diff options
| author | GaoXiang | 2016-10-06 13:06:25 +0800 |
|---|---|---|
| committer | GaoXiang | 2016-10-06 13:08:19 +0800 |
| commit | ec0fcb5729dc51bd96338b1cacb80bd6f93bc4c8 (patch) | |
| tree | aad19bbe733620f23699360006dd06ae93a58618 | |
| parent | 3eb4271feea8bafea65a8a1565f328d9c5cee1b6 (diff) | |
| download | aur-ec0fcb5729dc51bd96338b1cacb80bd6f93bc4c8.tar.gz | |
update to 2016R1
| -rw-r--r-- | .SRCINFO | 6 | ||||
| -rw-r--r-- | PKGBUILD | 16 | ||||
| -rw-r--r-- | rungms.patch | 92 |
3 files changed, 67 insertions, 47 deletions
@@ -1,8 +1,8 @@ # Generated by mksrcinfo v8 -# Sun Feb 21 11:27:00 UTC 2016 +# Thu Oct 6 05:08:03 UTC 2016 pkgbase = gamess pkgdesc = A general ab initio quantum chemistry package. For single machine use only. - pkgver = 2014R1 + pkgver = 2016R1 pkgrel = 1 url = http://www.msg.ameslab.gov/GAMESS/GAMESS.html install = gamess.install @@ -10,7 +10,7 @@ pkgbase = gamess license = custom depends = gcc-fortran depends = tcsh - depends = atlas-lapack-base + depends = atlas-lapack source = gamess-current.tar.gz::file://gamess-current.tar.gz source = rungms.patch @@ -1,19 +1,19 @@ # Maintainer: Gao xiang<hughgao01@gmail.com> pkgname='gamess' -pkgver=2014R1 +pkgver=2016R1 pkgrel=1 pkgdesc="A general ab initio quantum chemistry package. For single machine use only." arch=('x86_64') url="http://www.msg.ameslab.gov/GAMESS/GAMESS.html" license=('custom') -depends=('gcc-fortran' 'tcsh' 'atlas-lapack-base') +depends=('gcc-fortran' 'tcsh' 'atlas-lapack') install=${pkgname}.install # You MUST download the package from http://www.msg.ameslab.gov/GAMESS/GAMESS.html and put it in the PKGBUILD folder! source=('gamess-current.tar.gz::file://gamess-current.tar.gz' "rungms.patch") -[ "$CARCH" = "x86_64" ] && md5sums=('6403592eaa885cb3691505964d684516' 'b3cce1982df9672b2a1aace1aa0b4177') +[ "$CARCH" = "x86_64" ] && md5sums=('1bc784a96b6a1e234e51e0349897402b' 'b2b4fbe7f95c21b5a3e448ca67433e38') prepare() { cd "$pkgname" @@ -32,8 +32,8 @@ setenv GMS_BUILD_DIR $_GMS_BUILD_DIR setenv GMS_TARGET linux64 # FORTRAN compiler setup setenv GMS_FORTRAN gfortran -# gamess does not support gfortran 5.x, using 4.9 instead -setenv GMS_GFORTRAN_VERNO 4.9 +# gamess does not support gfortran 6.x, using 5.9 instead +setenv GMS_GFORTRAN_VERNO 5.3 # mathematical library setup setenv GMS_MATHLIB atlas setenv GMS_MATHLIB_PATH /usr/lib @@ -41,6 +41,12 @@ setenv GMS_MATHLIB_PATH /usr/lib setenv GMS_DDI_COMM sockets # LIBCCHEM CPU/GPU code interface setenv GMS_LIBCCHEM false +# Intel Xeon Phi build: true/false +setenv GMS_PHI false +# Shared memory type: sysv/posix +setenv GMS_SHMTYPE sysv +# OpenMP support: true/false +setenv GMS_OPENMP false EOF # test the compiler setup by creating actvte.x diff --git a/rungms.patch b/rungms.patch index 6249fa55f198..8c24033e6a7c 100644 --- a/rungms.patch +++ b/rungms.patch @@ -1,8 +1,7 @@ -Only in gamess.new: install.info -diff -aur gamess/rungms gamess.new/rungms ---- gamess/rungms 2014-12-11 00:01:06.000000000 +0800 -+++ gamess.new/rungms 2016-02-20 23:30:05.511889439 +0800 -@@ -60,9 +60,9 @@ +diff -aur src/gamess/rungms src/gamess.new/rungms +--- gamess/rungms 2016-08-18 23:24:44.000000000 +0800 ++++ gamess.new/rungms 2016-10-06 11:00:18.753915705 +0800 +@@ -61,9 +61,9 @@ # See also a very old LoadLeveler "ll-gms" for some IBM systems. # set TARGET=sockets @@ -15,7 +14,7 @@ diff -aur gamess/rungms gamess.new/rungms # set JOB=$1 # name of the input file xxx.inp, give only the xxx part set VERNO=$2 # revision number of the executable created by 'lked' step -@@ -326,44 +326,44 @@ +@@ -351,52 +351,52 @@ # where all CPUs (aka COREs) are inside a -single- NODE. # At other locations, you may wish to consider some of the examples # that follow below, after commenting out this ISU specific part. @@ -27,34 +26,42 @@ diff -aur gamess/rungms gamess.new/rungms - set NNODES=1 - set HOSTLIST=(`hostname`:cpus=$NCPUS) - breaksw -- case br.msg.chem.iastate.edu: -- if ($NCPUS > 8) set NCPUS=8 -- set NNODES=1 -- set HOSTLIST=(`hostname`:cpus=$NCPUS) -- breaksw - 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 te.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: +- case as.msg.chem.iastate.edu: - if ($NCPUS > 4) set NCPUS=4 - set NNODES=1 - set HOSTLIST=(`hostname`:cpus=$NCPUS) - breaksw -- case ga.msg.chem.iastate.edu: -- case ge.msg.chem.iastate.edu: - case gd.msg.chem.iastate.edu: +- case bolt.iprt.iastate.edu: - if ($NCPUS > 6) set NCPUS=6 - set NNODES=1 - set HOSTLIST=(`hostname`:cpus=$NCPUS) - breaksw +- case br.msg.chem.iastate.edu: +- if ($NCPUS > 8) set NCPUS=8 +- set NNODES=1 +- set HOSTLIST=(`hostname`:cpus=$NCPUS) +- breaksw +- case ga.msg.chem.iastate.edu: +- case ge.msg.chem.iastate.edu: +- if ($NCPUS > 12) set NCPUS=12 +- set NNODES=1 +- set HOSTLIST=(`hostname`:cpus=$NCPUS) +- breaksw - default: -- echo I do not know how to run this node in parallel. -- exit 20 +- echo " " +- echo Assuming a single but multicore node. +- echo " " +- set NNODES=1 +- set HOSTLIST=(`hostname`:cpus=$NCPUS) - endsw - endif +# if ($NCPUS > 1) then @@ -65,40 +72,48 @@ diff -aur gamess/rungms gamess.new/rungms +# set NNODES=1 +# set HOSTLIST=(`hostname`:cpus=$NCPUS) +# breaksw -+# case br.msg.chem.iastate.edu: -+# if ($NCPUS > 8) set NCPUS=8 -+# set NNODES=1 -+# set HOSTLIST=(`hostname`:cpus=$NCPUS) -+# breaksw +# case cd.msg.chem.iastate.edu: +# case zn.msg.chem.iastate.edu: +# case ni.msg.chem.iastate.edu: -+# case co.msg.chem.iastate.edu: ++# case te.msg.chem.iastate.edu: +# case pb.msg.chem.iastate.edu: +# case bi.msg.chem.iastate.edu: +# case po.msg.chem.iastate.edu: +# case at.msg.chem.iastate.edu: -+# case sc.msg.chem.iastate.edu: ++# case as.msg.chem.iastate.edu: +# if ($NCPUS > 4) set NCPUS=4 +# set NNODES=1 +# set HOSTLIST=(`hostname`:cpus=$NCPUS) +# breaksw -+# case ga.msg.chem.iastate.edu: -+# case ge.msg.chem.iastate.edu: +# case gd.msg.chem.iastate.edu: ++# case bolt.iprt.iastate.edu: +# if ($NCPUS > 6) set NCPUS=6 +# set NNODES=1 +# set HOSTLIST=(`hostname`:cpus=$NCPUS) +# breaksw ++# case br.msg.chem.iastate.edu: ++# if ($NCPUS > 8) set NCPUS=8 ++# set NNODES=1 ++# set HOSTLIST=(`hostname`:cpus=$NCPUS) ++# breaksw ++# case ga.msg.chem.iastate.edu: ++# case ge.msg.chem.iastate.edu: ++# if ($NCPUS > 12) set NCPUS=12 ++# set NNODES=1 ++# set HOSTLIST=(`hostname`:cpus=$NCPUS) ++# breaksw +# default: -+# echo I do not know how to run this node in parallel. -+# exit 20 ++# echo " " ++# echo Assuming a single but multicore node. ++# echo " " ++# set NNODES=1 ++# set HOSTLIST=(`hostname`:cpus=$NCPUS) +# endsw +# endif # - # 3. How to run in a single computer, namely the "localhost", so + # 4. How to run in a single computer, namely the "localhost", so # this computer needn't have a proper Internet name. -@@ -375,13 +375,13 @@ +@@ -408,13 +408,13 @@ # Apple binary from our web site, provided it is uncommented, # and the passage #2 just above is deleted or commented out. # @@ -109,14 +124,13 @@ diff -aur gamess/rungms gamess.new/rungms -#-- @ n++ -#-- end -#-- set NNODES=$NCPUS -+ set HOSTLIST=() -+ @ n=1 -+ while ($n <= $NCPUS) -+ set HOSTLIST=($HOSTLIST localhost) -+ @ n++ -+ end -+ set NNODES=$NCPUS ++ set HOSTLIST=() ++ @ n=1 ++ while ($n <= $NCPUS) ++ set HOSTLIST=($HOSTLIST localhost) ++ @ n++ ++ end ++ set NNODES=$NCPUS # - # 4. A phony example, of four dual processors (arbitrary names) + # 5. A phony example, of four dual processors (arbitrary names) # Since their names never change, we just can just specify them. -Only in gamess.new/tools: actvte.x |