Compiling GAMESS-US on ARCHER (Cray XC30, Ivy Bridge)

These instructions are for the 2014-12-05 GAMESS release compiled using the Cray compilers.

Setup the build

Modules loaded for GAMESS compilation:

Currently Loaded Modulefiles:
  1) modules/3.2.10.2
  2) eswrap/1.1.0-1.010400.915.0
  3) switch/1.0-1.0501.47124.1.93.ari
  4) craype-network-aries
  5) craype/2.2.1
  6) cce/8.3.7
  7) cray-libsci/13.0.1
  8) udreg/2.3.2-1.0501.7914.1.13.ari
  9) ugni/5.0-1.0501.8253.10.22.ari
 10) pmi/5.0.6-1.0000.10439.140.2.ari
 11) dmapp/7.0.1-1.0501.8315.8.4.ari
 12) gni-headers/3.0-1.0501.8317.12.1.ari
 13) xpmem/0.1-2.0501.48424.3.3.ari
 14) job/1.5.5-0.1_2.0501.48066.2.43.ari
 15) csa/3.0.0-1_2.0501.47112.1.91.ari
 16) dvs/2.4_0.9.0-1.0501.1672.2.122.ari
 17) alps/5.1.1-2.0501.8507.1.1.ari
 18) rca/1.0.0-2.0501.48090.7.46.ari
 19) atp/1.7.5
 20) PrgEnv-cray/5.1.29
 21) pbs/12.2.401.141761
 22) craype-ivybridge
 23) cray-mpich/7.1.1
 24) packages-archer
 25) anaconda/2.2.0-python2
 26) budgets/1.1
 27) checkScript/1.1
 28) checkQueue/1.0
 29) checkDisk/1.0
 30) bolt/0.6
 31) serialJobs/1.0
 32) nano/2.2.6
 33) leave_time/1.0.0
 34) quickstart/1.0
 35) epcc-tools/2.0

Run the config tool:

cd gamess
./config

You should select cray-xt as the build environment. Ignore the messages about having ACML and PGI compilers available.

Build the DDI Interface

Modify ddi/compddi so that:

MAXCPUS=24
MAXNODES=4920

and:

GMS_XT_COMP = 'cray'

Then:

cd ddi
./compddi | tee compddi.log

Compile and link GAMESS

Move back to the main GAMESS source directory:

cd ..

Modify the comp script to compile using Cray compilers, at line 1189 change to:

   set GMS_XT_COMP = 'cray'

Now you can compile and link:

./compall | tee compall.log
./lked gamess 00 | tee lked.log

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