#/bin/bash # DO NOT USE environment = COPY_ALL #@ job_type = MPICH #@ class = general #@ step_name = S13 #@ node = 256 #@ tasks_per_node = 28 #@ island_count=1 #@ wall_clock_limit = 08:00:00 #@ job_name = HYA #@ network.MPI = sn_all,not_shared,us #@ initialdir = ./ #@ output = $(job_name)_$(step_name)_$(jobid).$(stepid).out #@ error = $(job_name)_$(step_name)_$(jobid).$(stepid).err #@ notification=always #@ notify_user=andreas.tosstorff@cup.uni-muenchen.de #@ energy_policy_tag = my_energy_tag #@ minimize_time_to_solution = yes #@ queue . /etc/profile . /etc/profile.d/modules.sh module unload mpi.ibm module load mpi.intel exe=/lrz/sys/applications/amber/amber16_impi_gen/bin/pmemd.MPI mpirun -np ${LOADL_TOTAL_TASKS} $exe -O -ng 64 -groupfile remd.groupfile.13