Regarding timings


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8:11:06 AM PDT - Tue, Aug 13th 2013
Hi NWCHEM users,

I am a novice of nwchem. I am little worried about the scaling (timings) while running in parallel.

nwchem with latest version ( Nwchem-6.3.revision1 ) with intel MKL BLAS + SCALAPACK.

                                                      1. CPU info #########################

vendor_id  : GenuineIntel
cpu family  : 6
model  : 23
model name  : Intel(R) Xeon(R) CPU X5472 @ 3.00GHz
stepping  : 6
cpu MHz  : 3000.041
cache size  : 6144 KB




                                1. timings ###########################################
1 proc- 154 sec
2 proc- 96 sec
4 proc- 52 sec
8 proc- 69 sec not happy with timings




input file:
echo

title monomer
start monomer

geometry
C                    -0.00100000   -0.00800000    0.00400000

C                     0.00300000   -0.01000000    1.40500000

C                     1.20400000   -0.00900000    2.11700000

C                     2.41600000   -0.00700000    1.41300000

C                     2.43200000   -0.00600000    0.01600000

C                     1.21600000   -0.00800000   -0.68100000

H                    -0.96900000   -0.01300000    1.88700000

H                     3.31900000   -0.00800000    2.01300000

H                     1.28400000   -0.01000000   -1.76300000

C                    -1.35400000   -0.01000000   -0.66600000

C                     1.30200000   -0.01100000    3.62300000

C                     3.68800000   -0.00600000   -0.82000000

O                    -2.38800000   -0.03900000   -0.00100000

O                     3.63000000   -0.02100000   -2.04900000

O                     2.39600000   -0.01400000    4.18600000

N                    -1.38200000    0.02500000   -2.02800000

N                     4.88200000    0.01400000   -0.16300000

N                     0.13600000   -0.00600000    4.32900000

H                    -0.55900000    0.05800000   -2.60500000

H                    -2.28700000    0.02400000   -2.47400000

H                    -0.77600000   -0.01300000    3.90500000

H                     0.20300000   -0.01300000    5.33600000

H                     4.97000000    0.02500000    0.83900000

H                     5.72100000    0.01200000   -0.72400000
end

basis
* library 6-31g*
end

scf
semidirect

thresh 1.0e-6
end

dft
XC b3lyp
end

task dft




build script

export NWCHEM_TOP=/home/karteek/softwares/test/nwchem-6.3-src.2013-05-28
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export TCGRSH=/usr/bin/ssh
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all

export CC=icc
export FC=ifort

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y

export MPI_LOC=/opt/intel/impi/4.0.2.003/intel64
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI=" -lmpigf -lmpigi -lmpi_ilp64 -lmpi -lpthread -lm"


export PYTHONHOME=/usr/bin/python-2.6
export PYTHONVERSION=2.6
export USE_PYTHON64=y


export MKL_HOME=/opt/intel/mkl
export MKL_LIB=$MKL_HOME/lib/intel64
export MKL_INCLUDE=$MKL_HOME/include/intel64/ilp64

export HAS_BLAS=y
export USE_SCALAPACK=y

export BLASOPT="-L$MKL_LIB -lmkl_blas95_ilp64 -lmkl_solver_ilp64_sequential -lmkl_sequential -lmkl_core -lmkl_intel_ilp64 -lpthread -lm"
export BLAS_SIZE=8
export SCALAPACK_SIZE=8

export SCALAPACK="-L$MKL_LIB -lmkl_scalapack_ilp64 -lmkl_lapack95_ilp64 -lmkl_core -lmkl_sequential -lmkl_intel_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"


make nwchem_config


make > make.log




looking forward for the help... Thanks in advance

Karteek Kumar