From NWChem
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| 1:06:07 PM PST - Tue, Nov 20th 2012 |
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Quote:Edoapra Nov 20th 10:15 amAsa,
Could you please describe your compilation settings?
I compiled with intel 2013 and openmpi 1.6.3 on RHEL6. Here are the settings
export NWCHEM_TOP=/usr/local/NWChem-6.1.1
export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export NWCHEM_MODULES=all
export USE_MPIF4=y
export MPI_LOC=/usr/local/openmpi/1.6.3/enet/intel13
export MPI_LIB=/usr/local/openmpi/1.6.3/enet/intel13/lib
export MPI_INCLUDE=/usr/local/openmpi/1.6.3/enet/intel13/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export USE_NOFSCHECK=TRUE
export HAS_BLAS=y
export MKL64=/usr/local/intel/mkl/lib/intel64
export BLASOPT="-L${MKL64} -Wl,--start-group -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -Wl,--end-group"
make nwchem_config
export NWCHEM_MODULES="all"
make FC=ifort CC=gcc
And this is from a auto generated configuration file (nwchem_config.h)
- This configuration generated automatically on grawp at Thu Nov 15 18:07:54 EST 2012
- Request modules from user: all
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 nwpw fft analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq cons perfm dntmc dangchang ccca
NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca
EXCLUDED_SUBDIRS = develop scfaux plane_wave oimp2 rimp2_grad python argos diana uccsdt rism geninterface transport smd nbo leps
CONFIG_LIBS =
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