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Merge pull request #1188 from hajgato/nwchem6.5
Update to NWChem 6.5
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...uild/easyconfigs/n/NWChem/NWChem-6.5.revision26243-intel-2014b-2014-09-10-Python-2.7.8.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,31 @@ | ||
| name = 'NWChem' | ||
| version = '6.5.revision26243' | ||
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| homepage = 'http://www.nwchem-sw.org' | ||
| description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in | ||
| their ability to treat large scientific computational chemistry problems efficiently, and in their use of available | ||
| parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. | ||
| NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all | ||
| combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties | ||
| and relativity.""" | ||
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| toolchain = {'name': 'intel', 'version': '2014b'} | ||
| toolchainopts = {'i8': True} | ||
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| source_urls = [ 'http://www.nwchem-sw.org/download.php?f='] | ||
| verdate = '2014-09-10' | ||
| sources = ['Nwchem-%s-src.%s.tar.bz2' % (version, verdate)] | ||
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| patches = [ | ||
| 'NWChem_fix-date.patch', | ||
| 'NWChem-%(version)s-parallelbuild.patch', | ||
| ] | ||
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| python = 'Python' | ||
| pyver = '2.7.8' | ||
| versionsuffix = '-%s-%s-%s' % (verdate, python, pyver) | ||
| dependencies = [(python, pyver)] | ||
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| modules = 'all python' | ||
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| moduleclass = 'chem' |
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easybuild/easyconfigs/n/NWChem/NWChem-6.5.revision26243-parallelbuild.patch
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,92 @@ | ||
| # corrected parallel builds, no debug info and no vec reports | ||
| # B. Hajgato Nov 13 2014 | ||
| --- src/config/makefile.h.orig 2014-09-10 20:08:39.000000000 +0200 | ||
| +++ src/config/makefile.h 2014-11-12 11:33:06.449137413 +0100 | ||
| @@ -1231,7 +1231,7 @@ | ||
| _FC=ifort | ||
| #ifort 9.1 | ||
| # LINK.f = ifort $(LDFLAGS) | ||
| - FOPTIONS += -align -mp1 -w -g -vec-report1 | ||
| + FOPTIONS += -align -mp1 -w | ||
| ifdef USE_GPROF | ||
| FOPTIONS += -qp | ||
| endif | ||
| @@ -1394,7 +1394,7 @@ | ||
| CORE_SUBDIRS_EXTRA = blas lapack | ||
| CC = gcc | ||
| RANLIB = ranlib | ||
| - MAKEFLAGS = -j 1 --no-print-directory | ||
| + MAKEFLAGS = -j 8 --no-print-directory | ||
| INSTALL = @echo $@ is built | ||
| CPP = gcc -E -nostdinc -undef -P | ||
| FCONVERT = (/bin/cp $< /tmp/$$$$.c; \ | ||
| @@ -1527,7 +1527,7 @@ | ||
| DEFINES += -DGFORTRAN | ||
| endif | ||
| ifeq ($(_FC),ifc) | ||
| - FOPTIONS = -align -mp1 -w -g -vec-report1 | ||
| + FOPTIONS = -align -mp1 -w | ||
| ifdef USE_GPROF | ||
| FOPTIONS += -qp | ||
| endif | ||
| @@ -1602,7 +1602,7 @@ | ||
| endif | ||
|
|
||
| ifeq ($(CC),icc) | ||
| - COPTIONS = -mp1 -w -g -vec-report1 | ||
| + COPTIONS = -mp1 -w | ||
| COPTIMIZE = -O3 -unroll | ||
| ifeq ($(_CPU),i586) | ||
| COPTIMIZE += -tpp5 -xi # this are for PentiumII | ||
| @@ -1814,7 +1814,7 @@ | ||
| endif | ||
| endif | ||
| DEFINES += -DEXT_INT | ||
| - MAKEFLAGS = -j 1 --no-print-directory | ||
| + MAKEFLAGS = -j 8 --no-print-directory | ||
| _CPU = $(shell uname -m ) | ||
| ifeq ($(BLAS_LIB),) | ||
| CORE_SUBDIRS_EXTRA += blas | ||
| @@ -1923,7 +1923,7 @@ | ||
| endif # end of ia32 bit | ||
| ifeq ($(_CPU),x86_64) | ||
| # | ||
| - MAKEFLAGS = -j 2 --no-print-directory | ||
| + MAKEFLAGS = -j 8 --no-print-directory | ||
| COPTIMIZE = -O1 | ||
| ifeq ($(NWCHEM_TARGET),CATAMOUNT) | ||
| FC=pgf90 | ||
| @@ -1959,19 +1959,17 @@ | ||
| ifeq ($(_IFCV15ORNEWER), Y) | ||
| FOPTIONS += -qopt-report-file=stderr | ||
| ifdef USE_OPTREPORT | ||
| - FOPTIONS += -qopt-report=1 -qopt-report-phase=vec | ||
| + FOPTIONS += -qopt-report=0 -qopt-report-phase=vec | ||
| endif | ||
| ifdef USE_OPENMP | ||
| FOPTIONS += -qopenmp | ||
| - FOPTIONS += -qopt-report-phase=openmp | ||
| COPTIONS += -qopenmp | ||
| DEFINES+= -DUSE_OPENMP | ||
| endif | ||
| else | ||
| - FOPTIONS += -vec-report6 | ||
| + FOPTIONS += -vec-report0 | ||
| ifdef USE_OPENMP | ||
| FOPTIONS += -openmp | ||
| - FOPTIONS += -openmp-report2 | ||
| COPTIONS += -openmp | ||
| DEFINES+= -DUSE_OPENMP | ||
| endif | ||
| @@ -2086,9 +2084,9 @@ | ||
| ICCV15ORNEWER=$(shell icc -V 2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}') | ||
| COPTIONS += -xHOST -ftz | ||
| ifeq ($(ICCV15ORNEWER), Y) | ||
| - COPTIONS += -qopt-report-phase:openmp -vec-report=1 | ||
| + COPTIONS += -qopt-report-phase:openmp | ||
| else | ||
| - COPTIONS += -openmp-report=2 -vec-report=1 | ||
| + COPTIONS += -openmp-report0 | ||
| endif | ||
| #old COPTIMIZE = -O3 -hlo -mP2OPT_hlo_level=2 | ||
| COPTIMIZE = -O3 |