ACESIII

WebSite

http://www.qtp.ufl.edu/ACES/

Source

https://github.com/certik/ACESIII

Compilation Notes for OIC Cluster at ORNL

PGI-2012+OpenMPI-Infinband

Load Modules

module add PGI/2011-64bit mpi/openmpi-1.4.5-pgi

Modify GNUmakefile.chssi

SIP_DIR=../sip

INCLUDE_DIRS=-I../include -I$(SIP_DIR) \

-I../aces2/include

LIB_DIRS=-L../lib

SERIAL_CPP=CC

ARFLAGS=-rv

LIB_DIRS=-L../lib -L/opt/pgi/linux86-64/2012/lib

FFLAGS=-D__fortran -D__fortran77 -DMPIF2C -DNO_MPI_IO -O2 -Mcache_align -Mnodefaultunit

CFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DNO_MPI_IO -O2 -Mcache_align

CPPFLAGS=-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DNO_MPI_IO -O2 -Mcache_align

FC=mpif90

CC=mpicc

CPP=mpicxx

SERIAL_CPP=pgcpp

LIB_DIRS=-L../lib -L/opt/pgi/linux86-64/2012/lib

LIBS=-lsip -lsip_shared -lframelib -lerd -loed -laces2 -lgeopt -lsymcor -laces2 -ldup -lsip -lacml

SIAL_COMPILER_LIBS=-lsial -lsip_shared -laces2 -lpgf90 -lpgf902 -lpgf90rtl -lpgf90_rpm1 -lpgf902 -lpgftnrtl -lrt

WORKDIR=/home/xxxx/soft/ACESIII

Qsub example

#!/bin/bash

#PBS -V

#PBS -N acesiii

#PBS -m ae

#PBS -q cnmsq

###PBS -q ccsdq

#PBS -l nodes=1:ppn=2

#PBS -l walltime=2:00:00

echo "Current working directory is `pwd`"

echo "Node file: $PBS_NODEFILE :"

echo "-------------------"

echo "Starting run at: `date`"

echo "-------------------"

module add PGI/2011-64bit mpi/openmpi-1.4.5-pgi

cd $PBS_O_WORKDIR

export SCRATCH_DIR=$PBS_SCRATCH

NUM_PROCS=`(wc -l < $PBS_NODEFILE) | awk '{print $1}'`

export ACES_EXE_PATH=/home/xxxx/soft/ACESIII/bin

/opt/openmpi/1.4.5/pgi/bin/mpirun -mca btl tcp,sm,self -v -x ARMCI_DEFAULT_SHMMAX=1024,LD_LIBRARY_PATH=/opt/openmpi/1.4.5/pgi/lib,SCRATCH_DIR=$PBS_SCRATCH -np $NUM_PROCS -hostfile $PBS_NODEFILE /home/xxxx/soft/ACESIII/bin/xaces3 > job.out

echo "-------------------"

echo "Ending run at: `date`"