HECToR

Compiling GAMESS-US on HECToR Phase 3 (Cray XE6, Interlagos)

Setup the environment

Load the single-sided communications libraries and ACML:

module add onesided/1.5.0
module add acml/5.2.0

Build the binary

Swap to the PGI programming environment and the Magny-Cours module:

module swap PrgEnv-cray PrgEnv-pgi
module swap xtpe-interlagos xtpe-mc12

Build the tools:

make tools/actvte.x

Swap back to Cray programming environment and Interlagos module:

module swap PrgEnv-pgi PrgEnv-cray
module swap xtpe-mc12 xtpe-interlagos 

Build the main GAMESS binaries:

make >& make.log

rungms Script

The rungms script which is used to run the GAMESS program has been modified specifically for Cray XE systems. You can download the modified version:

• Modified rungms script

Module environment

The module environment for the central build of GAMESS.

Currently Loaded Modulefiles:
  1) modules/3.2.6.7
  2) nodestat/2.2-1.0400.31264.2.5.gem
  3) sdb/1.0-1.0400.32124.7.19.gem
  4) MySQL/5.0.64-1.0000.5053.22.1
  5) lustre-cray_gem_s/1.8.6_2.6.32.45_0.3.2_1.0400.6453.7.1-1.0400.38471.0.0
  6) udreg/2.3.1-1.0400.4264.3.1.gem
  7) ugni/2.3-1.0400.4374.4.88.gem
  8) gni-headers/2.1-1.0400.4351.3.1.gem
  9) dmapp/3.2.1-1.0400.4255.2.159.gem
 10) xpmem/0.1-2.0400.31280.3.1.gem
 11) hss-llm/6.0.0
 12) Base-opts/1.0.2-1.0400.31284.2.2.gem
 13) xtpe-network-gemini
 14) PrgEnv-pgi/4.0.46
 15) atp/1.6.0
 16) xt-asyncpe/5.17
 17) pmi/4.0.0-1.0000.9282.69.4.gem
 18) xt-libsci/12.0.00
 19) xt-totalview/8.11.0
 20) totalview-support/1.1.4
 21) pgi/12.10.0
 22) pbs/10.2.2.113537
 23) packages-phase3
 24) bolt/0.5
 25) budgets/1.0
 26) xtpe-interlagos
 27) cray-mpich2/5.6.1
 28) acml/5.2.0
 29) ntk/1.5.0
 30) onesided/1.5.0

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