Compiling CPMD 3.17.1 on ARCHER (XC30)

This page provides compilation instructions for CPMD 3.17.1 on ARCHER (Cray XC30, Ivy Bridge).

Module Setup

Swap to the intel compiler suite:

module swap PrgEnv-cray PrgEnv-intel

Full list of loaded modules at compile time for the centrally installed version:

Currently Loaded Modulefiles:
  1) modules/3.2.6.7
  2) eswrap/1.0.20-1.010200.643.0
  3) switch/1.0-1.0500.41328.1.120.ari
  4) craype-network-aries
  5) PrgEnv-intel/5.0.41
  6) atp/1.7.0
  7) rca/1.0.0-2.0500.41336.1.120.ari
  8) alps/5.0.3-2.0500.8095.1.1.ari
  9) dvs/2.3_0.9.0-1.0500.1522.1.180
 10) csa/3.0.0-1_2.0500.41366.1.129.ari
 11) job/1.5.5-0.1_2.0500.41368.1.92.ari
 12) xpmem/0.1-2.0500.41356.1.11.ari
 13) gni-headers/3.0-1.0500.7161.11.4.ari
 14) dmapp/6.0.1-1.0500.7263.9.31.ari
 15) pmi/4.0.1-1.0000.9753.86.2.ari
 16) ugni/5.0-1.0500.0.3.306.ari
 17) udreg/2.3.2-1.0500.6756.2.10.ari
 18) cray-libsci/12.1.2
 19) intel/13.1.3.192
 20) craype/2.01
 21) pbs/12.1.400.132424
 22) craype-ivybridge
 23) cray-mpich/6.1.1
 24) packages-archer
 25) budgets/1.1
 26) checkScript/1.1
 27) bolt/0.5
 28) epcc-tools/1.0

Create and Modify the Makefile

Run the mkconfig.sh script with the Intel platform selected:

./mkconfig.sh IFORT-MPI-OMP3 > Makefile

Edit the created Makefile to include the correct LFLAGS:

LFLAGS = -mkl -L/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 \
         -lmkl_lapack95_lp64 \
         -lmkl_blas95_lp64 \
         -lm -lpthread -liomp5 -openmp

Change the compiler commands:

CC = cc
FC = ftn -c
LD = ftn -static-intel

Build and patch the code

Build the code by simply running the updated Makefile. Once the code has been built add the patches in chronological order with the 'patch' command:

patch -p1 [patch]

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