NWChem 6.6 and OS X El Capitan

From NWChem

Viewed 8242 times, With a total of 16 Posts
Jump to: navigation, search

Jump to page 12Next 16Last
Clicked A Few Times
Threads 1
Posts 10
Hello everyone, I try to install NWChem 6.6 on my Mac but fail.

I installed the following software:
• gcc 6.0 — http://hpc.sourceforge.net
• mpich —
sudo port install mpich
sudo port select mpi mpich-mp-fortran

• OpenBLAS —
macport install OpenBLAS


Then I evaluate following code in Terminal:
export NWCHEM_TOP=/Users/me/nwchem-6.6
export NWCHEM_MODULES="all"
export NWCHEM_TARGET=MACX64
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
export MPI_INCLUDE="/usr/local/include"
export MPI_LIB="/usr/local/lib"
export LIBMPI=" -lmpifort -lmpi -lpmpi -lpthread"
export BLASOPT="-framework Accelerate"
cd $NWCHEM_TOP/src
export FC=gfortran
export CC=gcc
make nwchem_config
make


Input and Output:
My-PC:~ me$ export NWCHEM_TOP=/Users/me/nwchem-6.6
My-PC:~ me$ export NWCHEM_MODULES="all"
My-PC:~ me$ export NWCHEM_TARGET=MACX64
My-PC:~ me$ export USE_MPI="y"
My-PC:~ me$ export USE_MPIF="y"
My-PC:~ me$ export USE_MPIF4="y"
My-PC:~ me$ export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
My-PC:~ me$ export MPI_INCLUDE="/usr/local/include"
My-PC:~ me$ export MPI_LIB="/usr/local/lib"
My-PC:~ me$ export LIBMPI=" -lmpifort -lmpi -lpmpi -lpthread"
My-PC:~ me$ export BLASOPT="-framework Accelerate"
My-PC:~ me$ cd $NWCHEM_TOP/src
My-PC:src me$ export FC=gfortran
My-PC:src me$ export CC=gcc
My-PC:src me$ make nwchem_config
/Applications/Xcode.app/Contents/Developer/usr/bin/make -C config -f make_nwchem_config NWCHEM_MODULES="all"
echo \# This configuration generated automatically on \
	      `hostname` at `date` > nwchem_config.h
echo "# Request modules from user: all" >> nwchem_config.h
echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca" >> nwchem_config.h
echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca" >> nwchem_config.h
echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad python argos diana uccsdt rism geninterface smd nbo leps lucia" >> nwchem_config.h
echo "CONFIG_LIBS = " >> nwchem_config.h
echo \# This configuration generated automatically on \
	     `hostname` at `date` > NWCHEM_CONFIG
echo "# Request modules from user: all" >> NWCHEM_CONFIG
echo The following subdirectories are built: >> NWCHEM_CONFIG 
echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dntmc dplot drdy driver esp etrans fft gradients hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG 
echo corresponding to these libraries: >> NWCHEM_CONFIG 
echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lpfft -lgradients -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG 
echo >> NWCHEM_CONFIG 
echo The following directories are excluded from the build: >> NWCHEM_CONFIG 
echo develop nwxc scfaux rimp2_grad python argos diana uccsdt rism geninterface smd nbo leps lucia >> NWCHEM_CONFIG 
echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG 
echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c python_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_python task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand  >> NWCHEM_CONFIG 
echo "No extra configuration libraries were added " >> NWCHEM_CONFIG
cp census.skeleton ../stubs.F 
for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c python_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_python task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand; do \
	   sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \
	done
cp util_module_avail_F.begin ../util/util_module_avail.F
echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F
for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dntmc dplot drdy driver esp etrans fft gradients hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \
	   echo "        case (\""$module"\")" >> ../util/util_module_avail.F ; \
        done
cat util_module_avail_F.end >> ../util/util_module_avail.F
My-PC:src me$ make
test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /Users/me/nwchem-6.6/lib/MACX64 || mkdir -p /Users/me/nwchem-6.6/lib/MACX64
test -d /Users/me/nwchem-6.6/bin/MACX64 || mkdir -p /Users/me/nwchem-6.6/bin/MACX64
./util/util_nwchem_version.bash
Making libraries in tools
rm -f ./*.CC.stamp
echo "" > gcc.CC.stamp

*** Configuring Parallel Tools ****

../ga-5-4/configure --prefix=/Users/me/nwchem-6.6/src/tools/install --with-tcgmsg --with-mpi=-I/usr/local/include -L/usr/local/lib -lmpifort -lmpi -lpmpi -lpthread --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack --with-blas8=-framework Accelerate --with-mpi-ts CC=gcc CXX=c++ F77=gfortran CFLAGS=-DMPICH_NO_ATTR_TYPE_TAGS -DMPICH_NO_ATTR_TYPE_TAGS -DMPICH_NO_ATTR_TYPE_TAGS ARMCI_DEFAULT_SHMMAX_UBOUND=131072
checking build system type... x86_64-apple-darwin15.2.0
checking host system type... x86_64-apple-darwin15.2.0
checking for TARGET base (64bit-ness checked later)... MACX
checking whether we think this system is what we call SYSV... no
checking whether we are cross compiling... no
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... ../ga-5-4/build-aux/install-sh -c -d
checking for gawk... no
checking for mawk... no
checking for nawk... no
checking for awk... awk
checking whether make sets $(MAKE)... yes
checking whether make supports nested variables... yes
checking whether to enable maintainer-specific portions of Makefiles... no
configure: Detected VPATH build
configure: 
configure: C compiler
configure: 
checking for style of include used by make... GNU
checking whether the C compiler works... yes
checking for C compiler default output file name... a.out
checking for suffix of executables... 
checking whether we are cross compiling... no
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether gcc accepts -g... yes
checking for gcc option to accept ISO C89... none needed
checking dependency style of gcc... gcc3
checking how to run the C preprocessor... gcc -E
checking for grep that handles long lines and -e... /usr/bin/grep
checking for egrep... /usr/bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking minix/config.h usability... no
checking minix/config.h presence... no
checking for minix/config.h... no
checking whether it is safe to define __EXTENSIONS__... yes
checking for C compiler vendor... gnu
checking whether a simple C MPI program compiles... no
configure: error: in `/Users/me/nwchem-6.6/src/tools/build':
configure: error: could not compile simple C MPI program
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1
My-PC:src me$ 


Please help me install software. Thank you
Edited On 10:27:17 AM PST - Wed, Jan 13th 2016 by 58607

Forum Vet
Threads 10
Posts 1631
What is the output of the commands

mpif90 -show

which mpif90

Clicked A Few Times
Threads 1
Posts 10
My-PC:~ me$ mpif90 -show
/opt/local/bin/gfortran-mp-5 -pipe -m64 -Wl,-headerpad_max_install_names -arch x86_64 -Wl,-flat_namespace -Wl,-commons,use_dylibs -I/opt/local/include/mpich-mp -I/opt/local/include/mpich-mp -L/opt/local/lib/mpich-mp -lmpifort -lmpi -lpmpi

My-PC:~ me$ which mpif90
/opt/local/bin/mpif90

Forum Vet
Threads 10
Posts 1631
I have never used gcc/gfortran 6.0, therefore I am not quite sure your build is going to work.
Anyhow, please try the following

unset MPI_INCLUDE
unset MPI_LIB
unset LIBMPI
export PATH=/opt/local/bin/:$PATH
unset FC
unset CC

cd $NWCHEM_TOP/src/tools
make

Clicked A Few Times
Threads 1
Posts 10
I did the right thing?
My-PC:tools me$ unset MPI_INCLUDE
My-PC:tools me$ unset MPI_LIB
My-PC:tools me$ unset LIBMPI
My-PC:tools me$ export PATH=/opt/local/bin/:$PATH
My-PC:tools me$ unset FC
My-PC:tools me$ unset CC
My-PC:tools me$ 
My-PC:tools me$ cd $NWCHEM_TOP/src/tools
My-PC:tools me$ make

*** Building Parallel Tools ****

/Applications/Xcode.app/Contents/Developer/usr/bin/make  all-recursive
Making all in comex
/Applications/Xcode.app/Contents/Developer/usr/bin/make  all-am
make[4]: Nothing to be done for `all-am'.
Making all in .
/bin/sh ./libtool  --tag=F77   --mode=compile gfortran   -fdefault-integer-8 -fno-aggressive-loop-optimizations  -c -o LinAlg/lapack+blas/gal_dcabs1.lo ../ga-5-4/LinAlg/lapack+blas/gal_dcabs1.f
libtool: compile:  gfortran -fdefault-integer-8 -fno-aggressive-loop-optimizations -c ../ga-5-4/LinAlg/lapack+blas/gal_dcabs1.f -o LinAlg/lapack+blas/gal_dcabs1.o
/var/folders/32/ylndvlwj6hx24gdh45p9hcsh0000gn/T//ccNV3aiA.s:21:suffix or operands invalid for `movq'
/var/folders/32/ylndvlwj6hx24gdh45p9hcsh0000gn/T//ccNV3aiA.s:22:suffix or operands invalid for `movq'
make[3]: *** [LinAlg/lapack+blas/gal_dcabs1.lo] Error 1
make[2]: *** [all-recursive] Error 1
make[1]: *** [all] Error 2
make: *** [build/.libs/libga.a] Error 1

Forum Vet
Threads 10
Posts 1631
There might still be leftovers from the previous failed compilation.
To fix this:
cd $NWCHEM_TOP/src/tools
rm -rf build install
make

Another possible problem (from your error log) is that the gfortran you are using is not compatible with your assembler (suffix or operands invalid for `movq'), but I cannot help you on this one. An option might be to using Mac Brew instead of Ports

Clicked A Few Times
Threads 1
Posts 10
Edoapra, thank you! Unfortunately I did not succeed but I will try again.

Clicked A Few Times
Threads 1
Posts 10
Hi, I installed open-mpi:
brew install open-mpi

And evaluate following code in Terminal:
export USE_MPI="y"
export NWCHEM_TARGET=MACX64
export NWCHEM_TOP=/Users/me/nwchem-6.6
export USE_INTERNALBLAS="y"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
cd /Users/me/nwchem-6.6/src
make nwchem_config
make

The installation process lasted more than an hour but after:
...
Undefined symbols for architecture x86_64:
  "_caxpy", referenced from:
      __acc in libarmci.a(comex.o)
  "_daxpy", referenced from:
      __acc in libarmci.a(comex.o)
     (maybe you meant: _daxpy3_, _pack_tt_daxpy_ , _grsm_gg_daxpy_ , _grsm_gmg_daxpy_ , _LP_daxpy , _dneall_mm_daxpy_ , _d3db_rr_daxpy_ , _d3db_cc_daxpy_ , _cram_rr_daxpy_ , _c3db_cc_daxpy_ , _cram_cc_daxpy_ , _daxpy_ , _daxpyfile_ , _pack_cc_daxpy_ , _c3db_rr_daxpy_ )
  "_saxpy", referenced from:
      __acc in libarmci.a(comex.o)
  "_zaxpy", referenced from:
      __acc in libarmci.a(comex.o)
     (maybe you meant: _pack_cc_zaxpy_, _zaxpy_ , _c3db_cc_zaxpy_ , _d3db_cc_zaxpy_ , _cram_cc_zaxpy_ )
ld: symbol(s) not found for architecture x86_64
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
Edited On 5:27:45 AM PST - Thu, Jan 14th 2016 by 58607

Forum Vet
Threads 10
Posts 1631
BLASOPT
What was your value for BLASOPT?

Clicked A Few Times
Threads 1
Posts 10
I'm not assigning a value to BLASOPT. The code has been evaluated after the restart Terminal.

Forum Vet
Threads 10
Posts 1631
Could you please
1) send the output of the command

grep -d skip -i caxp $NWCHEM_TOP/src/tools/build/*/*

2) upload the following files to a website
$NWCHEM_TOP/src/tools/build/comex/config.log
$NWCHEM_TOP/src/tools/build/config.log

Clicked A Few Times
Threads 1
Posts 10
Thanks for the help!
My-PC:src me$ grep -d skip -i caxp $NWCHEM_TOP/src/tools/build/*/*
/Users/me/nwchem-6.6/src/tools/build/comex/config.h:/* Define to name of caxpy routine to call from C */
/Users/me/nwchem-6.6/src/tools/build/comex/config.h:#define BLAS_CAXPY caxpy
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:  "_caxpy", referenced from:
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:  "_caxpy_", referenced from:
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:  "_caxpy__", referenced from:
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = caxpy__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM_ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:| char caxpy_result = CGEMM__ ();
/Users/me/nwchem-6.6/src/tools/build/comex/config.log:#define BLAS_CAXPY caxpy
/Users/me/nwchem-6.6/src/tools/build/comex/config.status:D["BLAS_CAXPY"]=" caxpy"

config.log from build
config.log from comex
Edited On 11:26:23 AM PST - Thu, Jan 14th 2016 by 58607

Forum Vet
Threads 10
Posts 1631
Please unset BLASOPT, BLAS_LIB, LAPACK_LIB
After look at your log files, I can see that either BLASOPT or BLAS_LIB were set to "-framework Accelerate".
Please unset any env. variable that was set equal to "-framework Accelerate",
then

cd $NWCHEM_TOP/src/tools
rm -r-f build install
make
cd ..
make link

Clicked A Few Times
Threads 1
Posts 10
Edoapra, thank you it's works! I sure that I do not assign values to variables after restart Terminal. Probably variable remains in memory even if restart Terminal

Clicked A Few Times
Threads 1
Posts 10
Remake
export NWCHEM_TOP=/Users/me/nwchem-6.6
export NWCHEM_MODULES="all"
export NWCHEM_TARGET=MACX64
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
cd $NWCHEM_TOP/src
make nwchem_config
make

Hi, I try to rebuild NWChem with OpenBLAS (macport). But
...
My-PC:src me$ make
NWChem's Performance is degraded by not setting BLASOPT
Please consider using ATLAS, GotoBLAS2, OpenBLAS, Intel MKL,
IBM ESSL, AMD ACML, etc. to improve performance.
If you decide to not use a fast implementation of BLAS/LAPACK,
please define USE_INTERNALBLAS=y and the internal Netlib will be used.

Forum Vet
Threads 10
Posts 1631
Please define

export BLASOPT="-L/opt/local/lib -lopenblas"
export BLAS_SIZE=4
export USE_64TO32


Then recompile using the following commands

cd $NWCHEM_TOP/src
make 64_to_32
rm -rf tools/build tools/install
make


Forum >> NWChem's corner >> Compiling NWChem
Jump to page 12Next 16Last



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC