parameter ot of range in legendre lm

Just Got Here

9:59:32 AM PDT - Wed, Jun 18th 2014

This error has shown up in other peoples' PAW calculations as well
http://nwchemgit.github.io/Special_AWCforum/st/id1068/parameter_ot_of_range_in_leg...

I have run the SiC PAW turorial, and got the error:

parameter ot of range in legendre_lm

What does it mean?

title "SiC 8 atom cubic cell - geometry and unit cell optimization"

start SiC

#**** Enter the geometry using fractional coordinates ****

geometry units au center noautosym noautoz print

system crystal

  lat_a 8.277d0

  lat_b 8.277d0

  lat_c 8.277d0

  alpha 90.0d0

  beta  90.0d0

  gamma 90.0d0

end

Si    -0.50000d0  -0.50000d0  -0.50000d0

Si     0.00000d0   0.00000d0  -0.50000d0

Si     0.00000d0  -0.50000d0   0.00000d0

Si    -0.50000d0   0.00000d0   0.00000d0

C     -0.25000d0  -0.25000d0  -0.25000d0

C      0.25000d0   0.25000d0  -0.25000d0

C      0.25000d0  -0.25000d0   0.25000d0

C     -0.25000d0   0.25000d0   0.25000d0

end

#***** setup the nwpw gamma point code ****

nwpw

  simulation_cell

    ngrid 16 16 16

  end

  ewald_ncut 8

end

set nwpw:minimizer 2

set nwpw:psi_nolattice .true.  # turns of unit cell checking for wavefunctions

driver

 clear

 maxiter 40

end

set includestress .true.         # this option tells driver to optimize the unit cell

set nwpw:stress_numerical .true. #currently only numerical stresses implemented in paw

task paw optimize

Gets Around

5:14:36 PM PDT - Thu, Jun 19th 2014
Which NWChem are you using? Does it pass nightly QA tests? I am running a 64 bit build of NWChem linked against OpenBLAS on Ubuntu 14.04 and Debian 7.5 with Intel i7 processors. I am using the latest NWChem snapshot: http://nwchemgit.github.io/download.php?f=Nwchem-dev.revision25716-src.2014-06-09.tar.gz This SiC example ran without problems on my build.

Just Got Here

7:22:39 AM PDT - Fri, Jun 27th 2014
I am running the latest 6.3 version. Do you mind sharing the explicit makefile you used?

Gets Around

10:18:56 AM PDT - Fri, Jun 27th 2014

I can show you how I built it.

First you need to build OpenBLAS with 64 bit integer interface and no threading. Download the OpenBLAS 0.28 code (or 0.29, I see that's out now), build it, and install it someplace memorable. I used /opt/science/openblas/64, like so:

mkdir tmpbuild
cd tmpbuild
cp ~/Downloads/OpenBLAS-0.2.8.tar.gz .
tar xzvf *.gz
cd OpenBLAS-0.2.8
make USE_THREAD=0 INTERFACE64=1
make install PREFIX=/opt/science/openblas/64

Now you can build NWChem. I did it like this:

cd /opt/science/nwchem
cp ~/Downloads/Nwchem-dev.revision25716-src.2014-06-09.tar.gz .
tar xzvf Nwchem-dev.revision25716-src.2014-06-09.tar.gz
cd Nwchem-dev.revision25716-src.2014-06-09
export USE_NOFSCHECK=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export USE_PYTHON64=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export CC=gcc
export FC=gfortran
export FOPTIMIZE="-O3 -march=native -mtune=native -msse -msse2 -msse3 -mssse3 -msse4 -msse4.1 -msse4.2 -funroll-loops -fprefetch-loop-arrays -fvariable-expansion-in-unroller -ffast-math -mfpmath=sse"
export COPTIMIZE="-O3 -march=native -mtune=native -msse -msse2 -msse3 -mssse3 -msse4 -msse4.1 -msse4.2 -funroll-loops -ffast-math -mfpmath=sse"
export HAS_BLAS=yes
export BLASOPT="-L/opt/science/openblas/64/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export ARMCI_NETWORK=SOCKETS
export MPI_LOC=/usr/lib/openmpi/
export MPI_LIB=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export LIBMPI="-lpthread -L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi"
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
cd $NWCHEM_TOP/src
make clean
make nwchem_config 2>&1 | tee make.nwchem_config.log

And at this point you have to edit config/makefile.h to fix Python library paths. The generated makefile.h no longer works for builds that include Python on recent Debian or Ubuntu systems.

On Ubuntu 14.04, replace

CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)

with

CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config-x86_64-linux-gnu/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)

If you plan to build NWChem regularly, it's best to script this search-and-replace job.

Now actually compile NWChem.

make FC=gfortran
export FC=gfortran
cd ../contrib
./getmem.nwchem

Update your PATH to find the new NWChem build, and (if necessary) update LD_LIBRARY_PATH to include the OpenBLAS library that NWChem is linked against. It should be ready to use.

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