#!/bin/csh -f
# hosts.cmd 
# @ environment = ENVIRONMENT=BATCH;MP_INFOLEVEL=1;MP_STDOUTMODE=unordered;MP_SHARED_MEMORY=yes
# @ account_no = WP4NRLDC04253428
# @ job_type = parallel 
# @ network.MPI = css0,not_shared,US 
# @ class = Express
# @ total_tasks = 4
# @ node_usage = not_shared
# @ wall_clock_limit = 0:15:00,0:15:00 
# @ error  = si_111_stress.2.err
# @ output = si_111_stress.2.out
# @ notification = never 
# @ restart = no 
# @ job_name = si111s.2
# @ queue 
# Executable statements 


setenv TB_MODEL nrl_tb_k_sum
setenv SYS parallel_ibm_smp_lapack

set startdir = `pwd`

set files = "tightbind.parms.NRL_TB.Si \
	     tightbind.parms.self_cons.Si_U=2 \
	     positions.111_bulk.1_1_10 \
	     positions.111_surf.1_1_10 \
	     tb.data \
	     k_pt_mesh.data"

setenv EXECUTABLE ./eval_virial.${TB_MODEL}.${SYS}

cd $WORK_DIR

foreach file (`echo $files | sed 's/ [ ]*/ /g'`)
    cp $startdir/$file .
end

rm -f tightbind.parms.NRL_TB
ln -s tightbind.parms.NRL_TB.Si tightbind.parms.NRL_TB

echo "Running evaluation of virial with charge self-consistency"
rm -f tightbind.parms.self_cons
ln -s tightbind.parms.self_cons.Si_U=2 tightbind.parms.self_cons

echo "STARTING TIME "`date` > output.parallel.SC
(echo 2; cat positions.111_bulk.1_1_10 positions.111_surf.1_1_10 ) | \
    poe $startdir/${EXECUTABLE} -labelio yes >> output.parallel.SC
echo "FINISHING TIME "`date` >> output.parallel.SC

cp output.parallel.SC $startdir
echo "Output has been placed in output.parallel.SC"
echo "Run analyze_test.parallel to process results"