gasvd:d failed

[mattasplund]

I got one step closer to getting nwchem 7.0  working on our supercomputer, but I have another error. I am running a DFT geometry and frequency calculation. It does the geometry just fine, but when it gets to the frequency calculation it dies with an error gasvd:d filed. I have compiled 7.0 with gcc/9 and openmpi/4.0.

 No. of variables     4266

  No. of equations       45

  Maximum subspace      450

        Iterations       50

       Convergence  1.0D-04

        Start time    135.4

   iter   nsub   residual    time

   ----  ------  --------  ---------

     1     45    1.71D-01     178.1

[0] Received an Error in Communication: (0) 0:gasvd:d: failed:

 ------------------------------------------------------------------------

 gasvd:d: failed     140728898420736

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

  current input line : 

    27: task DFT freq

Any ideas?

[Edoardo Aprà]

It's likely to be the related to the integer size in the blas calls

Could you post your settings (you might have not set all of these env. variables) for

BLASOPT

BLAS_LIB
BLAS_SIZE

LAPACK_LIB

USE_64TO32

and attach $NWCHEM_TOP/src/tools/build/config.log, too

[Edoardo Aprà]

Could you attach the complete input and output files, too?

[mattasplund]

My build script is 

# Load necessary modules

module purge

ml gcc/9 openmpi/4.0 openblas scalapack python/3.8

# Environment variables for nwchem build

export NWCHEM_TOP=$PWD

export NWCHEM_TARGET=LINUX64

export NWCHEM_MODULES=pnnl

# MPI and BLAS/LAPACK environment variables

export ARMCI_NETWORK=MPI-PR

export USE_MPI=y

export USE_MPIF=y

export USE_MPIF4=y

export BLASOPT="-lopenblas"

export LAPACK_LIB="$BLASOPT"

export USE_64TO32=y

# Force correct linking behavior

export LDFLAGS="-Wl,--enable-new-dtags"

# Build

cd src/

make nwchem_config

make -j 64_to_32

make -j

[mattasplund]

The input and output files are attached.

[Matthew Asplund]

I didn’t want to post my  environment variables publicly, but here they are.

[Edoardo Aprà]

Could you post the 20 first line of

$NWCHEM_TOP/src/tools/build/config.log

?

[mattasplund]

This file contains any messages produced by compilers while

running configure, to aid debugging if configure makes a mistake.

It was created by Global Arrays (GA) configure 5.7.1, which was

generated by GNU Autoconf 2.69.  Invocation command line was

  $ ../ga-5.7.1/configure --prefix=/tmp/nwchem-7.0.0-release/src/tools/install SCOREP_WRAPPER=OFF SCOREP_WRAPPER=OFF --with-tcgmsg --with-mpi=-I/apps/openmpi/4.0.3/gcc-9.2.0/cuda-10.1/include -I/apps/openmpi/4.0.3/gcc-9.2.0/cuda-10.1/lib -L/usr/lib64 -L/apps/openmpi/4.0.3/gcc-9.2.0/cuda-10.1/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --with-lapack=-lopenblas --with-blas8=-lopenblas --with-mpi-pr CC=gcc CXX=g++ F77=gfortran FFLAGS=-fno-aggressive-loop-optimizations -std=legacy ARMCI_DEFAULT_SHMMAX_UBOUND=131072

## --------- ##

## Platform. ##

## --------- ##

hostname = login04.rc.byu.edu

uname -m = x86_64

uname -r = 3.10.0-957.56.1.el7.x86_64

uname -s = Linux

uname -v = #1 SMP Fri Jun 19 05:28:11 EDT 2020

/usr/bin/uname -p = x86_64

/bin/uname -X     = unknown

/bin/arch              = x86_64

/usr/bin/arch -k       = unknown

/usr/convex/getsysinfo = unknown

/usr/bin/hostinfo      = unknown

/bin/machine           = unknown

/usr/bin/oslevel       = unknown

/bin/universe          = unknown

PATH: /apps/python/3.8.2/gcc-9.2.0/bin

PATH: /apps/openmpi/4.0.3/gcc-9.2.0/cuda-10.1/bin

PATH: /apps/gcc/9.2.0/bin

PATH: /usr/lib64/qt-3.3/bin

PATH: /usr/local/bin

PATH: /bin

PATH: /usr/bin

PATH: /usr/local/sbin

PATH: /usr/sbin

PATH: /opt/dell/srvadmin/bin

PATH: /bin

PATH: /fslgroup/fslg_nwchem/bin

[Edoardo Aprà]

The root cause seems to be that you did not have (confirmed by the config.log output)

export BLAS_SIZE=4

Please do the following

export BLAS_SIZE=4

cd $NWCHEM_TOP/src/tools

rm -rf build install

make

cd ../64to32blas

make clean

make

cd ..

make link

[mattasplund]

You are, of course, correct. That fixed all of the problems.