getmem.nwchem

#!/usr/bin/env bash
#
# $Id$
# this script tries to figure out no. of processors and RAM
# to get the maximum available memory in memor_def.F
# The only optional argument is the minimum amount of memory
# (that can exceed the available physical memory/processor)
# and is in units of megabytes.
#
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
    DIRUTIL=`dirname "$0"`
    MYPW=`pwd`
    NWCHEM_TOP=`echo ${DIRUTIL} | sed -e 's/\/contrib.*//' `
fi
#
cd $NWCHEM_TOP/src/input
a=("" "" "" "" "" "") 
good=1

if [ $NWCHEM_TARGET == LINUX ] || [ $NWCHEM_TARGET == LINUX64 ]; then
    echo ==== lscpu ==========================
    lscpu
    echo ==== nproc --all ====================
    nproc --all
    echo ==== lscpu -p=Core,Socket | grep -v '^#'
    lscpu   -p=Core,Socket | grep -v '^#'
    echo =====================================
#  nproc=`lscpu   -p=Core,Socket | grep -v '^#' | sort -u | wc -l`
  nproc=`nproc --all`
  memtot=`egrep -i MemT /proc/meminfo | sed -e "s/kB//g"|sed -e "s/MemTotal://"  `
elif [ $NWCHEM_TARGET == MACX64 ]; then
    nproc=`sysctl -n hw.physicalcpu`
    memtot=`sysctl -n hw.memsize`
    memtot=$(( memtot / 1024 ))
elif [ $NWCHEM_TARGET == SOLARIS ]; then
  nproc=`/usr/sbin/psrinfo | wc -l `
  a=`/usr/sbin/prtconf | egrep -i mem   `  
  memtot=$(( a[3] * 1024 ))
else 
    good=0
fi
# give at least 1024mb
if [[ -n "$1" ]]; then
    mem_min=$(( $1 * 1024 ))
else
    mem_min=$(( 1024 * 1024 ))
fi
  echo "Input Minum Memory   :" $mem_min "KB"
if [[ $good != 0  ]]; then
  memproc=0
  memproc=$(( memtot / nproc ))
  memprocgb=$(( memproc / 1000000 ))
  echo "Total Memory         :" $memtot "KB"
  echo "No. of processors    :" $nproc
  echo "Total Memory/proc    :" $memproc "KB = " $memprocgb "GB"
  # take away 30% memory for OS
  memproc=$(( memproc*70/100 ))
  echo cfr $memproc $mem_min
  if [ "$memproc" -lt "$mem_min" ] ; then
      echo 'WARNING: Memory/proc < ' $mem_min
      memproc=$mem_min
      echo 'WARNING: Memory/proc increased to ' $mem_min
  fi
#cap memory to 2GB for 32bit archs
  if [ $NWCHEM_TARGET == LINUX ] || [ $NWCHEM_TARGET == MACX ] ; then
      mem32limit=$(( 2600*1024 ))
    if [ "$memproc" -gt "$mem32limit" ] ; then
	memproc=$mem32limit
	echo 'memory resized to 2600 mb on 32bit architectures'
    fi
fi    
  # multiply by 128=(1024/8) to get to doubles
   memproc=$(( memproc * 128 ))
  if [ $good == 1 ]; then
    copt=" -DDFLT_TOT_MEM="$memproc" -DMORE_MA_MEM=1 "
    touch memory_def.F
    echo "Executing " 'make LIB_DEFINES+="'$copt'"'
    make   LIB_DEFINES+="$copt "
    cd ..
    make link
  else
    echo " "
    echo "Edit memory_def.F and change DFLT_TOT_MEM to "$memproc
    echo " "
  fi
else
  echo "not ready for " $NWCHEM_TARGET
fi