Hi, all
I've got the following error while running a sodft calculation:
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -9154.38972369
Renormalizing density from 1102.00 to 1103
Integral file = ./Au58.aoints.000
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 0 Max. records in file = 1484374
No. of bits per label = 16 No. of bits per value = 32
#quartets = 1.003D+10 #integrals = 5.969D+11 #direct = 0.0% #cached =100.0%
File balance: exchanges= 383 moved=****** time=5690.9
Non-variational initial energy
------------------------------
Total energy = -7848.438010
1-e energy = -126811.910551
2-e energy = 62492.511107
HOMO = -0.118892
LUMO = -0.108705
------------------------------------------------------------------------
ga_orthog: hard zero 5067
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
0:0:ga_orthog: hard zero:: 5067
Last System Error Message from Task 0:: Inappropriate ioctl for device
ga_orthog: hard zero 5067
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
The inputfile is:
echo
start Au58
title "tutorial demonstrating the use of a ecp"
memory total 1500 mb
charge -1
geometry
Au -4.98544600 -0.98923700 2.30981600
Au -0.66274400 -4.18034800 3.01643800
Au 2.71783000 2.25122700 3.75253300
Au -1.77135600 2.89784900 3.96533800
Au -4.23659800 -1.60923500 -3.28153700
Au 5.12739700 0.07880400 0.22656300
Au -2.71251600 -2.32859300 3.43227400
Au 2.00832400 4.28713600 1.91235200
Au -4.32049200 3.48343300 -1.10087700
Au 4.93343700 0.52383500 3.07552100
Au 4.25324700 2.12898600 -1.63909300
Au -1.98939900 4.91181000 -0.73756800
Au 0.18067800 1.98701400 2.23581500
Au 4.33925700 -2.49802300 -0.85146700
Au -3.22418900 -3.54293000 -1.47330400
Au -0.38867200 4.71941000 -3.07478200
Au 0.43882200 -0.82334500 -4.60311400
Au 0.43805400 1.07164200 4.90607900
Au -1.31641800 -2.55130400 0.70832300
Au 2.56747100 -0.73001700 4.28807600
Au -4.24126700 1.55062600 3.35867800
Au 4.96036800 -0.36068800 -2.63657400
Au 1.66252300 -2.34383300 0.68329700
Au -3.37325900 3.59039300 1.60008200
Au 2.01442700 -3.38164900 3.30321700
Au -4.83819400 1.28457500 0.56301700
Au 2.07570000 3.47923100 -2.90458800
Au 2.20753900 -4.25171900 -1.61478200
Au -0.00819200 -1.26170200 3.15051800
Au 2.47098200 0.30128600 1.64238500
Au 2.60443300 0.87995400 -3.88592200
Au 4.26509000 -2.01001700 2.09986700
Au 2.49074700 -0.20361400 -1.17796200
Au 0.05764600 2.22844900 -4.64637600
Au 0.02080300 -0.08837000 0.34878100
Au -4.11989800 -3.39323000 1.20155500
Au -2.38979100 2.81262300 -3.08082100
Au 0.26873900 -1.97542300 -1.81803100
Au -2.17291400 0.22238500 -4.15239800
Au -4.41562700 0.97347200 -2.28858000
Au -5.02377100 -1.32760400 -0.54389200
Au -1.73783400 -2.64626000 -3.78989000
Au 2.89259100 -2.01783100 -3.44758500
Au 0.73499200 5.19709400 -0.51760500
Au -2.14875700 0.12445400 4.67530700
Au -2.29161700 -0.65739400 -1.24146200
Au -0.01666800 0.95957500 -2.26623300
Au 3.44428900 4.59843800 -0.61830200
Au 4.27018700 2.63868300 1.25813100
Au -2.34548900 0.09932300 1.78174600
Au -2.09049300 -5.23968500 0.63928700
Au 0.74358400 -5.09420900 0.73725800
Au -0.79338100 4.64768100 1.87123600
Au -0.65043800 -4.70008700 -1.78805500
Au 0.79829300 -3.71041500 -4.06584600
Au -1.71905400 2.09360700 -0.22041300
Au 1.49571700 2.38091000 -0.27899500
Au 3.50130800 -4.48714400 1.00256400
end
basis
Au S
2.4651000 1.0000000
Au S
1.9431000 1.0000000
Au S
0.5613000 1.0000000
Au S
0.1452000 1.0000000
Au S
0.0503900 1.0000000
Au P
3.5306000 1.0000000
Au P
2.6122000 1.0000000
Au P
0.9813000 1.0000000
Au P
0.4266000 1.0000000
Au P
0.1475000 1.0000000
Au D
1.3366000 1.0000000
Au D
0.5035000 1.0000000
Au D
0.1940000 1.0000000
Au D
0.0756000 1.0000000
end
ECP
Au nelec 60
Au ul
2 2.07069993 -0.90820301
2 5.28779984 -13.97286034
2 13.28610039 -78.04593658
2 38.22499847 -150.67013550
2 120.82949829 -433.79324341
1 415.27328491 -53.92461777
Au S
2 2.81620002 -45.11843872
2 3.12030005 109.24782562
2 4.16239977 -184.75865173
2 6.38819981 436.13348389
2 10.11999989 -356.46279907
2 17.04649925 411.84240723
1 50.50329971 31.95258903
0 39.28239822 6.79167795
Au P
2 2.41569996 -30.62415695
2 2.79209995 101.11966705
2 3.67700005 -210.51446533
2 5.37360001 435.37313843
2 8.36999989 -396.14450073
2 13.32330036 368.87313843
1 37.15980148 31.59367371
0 37.42219925 5.83880520
Au D
2 1.87390006 -34.10911942
2 2.11870003 100.58750153
2 2.69359994 -172.30566406
2 3.81640005 290.82238770
2 5.69740009 -292.96429443
2 8.62959957 275.67791748
1 19.68020058 30.37005806
0 25.98660088 7.86203289
Au F
2 1.43149996 40.06137466
2 1.65450001 -128.38630676
2 2.16300011 247.77139282
2 3.08719993 -342.54879761
2 4.65740013 359.27548218
2 6.90420008 -182.27494812
1 10.14780045 53.49130630
0 47.02579880 4.28036213
END
SO
Au p
2 2.415700 20.831138
2 2.792100 -55.173904
2 3.677000 67.313564
2 5.373600 -17.020942
2 8.370000 -45.124680
2 13.323300 23.440232
1 37.159800 -5.458496
0 37.422200 .156970
Au d
2 1.873900 1.020373
2 2.118700 -1.781020
2 2.693600 -.987213
2 3.816400 10.584266
2 5.697400 -18.154486
2 8.629600 10.498401
1 19.680200 -.745309
0 25.986600 .038670
Au f
2 1.431500 1.100953
2 1.654500 -3.519561
2 2.163000 6.730668
2 3.087200 -9.073041
2 4.657400 7.478326
2 6.904200 -3.261827
1 10.147800 .076227
0 47.025800 -.007474
Au g
2 2.070700 -.006998
2 5.287800 .008684
2 13.286100 .074875
2 38.225000 .601742
2 120.829500 1.616524
1 415.273300 2.676910
END
dft
mult 2
xc pbe0
semidirect memsize 100000000
iterations 1000
end
task sodft energy
I run the sodft calculation in nwchem6.3.
The settings/commands used to compile NWChem is:
export NWCHEM_TOP=/opt/nwchem/nwchem-src-2013-07-19
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export IB_HOME=/usr
export IB_INCLUDE=$IB_HOME/include
export IB_LIB=$IB_HOME/lib
export IB_LIB_NAME="-libcm -lpthread -libverbs -libumad -lpthread -lrt"
- export IB_LIB_NAME="-libcm -lpthread"
export ARMCI_NETWORK=OPENIB
export MSG_COMMS=MPI
export ARMCI_DEFAULT_SHMMAX=8192
export MRCC_THEORY=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=171349760"
export TCGRSH=/usr/bin/ssh
cd $NWCHEM_TOP/src
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/home/scc/intel/impi/4.1.0.024
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include64
export LIBMPI="-L/home/scc/intel/impi/4.1.0.024/lib64 -lmpigf -lmpigi -lmpi_ilp64 -lmpi"
export PYTHONHOME=/usr
export PYTHONVERSION=2.6
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
- source /opt/intel/composerxe/bin/compilervars.sh intel64
- source /opt/intel/impi/4.0.3/bin64/mpivars.sh
- source /opt/intel/composerxe/mkl/bin/intel64/mklvars_intel64.sh
source /home/scc/intel/composerxe/bin/compilervars.sh intel64
source /home/scc/intel/impi/4.1.0.024/intel64/bin/mpivars.sh
source /home/scc/intel/mkl/bin/mklvars.sh intel64
- intel MKL
export MKLLIB=/home/scc/intel/mkl/lib/intel64
export MKLINC=/home/scc/intel/mkl/include
export MKLLINK1="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_blacs_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_blacs_intelmpi_lp64 -lmkl_blacs_lp64 -lmkl_blas95_ilp64 -lmkl_blas95_lp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_scalapack_ilp64 -lmkl_scalapack_lp64 "
export MKLLINK2=" -lmkl_core -lmkl_lapack95_lp64 -liomp5 -lpthread"
export BLASOPT="-L${MKLLIB} $MKLLINK1 $MKLLINK2 "
export MKLROOT=/opt/intel/composerxe/mkl
- export BLASOPT="-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
export FC="ifort -i8 -I${MKLROOT}/include"
export CC="icc -DMKL_ILP64 -I${MKLROOT}/include"
make nwchem_config
make -j 6 FC=ifort CC=icc > nwchem_config_ib_intel.log
Any help with this problem would be appreciated!
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