#!/bin/tcsh
#
# @job_type = parallel
# @class = LONG
# @account_no = TG-MCA01S027
# @node = 16
# @tasks_per_node = 4
# @wall_clock_limit = 120:00:00
# @notification = always
# @notify_user = tec3@utah.edu
# @environment = COPY_ALL
# @output = a1PO5_tmi.$(cluster).$(process).out
# @error  = a1PO5_tmi.$(cluster).$(process).err
# @queue

set echo
cd /N/gpfsbr/tg-tec3/P450/1PO5_tmi/angle

llmachinelist

cat /tmp/machinelist.$LOADL_STEP_ID

#setenv MX_DISABLE_SHMEM 1

set pre = 11
set cur = 12

mpirun -np 64 -machinefile /tmp/machinelist.$LOADL_STEP_ID  \
  ./sander.BigRed -O -i mdin.angle -c restrt.$pre -r restrt.$cur \
     -x traj.$cur -o mdout.$cur -e ener.$cur