File: runtests.mpi.unix

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#!/bin/bash 
# 
# THIS assumes ./tests/
#
# UNIX workstation parallel and sequential execution of test jobs

# Usage:
#       runtest.mpi.unix [procs nproc] testdir1 [testdir2 ...]
#
# Return 0 if all jobs complete successfully and outputs compare OK
#          with the correct output
# Return 1 otherwise.
#

# Gets executable from environment variable NWCHEM_EXECUTABLE or
# uses the daily NWChem release build
# Gets mpirun executable from environment variable MPIRUN_PATH or
# assumes it is in your path.
# Gets nwparse.pl from enironement varialle NWPARSE or looks in your 
# nwchem tree for $NWCHEM_TOP/QA/nwparse.pl

# A test is specified by the path to the directory containing
# the test inputs and outputs.  The input file is assumed to
# begin with the same name as the directory.  
#
# E.g., if the test is specified as ./small/o3grad then
# - the input file will be ./small/o3grad/o3grad.nw
# - the verified output will be ./small/o3grad/o3grad.out

# A subdirectory of the current directory named scratchdir is deleted
# and remade for each calculation, and deleted at job end.
export HYDRA_DEBUG=0
if [[ -z "${NWCHEM_TARGET}" ]]; then
    UNAME_S=$(uname -s)
  if [[ ${UNAME_S} == Linux ]]; then
    NWCHEM_TARGET=LINUX64
  elif [[ ${UNAME_S} == Darwin ]]; then
    NWCHEM_TARGET=MACX64
  else
      echo
      echo You must define NWCHEM_TARGET in your environment to be the name
      echo of the machine you wish to build for ... for example
      echo     export NWCHEM_TARGET=SOLARIS
      echo Known targets are SOLARIS, ...
      echo See the INSTALL instructions for a complete list
      echo ${UNAME_S}
      exit 1
      fi
fi
if [[ -z "${NWCHEM_TOP}" ]]; then
    DIRQA=`dirname "$0"`
    MYPWD=`pwd`
    NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
fi
# A subdirectory of the current directory name testoutputs is made
# if necessary and all outputs are routed there.  Existing outputs
# are overwritten.  The name of the output file is formed by replacing
# the trailing .nw with .out.  In this directory is also put the
# output of nwparse for the verified and the test outputs.
if [ -n "$NONSTD_MPI" ];  then
  NONSTD_MPI=1
else
  NONSTD_MPI=0
fi

 NWCHEM_PROJ_PATH=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}

if [[ $# -eq 0 ]] ; then
   goto USAGE
fi
 NPROC=0
 argv_set_nproc=0
 get_nproc=0
 args_2_use=()
for argument in "$@"
do
    #foreach argument ($argv)
    if [ $get_nproc -ne 0 ]; then
        NPROC=$argument
        let argv_set_nproc++
        let get_nproc=0
    elif [ $argument == "procs" ]; then
        let get_nproc=1       
    else
         args_2_use+=($argument)
    fi
done
#
# now remove first dummy argument from args_2_use
# args_2_use = ($args_2_use[2-])

 CURDIR=$(pwd)

 # Figure out where the executable is.

if [[ -f $NWCHEM_EXECUTABLE ]]; then
  NWCHEM=$NWCHEM_EXECUTABLE
else
  NWCHEM=${NWCHEM_PROJ_PATH}/nwchem
fi

if [[ -x $"NWCHEM" ]]; then
  echo failed: cannot execute \"$NWCHEM\"
  exit 1
fi
# Figure out where the nwparse.pl script is.

if [ -z "$NWPARSE" ];  then
  if [ -f nwparse.pl ]; then
    NWPARSE=${CURDIR}/nwparse.pl
  elif [[ -n $NWCHEM_TOP ]]; then
    NWPARSE=${NWCHEM_TOP}/QA/nwparse.pl
  else
    echo failed: Cannot find nwparse.pl.  Set NWPARSE or NWCHEM_TOP appropriately.
    exit 1
  fi
fi

#bash script to round ESP
ROUND_ESP=${CURDIR}/round_esp.sh

if [ $NPROC -gt 0 ]; then
# find mpirun  
    if [[ -n $MPIRUN_PATH ]]; then
      MPIRUN="$MPIRUN_PATH"
   else 
      MPIRUN=`which mpirun`
      if [ ! -f "$MPIRUN" ]; then
         echo " Mpirun is not in your current path. Please do:"
         echo " setenv MPIRUN_PATH /home/guido/bagheria/bin/mpirun "
         echo " Please make sure you have the right mpirun for your system."
         echo " Alternatively set the number of processors to 0."
         exit 2
      fi
   fi
fi
# find the -np option ??
if [ $NPROC -gt 0 ]; then
   if [[ -n $MPIRUN_NPOPT ]]; then   
        NPOPT=$MPIRUN_NPOPT
   else 
      if [ $NONSTD_MPI -eq 1 ]; then
	  #        you are on your own anyway...
	  echo az
      else
         NPOPT=-np
         $MPIRUN $NPOPT 1 "echo" 
	 status=$?
         if [ $status -ne 0 ]; then
            echo " Mpirun number of processors option is assumed to be:"
            echo "   -np "
            echo " If this is not the case then please do:"
            echo " setenv MPIRUN_NPOPT <nproc_opt> "
            echo " where <nproc_opt> is the number of processors option for"
            echo " your mpirun."
         fi
      fi
   fi
fi
# Run the tests one at a time

 SCRATCHDIR=${CURDIR}/scratchdir
 TESTOUTPUTS=${CURDIR}/testoutputs

if [ ! -d $TESTOUTPUTS ]; then
  mkdir $TESTOUTPUTS
	 status=$?
  if [ $status -ne 0 ]; then
    echo failed: cannot make directory $TESTOUTPUTS
    exit 1
  fi
fi

 let overall_status=0
for TEST_in in "${args_2_use[@]}"
do
  cd $CURDIR
   TEST=tests/${TEST_in}
   TESTDIR=${TEST}
   STUB=`basename ${TEST}`
#
# if $TEST is not a directory try use as root of filenames
#
  if [ ! -d $TEST ]; then
     TESTDIR=`echo $TEST | sed 's+/[^/]*$++'`
  fi
#
# if $TESTDIR not directory skip
#
  if [ ! -d $TESTDIR ]; then
    echo failed: could not find job in $TEST
    echo ignoring this failure
    continue
  fi

  echo " "
  echo " Running $TESTDIR/$STUB "
  echo " "

# Clean the scratch directory and copy the input and verified output
# files to the scratch and test output directories

  echo "     cleaning scratch"

  /bin/rm -rf $SCRATCHDIR
  if [ ! -d $SCRATCHDIR ]; then
    mkdir $SCRATCHDIR
	 status=$?
    if [ $status -ne 0 ]; then
      echo failed: cannot make $SCRATCHDIR
      exit 1
    fi
  fi

  echo "     copying input and verified output files"

   OUTPUTFILE=${STUB}.out
   INPUTFILE=${STUB}.nw

#
# MD input files
#
   TESTFILE=${STUB}.tst
   RESTARTFILE=${STUB}.rst
   RDFINPUTFILE=${STUB}.rdi
   MRINPUTFILE=${STUB}.mri
   TOPOLOGYFILE=`echo $STUB.top | sed 's/_.*\././'`
   PDBFILE=`echo $STUB.pdb | sed 's/_.*\././'`
#
# ESP file
#
   ESPFILE=${STUB}.q
#
  let md_test_run=0
  if [ -f ${TESTDIR}/${TOPOLOGYFILE} ]; then
    md_test_run=1
  fi
  if [ -f $TESTDIR/$PDBFILE ]; then
    md_test_run=1
  fi
  if [ -f $TESTDIR/$TESTFILE ]; then
    md_test_run=1
  fi
#
  let esp_test_run=0
  if [ -f $TESTDIR/$ESPFILE ]; then
     esp_test_run=1
  fi
#
#MV
# qmmm will be signified by the presence of
# empty file named "qmmm"
  let qmmm_test_run=0
  if [ -f $TESTDIR/qmmm ]; then
     qmmm_test_run=1
#   if qmmm run md is off
     md_test_run=0
  fi
#MV

  if [ ! -f $TESTDIR/$INPUTFILE ]; then
    echo failed: cannot access $TESTDIR/$INPUTFILE
    overall_status=1
    continue
  fi
  INPUTFILE=${NWCHEM_TOP}/QA/${TESTDIR}/${INPUTFILE}
  if [[ ! -z "$USE_SIMINT" ]]; then
      rm -f mynewinput.nw
      echo 'set int:cando_txs f'  >> mynewinput.nw
      echo 'set int:cando_nw f'  >> mynewinput.nw
      cat ${INPUTFILE} >> mynewinput.nw
      INPUTFILE=`pwd`/mynewinput.nw
      echo INPUTFILE modified for Simint is ${INPUTFILE}
  fi
  # copy movecs for ducc test
   [ -f ${TESTDIR}/*.movecs ] && cp ${TESTDIR}/*movecs ${SCRATCHDIR}
  if [ $md_test_run -ne 1 ]; then
    if [ ! -f ${TESTDIR}/${OUTPUTFILE} ]; then
      echo failed: Could not find verified output file $TESTDIR/$OUTPUTFILE
       overall_status=1
      continue
    fi
  fi

#  cp $TESTDIR/$INPUTFILE $SCRATCHDIR
  [ -f ${TESTDIR}/${STUB}.xyz ] && cp ${TESTDIR}/${STUB}.xyz ${SCRATCHDIR}
  [ -f ${TESTDIR}/EMBPOT ] && cp ${TESTDIR}/EMBPOT ${SCRATCHDIR}
  [ -f ${TESTOUTPUTS}/${STUB}.ok.out ]  && /bin/rm -f ${TESTOUTPUTS}/${STUB}.ok.out
  if [ $md_test_run -ne 0 ]; then
      [ -f ${TESTDIR}/${OUTPUTFILE} ] &&  cp $TESTDIR/$OUTPUTFILE $TESTOUTPUTS/$STUB.ok.out
  else
      cp ${TESTDIR}/${OUTPUTFILE} ${TESTOUTPUTS}/${STUB}.ok.out
  fi
#
# copy the MD files
#
  if [ $md_test_run -ne 0 ]; then
    [ -f ${TESTDIR}/amber.par ] && cp ${TESTDIR}/amber.par ${SCRATCHDIR}
    cp ${TESTDIR}/${TESTFILE} ${TESTOUTPUTS}/${STUB}.ok.tst
    [ -f ${TESTDIR}/${TOPOLOGYFILE} ] && cp ${TESTDIR}/${TOPOLOGYFILE} ${SCRATCHDIR}
     [ -f ${TESTDIR}/${RESTARTFILE} ] && cp ${TESTDIR}/${RESTARTFILE} ${SCRATCHDIR}
     [ -f ${TESTDIR}/${RDFINPUTFILE} ] && cp ${TESTDIR}/${RDFINPUTFILE} ${SCRATCHDIR}
     [ -f ${TESTDIR}/${PDBFILE} ] && cp ${TESTDIR}/${PDBFILE} ${SCRATCHDIR}
     [ -f ${TESTDIR}/${MRINPUTFILE} ] && cp ${TESTDIR}/${MRINPUTFILE} ${SCRATCHDIR}
  fi
  if [ $qmmm_test_run -ne 0 ];  then
      cp ${TESTDIR}/*rst ${SCRATCHDIR}
      cp ${TESTDIR}/*top ${SCRATCHDIR}
  fi
#
# copy the ESP file
#
  if [ $esp_test_run -ne 0 ]; then
    cp ${TESTDIR}/$ESPFILE $TESTOUTPUTS/${STUB}.ok.q
  fi

#

# Run the calculation in the scratch directory

  cd ${SCRATCHDIR}

  [ -f $TESTOUTPUTS/${STUB}.out ] && /bin/rm -f $TESTOUTPUTS/${STUB}.out
  NPROC_out=$NPROC
  if [ $NPROC_out == 0 ]; then NPROC_out=1; fi
  echo "     running nwchem ($NWCHEM)  with "$NPROC_out" processors "

   x="%Uu %Ss %E %P (%Xt+%Dds+%Kavg+%Mmax)k %Ii+%Oo %Fpf %Wswaps"
   time=(1 "$x")

  echo " "

#
# MD creates it own ${STUB}.out
#
sync
  if [ $md_test_run -ne 0 ]; then
    if [ $NPROC -gt 0 ]; then
      if [ $NONSTD_MPI -ne 0 ]; then
      if [ -z $USE_SLEEPLOOP ]; then
          ${MPIRUN} ${NWCHEM} ${INPUTFILE} >& ${OUTPUTFILE}
	else
          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $OUTPUTFILE
	fi
        runstatus=$?
      else
        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& $OUTPUTFILE
        runstatus=$?
      fi
    else
       $NWCHEM $INPUTFILE >& $OUTPUTFILE
       runstatus=$?
    fi
    [ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE
    if [ -f $TESTFILE ]; then 
      cp ${TESTFILE} ${TESTOUTPUTS}/${TESTFILE}
    fi 
    if [ -f $TOPOLOGYFILE ]; then 
      cp ${TOPOLOGYFILE} ${TESTOUTPUTS}/${TOPOLOGYFILE}
    fi
  else
#
    if [ $NPROC -gt 0 ]; then
#echo "launching"
#echo "mpirun is" $MPIRUN
#echo "-np otp equal to " $NPOPT
#echo "nwchem exex is" $NWCHEM
#if($NONSTD_MPI) then
#echo " command is"     $MPIRUN $NWCHEM $INPUTFILE  $TESTOUTPUTS/$OUTPUTFILE
#else
#echo " command is"     $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $TESTOUTPUTS/$OUTPUTFIL
       #fi
      if [ $NONSTD_MPI -eq 1 ]; then
#       In case we are using some non-standard MPI environment (e.g. slurm)
#       we cannot expect we can construct a sensible command line here. 
#       Therefore we will depend on some command baked at a point where we
#       know what we are doing (i.e. above this script) and simply use that
#       verbatim. Set MPIRUN_PATH for this purpose, its value is transfered 
#       to MPIRUN at some point in this script.
        $MPIRUN $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
        runstatus=$?
      else
#       In the case of standard MPI we construct the appropriate command here.
      if [ -z $USE_SLEEPLOOP ]; then
        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& ${TESTOUTPUTS}/${OUTPUTFILE}
      else
          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $OUTPUTFILE
      fi
        runstatus=$?
      fi
    else
      $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
       runstatus=$?
    fi
#
  fi
#
  if [ $runstatus -ne 0 ]; then
    echo "     NWChem execution failed"
    overall_status=1
    tail -50 $TESTOUTPUTS/$OUTPUTFILE
    continue
  fi
   time=(60 "$x")

  cd $TESTOUTPUTS
#
  if [ $md_test_run -eq 1 ]; then
    echo -n "     verifying nwout ...... "
# verify ${STUB}.nwout here for QMD & QM/MM
    echo "skipped"
    diff1status=0
  else

# Now verify the output

    echo -n "     verifying output ... "
# get rid of HYDRA_DEBUG confusing output
    rm -f hydradebugout.txt
    grep -v proxy:0:0@ ${STUB}.out > hydradebugout.txt
    mv hydradebugout.txt ${STUB}.out
    perl $NWPARSE ${STUB}.out >& /dev/null
    if [ $? -ne 0 ]; then
      echo nwparse.pl failed on test output ${STUB}.out
      overall_status=1
      continue
    fi 
    perl $NWPARSE ${STUB}.ok.out >& /dev/null
    if [ $? -ne 0 ]; then
      echo nwparse.pl failed on verified output ${STUB}.ok.out
      set overall_status = 1
      continue
    fi

    diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null
    diff1status=$?
#
  fi
#

  if [ $diff1status -ne 0 ]; then
    echo "failed"
    echo "@@@     Comparison of Output Files"  
    diff -U2 ${STUB}.ok.out.nwparse ${STUB}.out.nwparse | sed 1,2d
    echo "@@@     Paste beginning of Output File"  
    head -1000 ${STUB}.out
    echo "@@@     Paste End of Output File"  
    tail -1000 ${STUB}.out
    overall_status=1
    continue 
  else
#
# diff MD test files
      #
    if [ $md_test_run -eq 0 ] && [ $esp_test_run -eq 0 ]; then   # Now verify the output
      echo "OK" 
    elif [ $esp_test_run -ne 0 ]; then

    cp ${SCRATCHDIR}/$ESPFILE $TESTOUTPUTS/.
#    echo "doing ls -l " ${STUB}.ok.q ${STUB}.q
    #    echo `ls -l ${STUB}.ok.q ${STUB}.q`
    rm -f esp_temp.ok.q esp_temp.q
    ${ROUND_ESP} ${STUB}.ok.q > esp_temp.ok.q
    ${ROUND_ESP} ${STUB}.q > esp_temp.q
    diff -w esp_temp.ok.q esp_temp.q >& /dev/null
#    diff -w ${STUB}.ok.q ${STUB}.q >& /dev/null
    espstatus=$?
       if [[ $espstatus -ne 0 ]]; then
         echo "ESP comparison failed"
         overall_status=1
	 diff -u esp_temp.ok.q esp_temp.q 
         continue 
       else
         echo "ESP charges match"
       fi
       rm -f esp_temp.ok.q esp_temp.q
       echo
    else
      echo -n "     verifying test ....... "
#
      if [ -f ${STUB}.tst ]; then
       diff -w ${STUB}.ok.tst ${STUB}.tst >& /dev/null
       if [ $? -ne 0 ]; then
         echo "failed"
         overall_status=1
         continue 
       else
         echo "completed"
       fi
      else
       echo "skipped"
       echo -n "     verifying topology ... "
        ttt=`diff -w ${STUB}.ok.tst ${TOPOLOGYFILE} | wc -l`
       if [ $ttt -eq 4 ]; then
        echo "completed "
       else
        echo "failed"
        overall_status=1
        continue 
       fi
      fi
    fi
   fi
done

cd $CURDIR
/bin/rm -rf ${SCRATCHDIR}
  
echo " "
if [ $overall_status -ne 0 ]; then
  echo Failed
else
  echo OK
fi

exit $overall_status


USAGE:
  echo "runtest.unix [-procs nproc] testdir1 [testdir2 ...]"
  echo " -procs nproc sets the number of processors to use"
  exit 0