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CPMD 3.13.2

Installation

   cpmd executable is installed on Silica at
   /opt1/cpmd-3.13.2-noqmmm/

How to run cpmd using a pbs script

   $ <-- cd to your cpmd sample directory
   $ <-- create a PBS script
   $ <-- then qsub the pbs script

   <-- Sample pbs script (modify it to suit your need):

   #!/bin/bash
   #PBS -q workq
   #PBS -l walltime=4:00:00
   #PBS -l cput=4:00:00
   #PBS -l nodes=4:ppn=8              <-- for 32 CPUs
   #PBS -j oe
   #PBS -o pbsjob.txt                 <-- stdin/stderr output
   $PBS -m bea
   #PBS -M my-email-addr              <-- your eamil addr here
   #PBS -V
   source /etc/profile.d/modules.sh   <-- make module command available
   cd "$PBS_O_WORKDIR"
   cat ${PBS_NODEFILE} > nodes.txt
   module load intel openmpi-intel cpmd-3.13.2-noqmmm
   cpmd.x inp-1 > output.txt

How to compile cpmd (No Gromos QMMM)

  $ <-- login to your silica acc
  $ tar -zxvf /system/sware/cpmd3.13_2.tar.gz
  $ cd ~/CPMD-3.13.2/SOURCE/
  $ ./mkconfig.sh IFORT-AMD64-MPI > Makefile

  $ vi Makefile
    <-- then modify the Makefile
      ...
      FFLAGS = -pc64 -O2 -unroll
      LFLAGS = /opt1/intel/mkl/10.0.3.020/lib/em64t/libmkl_em64t.a \
               /opt1/intel/mkl/10.0.3.020/lib/em64t/libguide.a \
               -L/opt1/intel/mkl/10.0.3.020/lib/em64t \
               -lpthread -lmkl_lapack -lmkl -lguide -lm -lmpi
      CFLAGS = -O2 -Wall -m64
      CPP = /lib/cpp -P -C -traditional
      CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 \
                 -DLINUX_IFC -DPARALLEL
      NOOPT_FLAG =
      CC = mpicc
      FC = mpif77 -c
      LD = mpif77 -i-static
      AR = ar
      CFGDEST = .
      CFGMACH = IFORT-AMD64-MPI
      CFGQMMM =
      ...

  $ module load intel openmpi-intel <-- use openmpi/intel-compilers
  $ make clean                      <-- clean-up previous make
  $ rm cpmd.x                       <-- remove previous executable
  $ make
    <-- "cpmd.x" executable will be produced.