e.o) then -+ ar cr libddi.a ddit3e.o -+ rm -f ddit3e.o -+ echo "Finished compiling: ddit3e.o" -+ goto finishOK -+ else -+ echo "Error compiling: ddit3e.o" -+ exit 4 -+ endif -+ -+ set FORTRAN = 'ftn' -+ set FORT_FLAGS = '-O2 -V -xomp -dp -sdefault64 -Ossp' -+ set FORT_LIBS = '' -+ endif -+ -+ -+# ------- # -+# Cray XT # -+# ------- # -+if ($TARGET == cray-xt) then -+ echo "---------------" -+ echo "Loaded modules:" -+ echo "---------------" -+ module list -+ -+# two choices not included in the configuration step -+# These must match 'comp' and 'lked', and loaded software modules. -+# valid choices: gnu (Ran's choice), pathscale, intel, cray, pgi -+ set GMS_XT_COMP = 'pgi' -+# valid choices: i7, barcelona, shanghai, or blank -+ set GMS_XT_ARCH = ' ' -+ -+ set CC='cc' -+ set CFLAGS='-DLINUX64 -DCRAY_MPI -DUSE_MPI_BARRIER -I./' -+ -+ switch ($GMS_XT_COMP) -+ case pgi: -+ set CFLAGS="$CFLAGS -O3 -mcmodel=medium -fastsse -Mfpmisalign" -+ breaksw -+ case pathscale: -+ set CFLAGS="$CFLAGS -O3 -m64 -fstrict-aliasing" -+ breaksw -+ case gnu: -+ set CFLAGS="$CFLAGS -O3 -m64 -fstrict-aliasing" -+ breaksw -+ case intel: -+ case cray: -+ default: -+ set CFLAGS="$CFLAGS -O3" -+ breaksw -+ endsw -+ -+ switch ($GMS_XT_ARCH) -+ case barcelona: -+ set CFLAGS = "$CFLAGS -tp barcelona-64 -Mfpmisalign" -+ breaksw -+ case shanghai: -+ set CFLAGS = "$CFLAGS -tp shanghai-64 -Mfpmisalign" -+ breaksw -+ case i7: -+ set CFLAGS = "$CFLAGS -tp x64" -+ breaksw -+ default: -+ breaksw -+ endsw -+ -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = ' ' -+ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=1" -+endif -+ -+# ------------------- # -+# Fujitsu Prime Power # -+# ------------------- # -+ if($TARGET == fuji-pp32) then -+ set CC = 'fcc' -+ set CFLAGS='-DSUN32 -O -I./' -+ set CLIBS='-lpthread -lsocket -lnsl' -+ set F77_OPTS='-DINT_SIZE=int -D_UNDERSCORES=1' -+ set AR_FLAGS = '-cr' -+ set RANLIB_FLAGS = '-c' -+ -+ set FORTRAN = 'f90' -+ set FORT_FLAGS = '-KV8PLUS -fs' -+ set FORT_LIBS = '-SSL2' -+ endif -+ -+ if($TARGET == fuji-pp64) then -+ set CC = 'fcc' -+ set CFLAGS='-KV9 -DSUN64 -O -I./' -+ set CLIBS='-KV9 -lsocket -lnsl -lpthread' -+ set F77_OPTS='-DINT_SIZE=long -D_UNDERSCORES=1' -+ set AR_FLAGS = '-cr' -+ set RANLIB_FLAGS = '-c' -+ -+ set FORTRAN = 'f90' -+ set FORT_FLAGS = '-KV9 -fs -CcdII8' -+ set FORT_LIBS = '-SSL2' -+ endif -+ -+ -+# ----- # -+# HP-UX # -+# ----- # -+ if($TARGET == hpux32) then -+ set CC = 'cc' -+ set CFLAGS = '-DHPUX32 +O3 +DD32 -D_32_BIT +O3 -I./' -+ set CLIBS = '-lpthread' -+ -+ set F77_OPTS = '-DINT_SIZE=int -D_UNDERSCORES=0' -+ -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = '-c' -+ -+ set FORTRAN = 'f90' -+ set FORT_FLAGS = '+O2 +Ofastaccess +noppu' -+ set FORT_LIBS = '-ldld +U77' -+ endif -+ -+# see the note in readme.ddi if you have trouble compiling with -+# the socklen_t redefinition (this may occur on PA-RISC systems). -+ if($TARGET == hpux64) then -+ set CC = 'cc' -+ set CFLAGS = '-DHPUX64 +O3 +DD64 -D_REENTRANT -Dsocklen_t=int -I./' -+ set CLIBS = '-lpthread' -+ -+ set F77_OPTS = '-DINT_SIZE=long -D_UNDERSCORES=0' -+ -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = ' ' -+ -+ set FORTRAN = 'f90' -+ set FORT_FLAGS = '+DD64 +O2 +i8 +noppu' -+ set FORT_LIBS = '-ldld +U77' -+ endif -+ -+ -+# ---------- # -+# IBM 32-bit # -+# ---------- # -+ if($TARGET == ibm32) then -+ set CC = 'xlc_r' -+ set CFLAGS = "-DIBM32 -D_32_BIT -O3" -+ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto" -+ set CFLAGS = "$CFLAGS -qtune=auto -qstrict -I./" -+ set CLIBS = "-lpthread" -+ -+ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=0" -+ -+ set AR_FLAGS = '-r -s -X 32' -+ set RANLIB_FLAGS = ' ' -+ -+ set FORTRAN = 'xlf' -+ set FORT_FLAGS = '-O2 -qarch=com -qflag=W:W -qhalt=W -qnosave' -+ set FORT_LIBS = '' -+ endif -+ -+ -+# ---------- # -+# IBM 64-bit # -+# ---------- # -+ if($TARGET == ibm64 || $TARGET == ibm64-sp) then -+ if (`uname` == AIX) then -+ set CC = 'xlc_r' -+ if($TARGET == ibm64-sp) set CC = 'mpcc_r' -+ set CFLAGS = "-O3 -q64 -DIBM64" -+ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto" -+ set CFLAGS = "$CFLAGS -qtune=auto -qstrict -I./" -+ set AR_FLAGS = '-r -s -X 64' -+ else -+ set CC = 'gcc' -+ set CFLAGS = '-O2 -m64 -DIBM64 -I./' -+ set AR_FLAGS = 'cr' -+ endif -+ -+ set CLIBS = "-lpthread" -+ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=0" -+ set RANLIB_FLAGS = ' ' -+ -+ set FORTRAN = 'xlf' -+ if(`uname` == AIX) then -+ set FORT_FLAGS = '-q64 -qintsize=8' -+ set FORT_LIBS = ' ' -+ else -+ set FORT_FLAGS = '-q64 -qintsize=8' -+ set FORT_LIBS = '-lxlf90_r' -+ endif -+ if($TARGET == ibm64-sp) then -+ set FORTRAN = 'mpxlf_r' -+ set FORT_FLAGS = '-O2 -q64 -qintsize=8 -qarch=pwr3 -qtune=pwr3 -qspillsize=1500 -qflag=W:W -qhalt=W -qnosave' -+ set FORT_LIBS = '-llapi_r' -+ endif -+ endif -+ -+ -+# ------------- # -+# IBM Blue Gene # -+# ------------- # -+# IBM seems to put the compilers on the path, but not ar, -+# so the full path to that is given to it. -+# -+# Note: if ARMCI is installed, DDI can be run using ARMCI as a -+# one-sided library, without data servers. Installation of -+# ARMCI must have been performed already, you may need to check -+# the path name below for its include files. -+# -+# This machine can run over MPI-1 with data servers (COMM=mpi), -+# if your Blue Gene does not have AMRCI installed. -+# -+# This is a limited memory machine, so request a smaller buffer -+# for global sum than the default. -+# -+ if ($TARGET == ibm-bg) then -+ set CFLAGS = "-O3 -DIBMBG -D_32_BIT -DDDI_BUFFER_SIZE=1048576" -+ set CFLAGS = "$CFLAGS -qalias=ansi -qthreaded -qarch=auto" -+ set CFLAGS = "$CFLAGS -qstrict -I./" -+ -+# the old model uses ARMCI and the system's MPI -+ if ($GMS_BG_MODEL == L) then -+ set CC = 'blrts_xlc' -+ set CFLAGS = "$CFLAGS -I/bgl/BlueLight/ppcfloor/bglsys/include" -+ set CFLAGS = "$CFLAGS -I$GMS_ARMCI_PATH/src" -+ set AR="/bgl/BlueLight/ppcfloor/blrts-gnu/bin/powerpc-bgl-blrts-gnu-ar" -+ endif -+# The new model uses MPI only -+ if ($GMS_BG_MODEL == P) then -+ set CC = 'bgxlc_r' -+ set CFLAGS = "$CFLAGS -I/bgsys/drivers/ppcfloor/comm/include" -+ set CFLAGS = "$CFLAGS -I/bgsys/drivers/ppcfloor/arch/include" -+ set AR="ar" -+ endif -+ -+ set CLIBS = "" -+ -+ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=0" -+ -+ set AR_FLAGS = '-cr' -+ set RANLIB_FLAGS = ' ' -+ -+ set FORTRAN = 'mpixlf_r' #? -+ set FORT_FLAGS = '-O2 -qarch=440 -qflag=W:W -qhalt=W -qnosave ' -+ set FORT_LIBS = '' -+ endif -+ -+ -+# ---------------------------------------- # -+# Linux for 32 bit systems (Red Hat, etc.) # -+# ---------------------------------------- # -+# see comments just above the Linux 64 bit clause just below. -+# -+ if($TARGET == linux32) then -+ -+ set FORTRAN=$GMS_FORTRAN # might be g77, gfortran, ifort, pgf77, f2c -+ -+ set CC = 'gcc' -+ set CFLAGS = "-DLINUX -O3 -fstrict-aliasing -I./" -+ set CLIBS = "-lpthread" -+ -+ switch ($FORTRAN) -+ case g77: -+ case pgf77: -+ case f2c: -+ set NumUS=2 -+ breaksw -+ case gfortran: -+ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4" -+ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc" -+ set NumUS=1 -+ breaksw -+ case ifort: -+ set NumUS=1 -+ breaksw -+ default: -+ echo "Please spell your linux32 FORTRAN compiler correctly." -+ exit 4 -+ endsw -+ -+ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=$NumUS" -+ -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = ' ' -+ -+ set FORT_FLAGS = '-O2' -+ set FORT_LIBS = ' ' -+ endif -+ -+# ---------------------------------------------- # -+# Linux for 64 bit PCs (both AMD and Intel chips # -+# ---------------------------------------------- # -+# note that DDI is in C, so FORTRAN below is not used except for a -+# test program. The compiler name also lets this script choose the -+# the number of trailing underscores needed, but more importantly, -+# deals with gfortran's use of names prefixed by _gfortran_ in its -+# library of FORTRAN callable routines. -+# -+# Note that in all cases, we use the gcc compiler from GNU for -+# the compilation of DDI, even if a non-GNU FORTRAN is used. -+# -+ if($TARGET == linux64) then -+ -+ set FORTRAN=$GMS_FORTRAN # might be gfortran, ifort, pgf77, pathf90 -+# -+# Itan2 does not allow -m32/-m64 flags, it's all 64 bit pointers. -+# -+ set ARCH='-m64' -+ if (`uname -p` == ia64) set ARCH='' -+ -+ set CC = 'gcc' -+ set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" -+ set CLIBS = "-lpthread" -+ -+ switch ($FORTRAN) -+ case gfortran: -+ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4" -+ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc" -+ set NumUS=1 -+ set FORT_FLAGS = "-O2 $ARCH -fdefault-integer-8 -std=legacy" -+ breaksw -+ case pgf77: -+ set NumUS=1 -+ set CFLAGS = "$CFLAGS -mcmodel=medium" -+ set FORT_FLAGS = "-O2 $ARCH -i8 -i8storage -mcmodel=medium" -+ breaksw -+ case ifort: -+ set NumUS=1 -+ set FORT_FLAGS = "-O2 -i8" -+ breaksw -+ case pathf90: -+ set NumUS=2 -+ set FORT_FLAGS = "-O2 $ARCH -i8" -+ breaksw -+ default: -+ echo "Please spell your linux64 FORTRAN compiler correctly." -+ exit 4 -+ endsw -+ -+ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=$NumUS" -+ -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = ' ' -+ -+ set FORT_LIBS = ' ' -+ endif -+ -+ -+# ----------------------- # -+# NEC SX vector processor # -+# ----------------------- # -+# Caution! This has not been tested, but rather it is an educated guess. -+ if($TARGET == necsx) then -+ set CC = 'c++' -+ set CFLAGS = "-DNECSX -O -I./ -size_t64" -+ set CLIBS = "-lpthread" -+ -+ set F77_OPTS = '-DINT_SIZE=long -D_UNDERSCORES=1' -+ -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = ' ' -+ -+ set FORTRAN = 'f90' -+ set FORT_FLAGS = '-ebw -size_t64 -Wf"-Nv"' -+ set FORT_LIBS = '' -+ endif -+ -+ -+# -------- # -+# Mac OS X # -+# -------- # -+# OS X 10.1 will not work at all, 10.2 is primitive, 10.3 needs an edit below. -+# for 64 bit mode, we need at least OS X 10.4, but >= 10.5 is more better. -+# -+ if (($TARGET == mac32) || ($TARGET == mac64)) then -+ -+ set FORTRAN=$GMS_FORTRAN # will be g77 or gfortran -+ -+ set CC = 'gcc' -+ set CFLAGS = "-DMACOSX" -+ if ($TARGET == mac64) set CFLAGS = "-DLINUX -m64" -+ set CFLAGS = "$CFLAGS -O3 -fstrict-aliasing -I./" -+ set CLIBS = "-lpthread" -+ -+ # uncomment next line for OS X 10.3 -+ #---set CFLAGS = "$CFLAGS -Dsocklen_t=int" -+ -+ switch ($FORTRAN) -+ case g77: -+ set NumUS=2 -+ set FORT_FLAGS = '-O2' -+ set FORT_LIBS = '' -+ breaksw -+ case gfortran: -+ set CFLAGS = "$CFLAGS -Dgetarg_=_gfortran_getarg_i4" -+ set CFLAGS = "$CFLAGS -Diargc_=_gfortran_iargc" -+ set NumUS=1 -+ set FORT_FLAGS = '-O2 -m64 -fdefault-integer-8 -std=legacy' -+ if ($TARGET == mac32) set FORT_FLAGS = '-O2 -std=legacy' -+ set FORT_LIBS = '' -+ breaksw -+ default: -+ echo Your OS X FORTRAN compiler was not correctly specified. -+ exit -+ breaksw -+ endsw -+ -+ set F77_OPTS = "-DINT_SIZE=int" -+ if($TARGET == mac64) set F77_OPTS = "-DINT_SIZE=long" -+ set F77_OPTS = "$F77_OPTS -D_UNDERSCORES=$NumUS" -+ -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = '-c' -+ -+ endif -+ -+ -+# ---------- # -+# SGI 32-bit # -+# ---------- # -+ if($TARGET == sgi32) then -+ set CC='cc' -+ set CFLAGS='-DSGI32 -n32 -i4 -O -I./' -+ set CLIBS='-lpthread' -+ -+ set F77_OPTS='-DINT_SIZE=int -D_UNDERSCORES=1' -+ set AR_FLAGS='-cr' -+ set RANLIB_FLAGS=' ' -+ -+ set FORTRAN = 'f77' -+ set FORT_FLAGS = '-O2 -automatic -G0 -n32 -i4 -woff 136,2290' #? -+ set FORT_LIBS = '' -+ -+ endif -+ -+ -+# ---------- # -+# SGI 64-bit # -+# ---------- # -+# There is a bit of trouble with the Origin: -+# The SHMEM option dies upon touching AO integral files -+# The Sockets option usually can't start 16 or more processes -+# The old version has to start data servers which are awkward on Origin -+ if($TARGET == sgi64) then -+ switch ($COMM) -+ case shmem: -+ echo "Compiling: ddio3k.o" -+ #---set echo -+ #---f77 -O2 -automatic -G0 -64 -i8 -woff 2290 -c shmem/ddio3k.f -+ #---unset echo -+ ../comp ddio3k -+ -+ if(-e ddio3k.o) then -+ ar -cr libddi.a ddio3k.o -+ rm -f ddio3k.o -+ echo "Finished compiling: ddio3k.o" -+ goto finishOK -+ else -+ echo "Error compiling: ddio3k.o" -+ exit 4 -+ endif -+ breaksw -+ case sockets: -+ set CC = 'cc -64 -mips4' -+ set CFLAGS = '-DSGI64 -O -I./' -+ set CLIBS='-lpthread' -+ set F77_OPTS='-DINT_SIZE=long -D_UNDERSCORES=1' -+ set AR_FLAGS = '-cr' -+ set RANLIB_FLAGS = '-c' -+ breaksw -+ default: -+ echo SGI 64 bits requires COMM of sockets or shmem. -+ exit 3 -+ breaksw -+ endsw -+ -+ set FORTRAN = 'f77' -+ set FORT_FLAGS = '-O2 -automatic -G0 -64 -i8 -woff 136,2290' #? -+ set FORT_LIBS = '' -+ -+ endif -+ -+ -+# ---------- # -+# Sun 32-bit # -+# ---------- # -+ if($TARGET == sun32) then -+ -+ if(`uname -p` == sparc) set ARCH='-xarch=v8plus' -+ if(`uname -p` == i386) set ARCH='-xarch=pentium_pro' -+ -+ set CC = 'cc' -+ set CFLAGS = "$ARCH -DSUN32 -O -Dsocklen_t=int -D_32_BIT -I./" -+ set CLIBS = "-lsocket -lnsl -lpthread" -+ -+ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=1" -+ -+ set AR_FLAGS = '-cr' -+ set RANLIB_FLAGS = '-c' -+ -+ set FORTRAN = $GMS_FORTRAN -+ if ($FORTRAN == f77) set FORT_FLAGS = "$ARCH -O2" -+ if ($FORTRAN == f90) set FORT_FLAGS = "$ARCH -O2 -xtypemap=integer:32" -+ set FORT_LIBS="-lsocket -lnsl -lpthread" -+ -+ endif -+ -+ -+# ---------- # -+# Sun 64-bit # -+# ---------- # -+ if($TARGET == sun64) then -+# define ARCH, compilers after v 8.3 should say the simple -m64 -+ set xxx=$GMS_SUN_FORT_VERNO -+ set f90_major=$xxx:r -+ set f90_minor=$xxx:e -+ set newf90=false -+ if (($f90_major == 8) && ($f90_minor >= 3)) set newf90=true -+ if ($f90_major >= 9) set newf90=true -+ -+ if ($newf90 == true) then -+ set ARCH=-m64 -+ else -+ if (`uname -p` == sparc) set ARCH='-xarch=v9' -+ if (`uname -p` == i386) set ARCH='-xarch=amd64' -+ endif -+# so now ARCH is finally defined (used by both C and FORTRAN) -+ -+ set CC = 'cc' -+ set CFLAGS = "$ARCH -DSUN64 -O -I./" -+ set CLIBS = '-lsocket -lnsl -lpthread' -+ -+ set F77_OPTS = "-DINT_SIZE=long -D_UNDERSCORES=1" -+ -+ set AR_FLAGS = '-cr' -+ set RANLIB_FLAGS = '-c' -+ -+ set FORTRAN = 'f90' -+ set FORT_FLAGS="$ARCH -O2 -xtypemap=integer:64" -+ set FORT_LIBS="-lsocket -lnsl -lpthread" -+ endif -+ -+# ----------------- # -+# Microsoft Windows # -+# ----------------- # -+# Currently with only PGI compiler support. -+ -+ if($TARGET == win32) then -+ -+ set FORTRAN=pgf77 # choose from pgf77 -+ -+ switch ($FORTRAN) -+ case pgf77: -+ set CC = 'pgcc' -+# -+# For more detailed information as to which flags are being used -+# by the compiler during the build - uncomment the line below. -+# -+ set CC = "$CC -v" -+# -+ set CFLAGS = '-DLINUX -DWINDOWS -DUSE_DDI_COLLECTIVE_ROUTINES -DOLDDDITIMER' -+ if ($GMS_WIN_OPT == baseline) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O0" -+ if ($GMS_WIN_OPT == linux) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O3" -+ if ($GMS_WIN_OPT == fast) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast" -+ if ($GMS_WIN_OPT == testing) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast $GMS_WIN_FLAGS" -+ set CFLAGS = "$CFLAGS $GMS_WIN_TP -I./include" -+ set NumUS=2 -+ if ($COMM == mpi) then -+ echo "---------------------------------------------- ATTENTION ----------------------------------------------" -+ echo "- We are using MPI and not TCP/IP sockets so please ignore the following compiler warning message: -" -+ echo "- libddi.a(tcp_sockets.o) : warning LNK####: no public symbols found; archive member will be inaccessible -" -+ echo "-----------------------------------------------------------------------------------------------------------" -+ endif -+ breaksw -+ default: -+ echo "Please spell your win32 bit FORTRAN compiler name correctly." -+ exit 4 -+ endsw -+ set CLIBS = ' ' -+ set F77_OPTS = "-DINT_SIZE=int -D_UNDERSCORES=$NumUS" -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = ' ' -+ endif -+ -+ if($TARGET == win64) then -+ -+ set FORTRAN=pgf77 # choose from pgf77 -+ -+ switch ($FORTRAN) -+ case pgf77: -+ set CC = 'pgcc' -+# -+# For more detailed information as to which flags are being used -+# by the compiler during the build - uncomment the line below. -+# -+ set CC = "$CC -v" -+# -+ set CFLAGS = '-DLINUX -DWINDOWS -DWINDOWS64 -DUSE_DDI_COLLECTIVE_ROUTINES -DOLDDDITIMER' -+# set CFLAGS = '-DLINUX -DWINDOWS -DWINDOWS64 -DOLDDDITIMER' -+ if ($GMS_WIN_OPT == baseline) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O0" -+ if ($GMS_WIN_OPT == linux) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -O2" -+ if ($GMS_WIN_OPT == fast) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast" -+ if ($GMS_WIN_OPT == testing) set CFLAGS = "$CFLAGS -Bstatic -Minform=severe -fast $GMS_WIN_FLAGS" -+ set CFLAGS = "$CFLAGS $GMS_WIN_TP -I./include" -+ set NumUS=1 -+ if ($COMM == mpi) then -+ echo "---------------------------------------------- ATTENTION ----------------------------------------------" -+ echo "- We are using MPI and not TCP/IP sockets so please ignore the following compiler warning message: -" -+ echo "- libddi.a(tcp_sockets.o) : warning LNK####: no public symbols found; archive member will be inaccessible -" -+ echo "-----------------------------------------------------------------------------------------------------------" -+ endif -+ breaksw -+ default: -+ echo "Please spell your win64 bit FORTRAN compiler name correctly." -+ exit 4 -+ endsw -+ set CLIBS = ' ' -+ set F77_OPTS = "-DINT_SIZE=__int64 -D_UNDERSCORES=$NumUS $GMS_WIN_FLAGS" -+ set AR_FLAGS = 'cr' -+ set RANLIB_FLAGS = ' ' -+ endif -+ -+# this is how we trap for an unsupported machine. -+ if ($?CFLAGS) then -+ else -+ echo The compddi script does not select a correct TARGET machine type. -+ echo What you typed when editing this script was $TARGET -+ exit 4 -+ endif -+ -+# ------------- end of machine specific option selection -------------- # -+ -+ -+ echo Attempting to remove binary files from previous DDI build... -+ rm -f src/*.o -+ if (-e libddi.a) rm -f libddi.a -+ if (-e kickoff/libddikick.a) rm -f kickoff/libddikick.a -+ if (-e ddikick.x) rm -f ddikick.x -+ if (-e ddi_test.x) rm -f ddi_test.x -+ if (-e ddi_server.x) rm -f ddi_server.x -+ echo " " -+ echo Beginning the DDI compilation at `date` -+ echo " " -+ -+# --------------------------------------------------- # -+# append the MPI include path to the C compiler flags -+# --------------------------------------------------- # -+ if($COMM == mixed) set CFLAGS = "$CFLAGS -I$MPI_INCLUDE_PATH" -+ if($COMM == mpi) then -+ switch ($GMS_MPI_LIB) -+ case msmpi: -+ set CFLAGS = "$CFLAGS -Mmpi=msmpi" -+ breaksw -+ case CrayXT: -+ breaksw -+ default: -+ set CFLAGS = "$CFLAGS -I$MPI_INCLUDE_PATH" -+ breaksw -+ endsw -+ endif -+ -+ -+ if($DDI_SOURCE == old) goto old -+ -+ -+# ---------------------- # -+# Compile common objects # -+# ---------------------- # -+# In this context, common means the TCP/IP kickoff program -+# will also be using this code, so save into its library too. -+# -+# Here and elsewhere, Microsoft Windows requires -o to name object files -+# -+ chdir src -+ foreach OBJ ( soc_create std_system tcp_sockets \ -+ debug parse_node_args \ -+ ) -+ echo "Compiling common object: $OBJ.o" -+ set echo -+ $CC $CFLAGS $DDI_OPTS -o $OBJ.o -c $OBJ.c -+ unset echo -+ if(-e $OBJ.o) then -+ echo "Finished compiling: $OBJ.o" -+ else -+ echo "Error compiling: $OBJ.o" -+ goto bombout -+ endif -+ ar $AR_FLAGS ../libddi.a $OBJ.o -+ if($COMM == sockets) ar $AR_FLAGS ../kickoff/libddikick.a $OBJ.o -+ echo " " -+ end -+ chdir .. -+ -+# ------------------- # -+# Compile DDI objects # -+# ------------------- # -+# The bulk of the DDI library: -+ chdir src -+ set OBJ_LIST=(ddi ddi_send ddi_recv \ -+ ddi_get ddi_put ddi_acc \ -+ ddi_getacc ddi_distrib \ -+ ddi_subpatch ddi_index ddi_recvany \ -+ ddi_create ddi_destroy ddi_server \ -+ ddi_finalize ddi_memory ddi_lapi \ -+ ddi_isend ddi_irecv ddi_wait \ -+ ddi_signals ddi_id ddi_timer \ -+ ddi_gdlb ddi_dlb ddi_dlb_proc \ -+ ddi_init sysv_ipc \ -+ ddi_comm ddi_comm_group ddi_comm_send \ -+ ddi_comm_recv ddi_comm_sync ddi_comm_gsum \ -+ ddi_comm_bcast ddi_smp ddi_comm_create \ -+ ddi_comm_nproc ddi_comm_nnode \ -+ ddi_runtime \ -+ ddi_util mmath \ -+ ddi_arr ddi_arr_acc ddi_arr_add \ -+ ddi_arr_dot ddi_arr_scalar ddi_arr_select ) -+ -+ # ARMCI objects -+ if ($COMM == armci) then -+ set OBJ_LIST=($OBJ_LIST \ -+ ddi_armci ddi_armci_init ddi_armci_acc \ -+ ddi_armci_get ddi_armci_put ddi_armci_getacc) -+ endif -+ -+ # Blue Gene objects -+ if ($TARGET == ibm-bg) then -+ if ($GMS_BG_MODEL == L) set OBJ_LIST=($OBJ_LIST ddi_bgl) -+ if ($GMS_BG_MODEL == P) set OBJ_LIST=($OBJ_LIST ddi_bgp) -+ endif -+ -+ # Microsoft Windows objects -+ if (($TARGET == win32) || ($TARGET == win64)) then -+ set OBJ_LIST=($OBJ_LIST windows) -+ endif -+ -+ foreach OBJ ($OBJ_LIST) -+ echo "Compiling DDI object: $OBJ.o" -+ set echo -+ $CC $CFLAGS $DDI_OPTS -o $OBJ.o -c $OBJ.c -+ unset echo -+ if(-e $OBJ.o) then -+ echo "Finished compiling: $OBJ.o" -+ else -+ echo "Error compiling: $OBJ.o" -+ goto bombout -+ endif -+ ar $AR_FLAGS ../libddi.a $OBJ.o -+ echo " " -+ end -+ chdir .. -+ -+ -+# ------------------------ # -+# Compile FORTRAN Wrappers # -+# ------------------------ # -+ chdir src -+ echo "Compiling FORTRAN wrappers for DDI" -+ set echo -+ $CC $CFLAGS $DDI_OPTS $F77_OPTS -o ddi_fortran.o -c ddi_fortran.c -+ unset echo -+ if(-e ddi_fortran.o) then -+ echo "Finished compiling: ddi_fortran.o" -+ else -+ echo "Error compiling: ddi_fortran.o" -+ goto bombout -+ endif -+ ar $AR_FLAGS ../libddi.a ddi_fortran.o -+ echo " " -+ chdir .. -+ -+ -+# ------------------------ # -+# Compile DDI test program # -+# ------------------------ # -+# the test program should work over other communication libraries, -+# such as MPI-1, but for now we create it only for the very easy -+# case of TCP/IP. -+# We would need to add MPI library lists (not just an MPI include path) -+# to this script, in order to correctly build the test program. -+# That is postponed to some other time! -+ if($COMM == sockets) then -+ chdir test -+ echo "Creating DDI test program, ddi_test.x" -+ set echo -+ $FORTRAN $FORT_FLAGS -o ../ddi_test.x ddi_test.f \ -+ ../libddi.a $FORT_LIBS $CLIBS -+ unset echo -+ if (-e ddi_test.o) rm -f ddi_test.o -+ echo " " -+ chdir .. -+ endif -+ -+ -+# --------------------------- # -+# Compile data_server program # -+# --------------------------- # -+# This program is not used by GAMESS, which acts as its own data server, -+# but might be useful if one wants a light-weight data server. -+# This program is in principle usable with MPI-1, but we have not yet -+# done the scripting to add all the MPI library possibilities here. -+ if($COMM == sockets) then -+ chdir server -+ echo "Creating standalone DDI data server program, data_server.x" -+ set echo -+ $CC $CFLAGS $DDI_OPTS -I../src -o ../data_server.x data_server.c \ -+ ../libddi.a $CLIBS -+ unset echo -+ rm -f data_server.o -+ echo " " -+ chdir .. -+ endif -+ -+ -+# ------------------------------------------------------ # -+# Compile DDIKICK objects, and then link kickoff program # -+# ------------------------------------------------------ # -+# The reason for not inserting a "mv ddikick.x .." command in -+# this script is for situations when rebuilding the library is -+# done later, when one might not want to erase the previous -+# ddikick.x (i.e. if GAMESS jobs are running at the moment). -+# -+# note that some of the routines called by ddikick.x -+# have already been compiled above, and saved in -+# the kickoff program's library file. -+ if($COMM == sockets) then -+ chdir kickoff -+ echo "TCP/IP communications uses a special kickoff program, ddikick.x" -+ echo " " -+ foreach OBJ ( ddikick ddikick_error accept_tasks \ -+ finalize_tasks kickoff_local kickoff_remote \ -+ kickoff_pbs \ -+ ) -+ echo "Compiling ddikick object: $OBJ.o" -+ set echo -+ $CC $CFLAGS $DDI_OPTS -I../src -c $OBJ.c -+ unset echo -+ if(-e $OBJ.o) then -+ echo "Finished compiling: $OBJ.o" -+ else -+ echo "Error compiling: $OBJ.o" -+ goto bombout -+ endif -+ if ($OBJ != ddikick) ar $AR_FLAGS libddikick.a $OBJ.o -+ echo " " -+ end -+ # -+ ranlib $RANLIB_FLAGS libddikick.a -+ # -+ echo "Linking DDI kickoff program, ddikick.x" -+ set echo -+ $CC $CFLAGS $DDI_OPTS -o ../ddikick.x ddikick.o libddikick.a $CLIBS -+ unset echo -+ echo " " -+ echo "Don't forget to move ddikick.x up one directory level," -+ echo "by a 'mv ddikick.x ..' command." -+ echo " " -+ rm -f *.o libddikick.a -+ chdir .. -+ endif -+ -+ -+# --------------------------- # -+# Compile OLD DDI source code # -+# --------------------------- # -+old: -+ if($DDI_SOURCE == old) then -+ chdir oldsrc -+ # ddisoc.c -+ echo "Compiling: ddisoc.o" -+ set echo -+ $CC $CFLAGS -c ddisoc.c -+ unset echo -+ if(-e ddisoc.o) then -+ echo "Finished compiling: ddisoc.o" -+ else -+ echo "Error compiling: ddisoc.c" -+ goto bombout -+ endif -+ ar $AR_FLAGS ../libddi.a ddisoc.o -+ echo "" -+ -+ # ddi.src -+ echo "Compiling: ddi.o" -+ $FORTRAN $FORT_FLAGS -c ddi.f -+ if(-e ddi.o) then -+ echo "Finished compiling: ddi.o" -+ else -+ echo "Error compiling: ddi.o" -+ goto bombout -+ endif -+ ar $AR_FLAGS ../libddi.a ddi.o -+ rm -f ddi.o -+ echo "" -+ -+ # ddikick.x -+ if(-e ../ddikick.x) rm -f ../ddikick.x -+ echo "Compiling: ddikick.x" -+ set echo -+ $CC $CFLAGS $DDI_OPTS -o ../ddikick.x ddikick.c $CLIBS -+ unset echo -+ echo "" -+ chdir .. -+ endif -+ -+ -+# ------------------------------------------------------------ # -+# End of compile script, run "ranlib" on the library and exit. # -+# ------------------------------------------------------------ # -+finishOK: -+ -+# SGI's IRIX has its ranlib built into its ar command (very rational) -+ if (($TARGET != sgi64) && ($TARGET != sgi32)) then -+ ranlib $RANLIB_FLAGS libddi.a -+ endif -+ -+ echo "DDI compilation ended successfully." -+ rm -f src/*.o -+ date -+ time -+ exit -+ -+# if something bad happens, remove all binary files, -+# to make sure the user realizes compddi crashed out. -+bombout: -+ echo " " -+ echo "DDI compilation did not finish correctly, please fix, and try again" -+ echo " " -+ chdir .. -+ if (-e libddi.a) rm -f libddi.a -+ if (-e kickoff/libddikick.a) rm -f kickoff/libddikick.a -+ if (-e ddikick.x) rm -f ddikick.x -+ if (-e ddi_test.x) rm -f ddi_test.x -+ if (-e ddi_server.x) rm -f ddi_server.x -+ rm -f src/*.o -+ rm -f kickoff/*.o -+ rm -f test/*.o -+ rm -f server/*.o -+ date -+ time -+ exit 8 -diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c ---- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 14:16:12.000000000 +0400 -+++ gamess/ddi/kickoff/ddikick.c 2010-12-07 20:21:55.000000000 +0300 -@@ -105,7 +105,7 @@ - remoteshell = argv[++i]; - } else { - if((remoteshell = getenv("DDI_RSH")) == NULL) { -- remoteshell = (char *) strdup("rsh"); -+ remoteshell = (char *) strdup("ssh"); - } - } - -diff -urN gamess.orig/lked gamess/lked ---- gamess.orig/lked 2010-10-01 19:37:05.000000000 +0400 -+++ gamess/lked 2010-12-07 20:26:57.000000000 +0300 -@@ -53,7 +53,7 @@ - # - # 3. optional Nuclear-Electronic Orbital method, using NEO code - # --set NEO=false -+set NEO=true - # - # 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction - # see ~/gamess/libqc/aaa.readme.1st for more information -@@ -356,17 +356,17 @@ - switch ($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' -@@ -549,12 +544,7 @@ - # 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 2009-02-28 02:57:18.000000000 +0300 -+++ gamess/runall 2010-12-07 20:21:55.000000000 +0300 -@@ -10,7 +10,6 @@ - # - # Only the following two lines need to be customized: - # --chdir /u1/mike/gamess - set VERNO=00 - # - # Loop over all Ntest jobs supplied with GAMESS -@@ -27,7 +26,7 @@ - gms -v $VERNO -q ti -l exam$NUM.log exam$NUM - sleep 5 - else -- ./rungms exam$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 2010-08-17 17:46:59.000000000 +0400 -+++ gamess/rungms 2010-12-07 20:36:43.000000000 +0300 -@@ -55,7 +55,7 @@ - # one for LoadLeveler "ll-gms" on the IBM SP line. - # - 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=$2 # revision number of the executable created by 'lked' step -@@ -122,17 +122,17 @@ - # - set echo - # ASCII input files (see explanation above) --setenv ERICFMT ~mike/gamess/ericfmt.dat --setenv MCPPATH ~mike/gamess/mcpdata -+setenv ERICFMT /usr/share/gamess/ericfmt/ericfmt.dat -+setenv MCPPATH /usr/share/gamess/mcpdata - setenv EXTBAS /dev/null - setenv NUCBAS /dev/null - # --setenv MAKEFP ~$USER/scr/$JOB.efp --setenv GAMMA ~$USER/scr/$JOB.gamma --setenv TRAJECT ~$USER/scr/$JOB.trj --setenv RESTART ~$USER/scr/$JOB.rst -+setenv MAKEFP $SCR/$JOB.efp -+setenv GAMMA $SCR/$JOB.gamma -+setenv TRAJECT $SCR/$JOB.trj -+setenv RESTART $SCR/$JOB.rst - 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 -@@ -321,7 +321,7 @@ - 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 -@@ -474,7 +474,7 @@ - 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 ($os == SunOS) set GMSPATH=/hf/mike/gamess - # special compilation for Sun E450 uSPARC (uname also= SunOS) -@@ -521,80 +521,6 @@ - set HOSTLIST=(`hostname`) - endif - # --# 2. This is an example of how to run on a 4-way SMP enclosure, --# where all CPUs (aka COREs) are inside a -single- NODE. --# The example is repeated for some nodes we use as 2-way's. --# At other locations, you may wish to consider some of the examples --# that follow below, after commenting out this ISU-specific part. -- if ($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 pb.msg.chem.iastate.edu: -- case bi.msg.chem.iastate.edu: -- case po.msg.chem.iastate.edu: -- case at.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. How to run in a single computer, namely the local host. --# This example also presumes SysV was deliberatly *not* chosen --# when DDI was compiled, so that host names have to be repeated, --# instead of using the simpler localhost:cpus=$NCPU form. --# --#-- set HOSTLIST=() --#-- @ n=1 --#-- while ($n <= $NCPUS) --#-- set HOSTLIST=($HOSTLIST localhost) --#-- @ n++ --#-- end --#-- set NNODES=$NCPUS --# --# 4. A phony example, of four dual processors (arbitrary names) --# Since their names never change, we just can just specify them. --# Note that we can use a short name like 'bb' if and only if --# system name resolution can map them onto the true host names. -- if (`hostname` == aa.msg.chem.iastate.edu) then -- set NCPUS=8 -- set NNODES=4 -- set HOSTLIST=(aa:cpus=2 bb:cpus=2 cc:cpus=2 dd:cpus=2) -- endif --# --# 5. An example of 16 uniprocessor boxes in a Beowulf-type cluster. --# Because they are uniprocessors, we just set NNODES = NCPUS. --# Their host names fall into the pattern fly1 to fly16, --# which we can turn into a HOSTLIST with a small loop. -- if (`hostname` == fly1.fi.ameslab.gov) then -- set NNODES=$NCPUS -- set HOSTLIST=() -- set nmax=$NCPUS -- if ($nmax > 16) set nmax=16 -- @ CPU=1 -- while ($CPU <= $nmax) -- set HOSTLIST=($HOSTLIST fly$CPU) -- @ CPU++ -- end -- unset $CPU -- endif --# - # 6. Scalable Computing Lab's clusters running PBS batch queues. - # Here the task is to manipulate the dynamically assigned host - # names into the HOSTLIST string for the kickoff program, -@@ -604,8 +530,6 @@ - # - # The IBM cluster has two Gigabit adapters in each 4-way SMP, - # while the AXP cluster is based on a Myrinet network. -- if (`uname` == AIX) set NETEXT=".gig,.gig2" -- if (`uname` == Linux) set NETEXT=".myri" - # - # repeated host names in the PBS host file indicate being assigned - # CPUs in the same SMP enclosure, which we must count up correctly. -@@ -636,12 +560,11 @@ - @ NNODES = 1 - @ NSMPCPU = 1 - set spacer1=":cpus=" -- set spacer2=":netext=" - while($IPROC <= $nmax) - set MYPROC=`sed -n -e "$IPROC p" $PBS_NODEFILE` - set MYPROC=`echo $MYPROC | awk '{split($0,a,"."); print a[1]}'` - if($MYPROC != $MYNODE) then -- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) -+ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) - set MYNODE=$MYPROC - @ NSMPCPU = 0 - @ NNODES++ -@@ -649,13 +572,13 @@ - @ IPROC++ - @ NSMPCPU++ - end -- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) -+ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) - endif - # - # we have now finished setting up a correct HOSTLIST. - # uncomment the next two if you are doing script debugging. --#--echo "The generated host list is" --#--echo $HOSTLIST -+ echo "The generated host list is" -+ echo $HOSTLIST - # - - # One way to be sure that the master node of each subgroup -diff -urN gamess.orig/tools/checktst/checktst gamess/tools/checktst/checktst ---- gamess.orig/tools/checktst/checktst 2008-12-30 18:33:09.000000000 +0300 -+++ gamess/tools/checktst/checktst 2010-12-07 20:21:55.000000000 +0300 -@@ -3,11 +3,6 @@ - # Compare the results of GAMESS sample jobs to pre-stored correct values. - # This script can be executed from any directory with write permissions. - # Written by D. G. Fedorov, AIST, July 20, 2004. --# --# Only the path name in the very next line needs to be customized. --# --set GMSPATH=~/gamess -- - # The Ntest outputs are assumed to be named exam01.log, exam02.log, ... - # but the user will be allowed to specify the directory containing them. - # diff --git a/sci-chemistry/gamess/files/gamess-20101001.3.gentoo.patch b/sci-chemistry/gamess/files/gamess-20101001.3.gentoo.patch new file mode 100644 index 000000000000..fe352395565a --- /dev/null +++ b/sci-chemistry/gamess/files/gamess-20101001.3.gentoo.patch @@ -0,0 +1,410 @@ +diff -urN gamess.orig/comp gamess/comp +--- gamess.orig/comp 2010-08-05 19:04:54.000000000 +0400 ++++ gamess/comp 2010-12-07 20:29:13.000000000 +0300 +@@ -1390,7 +1390,7 @@ + # g77 does not support FORTRAN logical units above 99, or 128 bit math. + # + case g77: +- set OPT = '-O2' ++ set gentoo-OPT = '-O2' + if ($MODULE == ormas1) set OPT='-O2 -fno-move-all-movables' # RH9, g77 3.3 + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + if (($MODULE == qeigen) || ($MODULE == int2c)) then +@@ -1420,7 +1420,7 @@ + # -std=legacy suppresses warnings about use of f77 constructs. + # + case gfortran: +- set OPT='-O2' ++ set gentoo-OPT = '-O2' + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + if ($MODULE == pcmcv2) set OPT='-O1' # EFP+CPCM, ala Francois, v4.1.2 + if (($MODULE == qeigen) || ($MODULE == int2c)) then +@@ -1446,7 +1446,7 @@ + # optimizations in 32 bit mode, as a function of the ifort version. + # + case ifort: +- set OPT = '-O3' ++ set gentoo-OPT = '-O2' + if ($MODULE == delocl) set OPT='-O0' # from Cheol + if ($MODULE == zheev) set OPT='-O0' + set echo +@@ -1558,7 +1558,7 @@ + case gfortran: + # -finit-real=<zero|inf|-inf|nan> could be interesting debug opt + # -fno-automatic forces static storage of all local variables +- set OPT='-O2' ++ set gentoo-OPT = '-O2' + if ($MODULE == zheev) set OPT='-O0' # defensive compiling + if (($MODULE == qeigen) || ($MODULE == int2c)) then + mv -f $MODULE.f $MODULE.junk +@@ -1587,7 +1587,7 @@ + # -WB means warn but don't fail on out-of-bounds array references + # -ftz flushes underflow results to zero + # +- set OPT = '-O2' ++ set gentoo-OPT = '-O2' + # alas, I'm so tired of hearing about so many versions failing to + # diagonalize, that this time critical code is run w/o optimization. + # Very many (all?) ifort versions have problems with eigen.src. +diff -urN gamess.orig/compall gamess/compall +--- gamess.orig/compall 2010-10-01 19:37:31.000000000 +0400 ++++ gamess/compall 2010-12-07 20:21:55.000000000 +0300 +@@ -84,15 +84,14 @@ + endif + endif + if ($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 ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' ++if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' + if ($TARGET == necsx) set extraflags='-DNECSX -size_t64' + if ($TARGET == sgi32) set extraflags='-DSGI32 -n32' + if ($TARGET == sgi64) set extraflags='-DSGI64 -64' +diff -urN gamess.orig/ddi/compddi gamess/ddi/compddi +--- gamess.orig/ddi/compddi 2010-06-24 02:35:20.000000000 +0400 ++++ gamess/ddi/compddi 2010-12-07 20:21:55.000000000 +0300 +@@ -628,7 +628,7 @@ + + set FORTRAN=$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" + +@@ -681,7 +681,7 @@ + set ARCH='-m64' + if (`uname -p` == ia64) set ARCH='' + +- set CC = 'gcc' ++ set gentoo-CC = 'gcc' + set CFLAGS = "-DLINUX $ARCH -O3 -fstrict-aliasing -I./" + set CLIBS = "-lpthread" + +diff -urN gamess.orig/ddi/kickoff/ddikick.c gamess/ddi/kickoff/ddikick.c +--- gamess.orig/ddi/kickoff/ddikick.c 2008-05-06 14:16:12.000000000 +0400 ++++ gamess/ddi/kickoff/ddikick.c 2010-12-07 20:21:55.000000000 +0300 +@@ -105,7 +105,7 @@ + remoteshell = argv[++i]; + } else { + if((remoteshell = getenv("DDI_RSH")) == NULL) { +- remoteshell = (char *) strdup("rsh"); ++ remoteshell = (char *) strdup("ssh"); + } + } + +diff -urN gamess.orig/lked gamess/lked +--- gamess.orig/lked 2010-10-01 19:37:05.000000000 +0400 ++++ gamess/lked 2010-12-07 20:26:57.000000000 +0300 +@@ -53,7 +53,7 @@ + # + # 3. optional Nuclear-Electronic Orbital method, using NEO code + # +-set NEO=false ++set NEO=true + # + # 4. optional Nvidia/CUDA code, for closed shell SCF Fock construction + # see ~/gamess/libqc/aaa.readme.1st for more information +@@ -356,17 +356,17 @@ + switch ($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' +@@ -549,12 +544,7 @@ + # 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 2009-02-28 02:57:18.000000000 +0300 ++++ gamess/runall 2010-12-07 20:21:55.000000000 +0300 +@@ -10,7 +10,6 @@ + # + # Only the following two lines need to be customized: + # +-chdir /u1/mike/gamess + set VERNO=00 + # + # Loop over all Ntest jobs supplied with GAMESS +@@ -27,7 +26,7 @@ + gms -v $VERNO -q ti -l exam$NUM.log exam$NUM + sleep 5 + else +- ./rungms exam$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 2010-08-17 17:46:59.000000000 +0400 ++++ gamess/rungms 2010-12-07 20:36:43.000000000 +0300 +@@ -55,7 +55,7 @@ + # one for LoadLeveler "ll-gms" on the IBM SP line. + # + 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 +@@ -139,22 +139,22 @@ + # c) The NUCBAS directory is for the NEO plug-in code, see its documentation + # Note that you must edit a+b, but will probably skip c+d. + # ASCII input files (see explanation above) +-setenv AUXDATA ~mike/gamess/auxdata ++setenv AUXDATA /usr/share/gamess + setenv EXTBAS /dev/null + setenv NUCBAS /dev/null + # + set echo + # + setenv ERICFMT $AUXDATA/ericfmt.dat + setenv MCPPATH $AUXDATA/MCP + setenv BASPATH $AUXDATA/BASES + setenv QUANPOL $AUXDATA/QUANPOL +-setenv MAKEFP ~$USER/scr/$JOB.efp +-setenv GAMMA ~$USER/scr/$JOB.gamma +-setenv TRAJECT ~$USER/scr/$JOB.trj +-setenv RESTART ~$USER/scr/$JOB.rst ++setenv MAKEFP $SCR/$JOB.efp ++setenv GAMMA $SCR/$JOB.gamma ++setenv TRAJECT $SCR/$JOB.trj ++setenv RESTART $SCR/$JOB.rst + 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 +@@ -321,7 +321,7 @@ + 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 +@@ -474,7 +474,7 @@ + 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 ($os == SunOS) set GMSPATH=/hf/mike/gamess + # special compilation for Sun E450 uSPARC (uname also= SunOS) +@@ -543,85 +543,6 @@ + set HOSTLIST=(`hostname`) + endif + # +-# 2. This is an example of how to run on a 4-way SMP enclosure, +-# where all CPUs (aka COREs) are inside a -single- NODE. +-# The example is repeated for some nodes we use as 2-way's. +-# At other locations, you may wish to consider some of the examples +-# that follow below, after commenting out this ISU specific part. +- if ($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 pb.msg.chem.iastate.edu: +- case bi.msg.chem.iastate.edu: +- case po.msg.chem.iastate.edu: +- case at.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. How to run in a single computer, namely the "localhost", so +-# this computer needn't have a proper Internet name. +-# This example also presumes SysV was deliberately *not* chosen +-# when DDI was compiled, so that host names have to be repeated, +-# instead of using the simpler localhost:cpus=$NCPU form. +-# +-# This example is appropriate for use with the pre-compiled +-# Apple binary from our web site, provided it is uncommented, +-# and the passage #2 just above is deleted or commented out. +-# +-#-- set HOSTLIST=() +-#-- @ n=1 +-#-- while ($n <= $NCPUS) +-#-- set HOSTLIST=($HOSTLIST localhost) +-#-- @ n++ +-#-- end +-#-- set NNODES=$NCPUS +-# +-# 4. A phony example, of four dual processors (arbitrary names) +-# Since their names never change, we just can just specify them. +-# Note that we can use a short name like 'bb' if and only if +-# system name resolution can map them onto the true host names. +- if (`hostname` == aa.msg.chem.iastate.edu) then +- set NCPUS=8 +- set NNODES=4 +- set HOSTLIST=(aa:cpus=2 bb:cpus=2 cc:cpus=2 dd:cpus=2) +- endif +-# +-# 5. An example of 16 uniprocessor boxes in a Beowulf-type cluster. +-# Because they are uniprocessors, we just set NNODES = NCPUS. +-# Their host names fall into the pattern fly1 to fly16, +-# which we can turn into a HOSTLIST with a small loop. +- if (`hostname` == fly1.fi.ameslab.gov) then +- set NNODES=$NCPUS +- set HOSTLIST=() +- set nmax=$NCPUS +- if ($nmax > 16) set nmax=16 +- @ CPU=1 +- while ($CPU <= $nmax) +- set HOSTLIST=($HOSTLIST fly$CPU) +- @ CPU++ +- end +- unset $CPU +- endif +-# + # 6. Scalable Computing Lab's clusters running PBS batch queues. + # Here the task is to manipulate the dynamically assigned host + # names into the HOSTLIST string for the kickoff program, +@@ -604,8 +530,6 @@ + # + # The IBM cluster has two Gigabit adapters in each 4-way SMP, + # while the AXP cluster is based on a Myrinet network. +- if (`uname` == AIX) set NETEXT=".gig,.gig2" +- if (`uname` == Linux) set NETEXT=".myri" + # + # repeated host names in the PBS host file indicate being assigned + # CPUs in the same SMP enclosure, which we must count up correctly. +@@ -636,12 +560,11 @@ + @ NNODES = 1 + @ NSMPCPU = 1 + set spacer1=":cpus=" +- set spacer2=":netext=" + while($IPROC <= $nmax) + set MYPROC=`sed -n -e "$IPROC p" $PBS_NODEFILE` + set MYPROC=`echo $MYPROC | awk '{split($0,a,"."); print a[1]}'` + if($MYPROC != $MYNODE) then +- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) ++ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) + set MYNODE=$MYPROC + @ NSMPCPU = 0 + @ NNODES++ +@@ -649,13 +572,13 @@ + @ IPROC++ + @ NSMPCPU++ + end +- set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU$spacer2$NETEXT) ++ set HOSTLIST = ($HOSTLIST $MYNODE$spacer1$NSMPCPU) + endif + # + # we have now finished setting up a correct HOSTLIST. + # uncomment the next two if you are doing script debugging. +-#--echo "The generated host list is" +-#--echo $HOSTLIST ++ echo "The generated host list is" ++ echo $HOSTLIST + # + + # One way to be sure that the master node of each subgroup +diff -urN gamess.orig/tools/checktst/checktst gamess/tools/checktst/checktst +--- gamess.orig/tools/checktst/checktst 2008-12-30 18:33:09.000000000 +0300 ++++ gamess/tools/checktst/checktst 2010-12-07 20:21:55.000000000 +0300 +@@ -3,11 +3,6 @@ + # Compare the results of GAMESS sample jobs to pre-stored correct values. + # This script can be executed from any directory with write permissions. + # Written by D. G. Fedorov, AIST, July 20, 2004. +-# +-# Only the path name in the very next line needs to be customized. +-# +-set GMSPATH=~/gamess +- + # The Ntest outputs are assumed to be named exam01.log, exam02.log, ... + # but the user will be allowed to specify the directory containing them. + # diff --git a/sci-chemistry/gamess/gamess-20101001.1-r1.ebuild b/sci-chemistry/gamess/gamess-20101001.3.ebuild index 260b9c53d6e5..7b24bd44d562 100644 --- a/sci-chemistry/gamess/gamess-20101001.1-r1.ebuild +++ b/sci-chemistry/gamess/gamess-20101001.3.ebuild @@ -1,6 +1,6 @@ # Copyright 1999-2011 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20101001.1-r1.ebuild,v 1.1 2011/01/23 12:42:58 alexxy Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gamess/gamess-20101001.3.ebuild,v 1.1 2011/06/17 10:58:11 alexxy Exp $ EAPI="3" @@ -36,7 +36,7 @@ S="${WORKDIR}/${PN}" RESTRICT="fetch" GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html" -GAMESS_VERSION="1 OCT 2010 (R1)" +GAMESS_VERSION="1 OCT 2010 (R3)" pkg_nofetch() { echo @@ -267,12 +267,20 @@ src_install() { dodoc *.DOC qmnuc/*.DOC || die "Failed installing docs" # install ericftm - insinto /usr/share/${PN}/ericfmt - doins ericfmt.dat || die "Failed installing ericfmt.dat" + insinto /usr/share/${PN} + doins auxdata/ericfmt.dat || die "Failed installing ericfmt.dat" # install mcpdata - insinto /usr/share/${PN}/mcpdata - doins mcpdata/* || die "Failed installing mcpdata" + insinto /usr/share/${PN}/MCP + doins auxdata/MCP/* || die "Failed installing MCP" + + # install BASES + insinto /usr/share/${PN}/BASES + doins auxdata/BASES/* || die "Failed installing BASES" + + # install QUANPOL + insinto /usr/share/${PN}/QUANPOL + doins auxdata/QUANPOL/* || die "Failed installing QUANPOL" # install tinker params in case of qmmm if use qmmm-tinker ; then |