diff --git a/sPuReMD/src/control.c b/sPuReMD/src/control.c
index 1c95233896e093ca9dcadd4f37160562fd5bd705..fd1a8e211ecfc462f5cc387eff6386a69b56ea15 100644
--- a/sPuReMD/src/control.c
+++ b/sPuReMD/src/control.c
@@ -199,6 +199,16 @@ void Read_Control_File( FILE* fp, reax_system *system, control_params* control,
val = atof(tmp[1]);
control->dt = val * 1.e-3; // convert dt from fs to ps!
}
+ else if ( strncmp(tmp[0], "gpus_per_node", MAX_LINE) == 0 )
+ {
+ // skip since not applicable to shared memory code
+ ;
+ }
+ else if ( strncmp(tmp[0], "proc_by_dim", MAX_LINE) == 0 )
+ {
+ // skip since not applicable to shared memory code
+ ;
+ }
else if ( strncmp(tmp[0], "periodic_boundaries", MAX_LINE) == 0 )
{
ival = atoi( tmp[1] );
diff --git a/tools/run_sim.py b/tools/run_sim.py
index cc4480c684ffb662d17633cd3a4cae064c400431..48ff8dc2c48358996da26eda5667dbe79c0559d2 100644
--- a/tools/run_sim.py
+++ b/tools/run_sim.py
@@ -2,7 +2,7 @@
class TestCase():
- def __init__(self, data_set, geo_file, ffield_file, control_file, params={}, result_header_fmt='',
+ def __init__(self, data_set, geo_file, ffield_file, params={}, result_header_fmt='',
result_header='', result_body_fmt='', result_file='results.txt', geo_format='1',
min_step=None, max_step=None):
from re import sub
@@ -10,7 +10,6 @@ class TestCase():
self.__data_set = data_set
self.__geo_file = geo_file
self.__ffield_file = ffield_file
- self.__control_file = control_file
self.__param_names = sorted(params.keys())
self.__params = params
self.__result_header_fmt = result_header_fmt
@@ -19,111 +18,110 @@ class TestCase():
self.__result_file = result_file
self.__control_regexes = { \
'name': lambda l, x: sub(
- r'^(?P<key>simulation_name\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bsimulation_name\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'ensemble_type': lambda l, x: sub(
- r'^(?P<key>ensemble_type\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bensemble_type\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'nsteps': lambda l, x: sub(
- r'^(?P<key>nsteps\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bnsteps\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'dt': lambda l, x: sub(
- r'^(?P<key>dt\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bdt\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'gpus_per_node': lambda l, x: sub(
+ r'(?P<key>\bgpus_per_node\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'proc_by_dim': lambda l, x: sub(
+ r'(?P<key>\bproc_by_dim\b\s+)\S+\s+\S+\s+\S+(?P<comment>.*)',
+ r'\g<key>{0} {1} {2}\g<comment>'.format(*(x.split(':'))), l), \
'periodic_boundaries': lambda l, x: sub(
- r'^(?P<key>periodic_boundaries\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bperiodic_boundaries\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'reposition_atoms': lambda l, x: sub(
- r'^(?P<key>reposition_atoms\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\breposition_atoms\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'remove_CoM_vel': lambda l, x: sub(
- r'^(?P<key>remove_CoM_vel\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bremove_CoM_vel\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'reneighbor': lambda l, x: sub(
- r'^(?P<key>reneighbor\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\breneighbor\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'update_energy_freq': lambda l, x: sub(
- r'^(?P<key>update_energy_freq\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bupdate_energy_freq\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'tabulate_long_range': lambda l, x: sub(
- r'^(?P<key>tabulate_long_range\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\btabulate_long_range\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'vlist_buffer': lambda l, x: sub(
- r'^(?P<key>vlist_buffer\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bvlist_buffer\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'nbrhood_cutoff': lambda l, x: sub(
- r'^(?P<key>nbrhood_cutoff\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bnbrhood_cutoff\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'hbond_cutoff': lambda l, x: sub(
- r'^(?P<key>hbond_cutoff\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bhbond_cutoff\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'thb_cutoff': lambda l, x: sub(
- r'^(?P<key>thb_cutoff\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bthb_cutoff\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'bond_graph_cutoff': lambda l, x: sub(
- r'^(?P<key>bond_graph_cutoff\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bbond_graph_cutoff\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'charge_method': lambda l, x: sub(
- r'^(?P<key>charge_method\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcharge_method\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_q_net': lambda l, x: sub(
- r'^(?P<key>cm_q_net\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_q_net\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_type': lambda l, x: sub(
- r'^(?P<key>cm_solver_type\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_type\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_max_iters': lambda l, x: sub(
- r'^(?P<key>cm_solver_max_iters\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_max_iters\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_restart': lambda l, x: sub(
- r'^(?P<key>cm_solver_restart\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_restart\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_q_err': lambda l, x: sub(
- r'^(?P<key>cm_solver_q_err\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_q_err\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_domain_sparsity': lambda l, x: sub(
- r'^(?P<key>cm_domain_sparsity\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_domain_sparsity\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_init_guess_extrap1': lambda l, x: sub(
- r'^(?P<key>cm_init_guess_extrap1\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_init_guess_extrap1\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_init_guess_extrap2': lambda l, x: sub(
- r'^(?P<key>cm_init_guess_extrap2\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_init_guess_extrap2\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_pre_comp_type': lambda l, x: sub(
- r'^(?P<key>cm_solver_pre_comp_type\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_pre_comp_type\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_pre_comp_droptol': lambda l, x: sub(
- r'^(?P<key>cm_solver_pre_comp_droptol\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_pre_comp_droptol\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_pre_comp_refactor': lambda l, x: sub(
- r'^(?P<key>cm_solver_pre_comp_refactor\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_pre_comp_refactor\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_pre_comp_sweeps': lambda l, x: sub(
- r'^(?P<key>cm_solver_pre_comp_sweeps\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_pre_comp_sweeps\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_pre_comp_sai_thres': lambda l, x: sub(
- r'^(?P<key>cm_solver_pre_comp_sai_thres\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_pre_comp_sai_thres\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_pre_app_type': lambda l, x: sub(
- r'^(?P<key>cm_solver_pre_app_type\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_pre_app_type\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'cm_solver_pre_app_jacobi_iters': lambda l, x: sub(
- r'^(?P<key>cm_solver_pre_app_jacobi_iters\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcm_solver_pre_app_jacobi_iters\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'geo_format': lambda l, x: sub(
- r'^(?P<key>geo_format\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bgeo_format\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'temp_init': lambda l, x: sub(
- r'^(?P<key>temp_init\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\btemp_init\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'temp_final': lambda l, x: sub(
- r'^(?P<key>temp_final\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\btemp_final\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
't_mass': lambda l, x: sub(
- r'^(?P<key>t_mass\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bt_mass\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
't_mode': lambda l, x: sub(
- r'^(?P<key>t_mode\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bt_mode\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
't_rate': lambda l, x: sub(
- r'^(?P<key>t_rate\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bt_rate\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
't_freq': lambda l, x: sub(
- r'^(?P<key>t_freq\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bt_freq\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'pressure': lambda l, x: sub(
- r'^(?P<key>pressure\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bpressure\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'p_mass': lambda l, x: sub(
- r'^(?P<key>p_mass\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bp_mass\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'pt_mass': lambda l, x: sub(
- r'^(?P<key>pt_mass\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bpt_mass\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'compress': lambda l, x: sub(
- r'^(?P<key>compress\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bcompress\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
'press_mode': lambda l, x: sub(
- r'^(?P<key>press_mode\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ r'(?P<key>\bpress_mode\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
}
self.__params['geo_format'] = geo_format
self.__min_step = min_step
self.__max_step = max_step
def _create_control_file(self, param, new_control_file):
- # read in template control file
-# try:
-# with open(self.__control_file, 'r') as fp:
-# lines = fp.read()
-# except Exception as e:
-# print("ERROR: Coult not read template control file!")
-# raise e
-
# inline template control file
lines = """\
simulation_name water_6540_notab_qeq ! output files will carry this name + their specific extension
ensemble_type 0 ! 0: NVE, 1: Berendsen NVT, 2: nose-Hoover NVT, 3: semi-isotropic NPT, 4: isotropic NPT, 5: anisotropic NPT
nsteps 100 ! number of simulation steps
dt 0.25 ! time step in fs
+proc_by_dim 1 1 1 ! distribution of processors by dimensions
+gpus_per_node 1 ! GPUs per node
periodic_boundaries 1 ! 0: no periodic boundaries, 1: periodic boundaries
reposition_atoms 0 ! 0: just fit to periodic boundaries, 1: CoM to the center of box, 3: CoM to the origin
@@ -206,19 +204,60 @@ restart_freq 0 ! 0: do not output any restart f
with open(new_control_file, 'w') as fp:
fp.write(lines)
- def run(self, binary, process_results=False):
- from itertools import product
- from os import environ, path, remove, rmdir
- from subprocess import Popen, PIPE
- from tempfile import mkdtemp
- from time import time
+ def _create_md_cmd(self, binary, control_file, run_type, mpi_cmd, param_dict, env):
+ from operator import mul
+ from functools import reduce
+ from sys import exit
- env = dict(environ)
- temp_dir = mkdtemp()
+ if run_type == 'openmp':
+ env['OMP_NUM_THREADS'] = param_dict['threads']
- # create Cartesian product of all supplied sets of parameter values
- for p in product(*[self.__params[k] for k in self.__param_names]):
- param_dict = dict((k, v) for (k, v) in zip(self.__param_names, p))
+ if run_type == 'serial' or run_type == 'openmp':
+ cmd_args = binary.split() + [
+ self.__geo_file,
+ self.__ffield_file,
+ control_file,
+ ]
+ # add MPI execution command and arguments to subprocess argument list
+ elif run_type == 'mpi' or run_type == 'mpi+gpu':
+ if mpi_cmd[0] == 'mpirun':
+ cmd_args = [
+ 'mpirun',
+ '-np',
+ # total number of MPI processes
+ str(reduce(mul,
+ map(int, param_dict['proc_by_dim'].split(':')), 1)),
+ ] + binary.split() + [
+ self.__geo_file,
+ self.__ffield_file,
+ control_file,
+ ]
+ elif mpi_cmd[0] == 'srun':
+ # slurm scheduler wraps MPI commands (e.g., NERSC)
+ cmd_args = [
+ 'srun',
+ '-N',
+ # number of nodes
+ mpi_cmd[1],
+ '-n',
+ # number of tasks
+ mpi_cmd[2],
+ '-c',
+ # number of cores per task
+ mpi_cmd[3],
+ ] + binary.split() + [
+ self.__geo_file,
+ self.__ffield_file,
+ control_file,
+ ]
+ else:
+ print("[ERROR] Invalid MPI application type ({0}). Terminating...".format(mpi_cmd[0]))
+ exit(-1)
+
+ return cmd_args, env
+
+ def _create_output_file_base(self, run_type, param_dict):
+ if run_type == 'serial' or run_type == 'openmp':
param_dict['name'] = path.basename(self.__geo_file).split('.')[0] \
+ '_cm' + param_dict['charge_method'] \
+ '_s' + param_dict['nsteps'] \
@@ -233,17 +272,46 @@ restart_freq 0 ! 0: do not output any restart f
+ '_pa' + param_dict['cm_solver_pre_app_type'] \
+ '_paji' + param_dict['cm_solver_pre_app_jacobi_iters'] \
+ '_t' + param_dict['threads']
+ elif run_type == 'mpi' or run_type == 'mpi+gpu':
+ param_dict['name'] = path.basename(self.__geo_file).split('.')[0] \
+ + '_cm' + param_dict['charge_method'] \
+ + '_s' + param_dict['nsteps'] \
+ + '_proc' + param_dict['proc_by_dim'].replace(':', '_') \
+ + '_ren' + param_dict['reneighbor'] \
+ + '_skind' + param_dict['vlist_buffer'] \
+ + '_q' + param_dict['cm_solver_type'] \
+ + '_qtol' + param_dict['cm_solver_q_err'] \
+ + '_qds' + param_dict['cm_domain_sparsity'] \
+ + '_pc' + param_dict['cm_solver_pre_comp_type'] \
+ + '_pcr' + param_dict['cm_solver_pre_comp_refactor'] \
+ + '_pctol' + param_dict['cm_solver_pre_comp_droptol'] \
+ + '_pcs' + param_dict['cm_solver_pre_comp_sweeps'] \
+ + '_pcsai' + param_dict['cm_solver_pre_comp_sai_thres'] \
+ + '_pa' + param_dict['cm_solver_pre_app_type'] \
+ + '_paji'+ str(param_dict['cm_solver_pre_app_jacobi_iters'])
- temp_file = path.join(temp_dir, path.basename(self.__control_file))
- self._create_control_file(param_dict, temp_file)
+ return param_dict
- env['OMP_NUM_THREADS'] = param_dict['threads']
+ def run_md(self, binary, run_type, mpi_cmd):
+ from itertools import product
+ from os import environ, path, remove, rmdir
+ from subprocess import Popen, PIPE
+ from tempfile import mkdtemp
+ from time import time
- cmd_args = binary.split()
- cmd_args.append(self.__geo_file)
- cmd_args.append(self.__ffield_file)
- cmd_args.append("")
- cmd_args[-1] = temp_file
+ env = dict(environ)
+ temp_dir = mkdtemp(dir=getcwd())
+
+ # create Cartesian product of all supplied sets of parameter values
+ for p in product(*[self.__params[k] for k in self.__param_names]):
+ param_dict = dict((k, v) for (k, v) in zip(self.__param_names, p))
+ param_dict = self._create_output_file_base(run_type, param_dict)
+
+ temp_file = path.join(temp_dir, 'control')
+ self._create_control_file(param_dict, temp_file)
+
+ cmd_args, env = self._create_md_cmd(binary, temp_file, run_type,
+ mpi_cmd, param_dict, env)
start = time()
proc_handle = Popen(cmd_args, stdout=PIPE, stderr=PIPE, env=env, universal_newlines=True)
@@ -323,7 +391,7 @@ restart_freq 0 ! 0: do not output any restart f
log_file, int(param['nsteps']), max(line_cnt - 3, 0)))
fout.flush()
- def parse_results(self):
+ def parse_results(self, run_type):
from itertools import product
from os import path
@@ -339,24 +407,11 @@ restart_freq 0 ! 0: do not output any restart f
# create Cartesian product of all supplied sets of parameter values
for p in product(*[self.__params[k] for k in self.__param_names]):
param_dict = dict((k, v) for (k, v) in zip(self.__param_names, p))
- param_dict['name'] = path.basename(self.__geo_file).split('.')[0] \
- + '_cm' + param_dict['charge_method'] \
- + '_s' + param_dict['nsteps'] \
- + '_q' + param_dict['cm_solver_type'] \
- + '_qtol' + param_dict['cm_solver_q_err'] \
- + '_qds' + param_dict['cm_domain_sparsity'] \
- + '_pc' + param_dict['cm_solver_pre_comp_type'] \
- + '_pcr' + param_dict['cm_solver_pre_comp_refactor'] \
- + '_pctol' + param_dict['cm_solver_pre_comp_droptol'] \
- + '_pcs' + param_dict['cm_solver_pre_comp_sweeps'] \
- + '_pcsai' + param_dict['cm_solver_pre_comp_sai_thres'] \
- + '_pa' + param_dict['cm_solver_pre_app_type'] \
- + '_paji' + param_dict['cm_solver_pre_app_jacobi_iters'] \
- + '_t' + param_dict['threads']
+ param_dict = self._create_output_file_base(run_type, param_dict)
self._process_result(fout, param_dict, self.__min_step, self.__max_step)
- def _build_slurm_script(self, binary, param_values):
+ def _build_slurm_script(self, binary, run_type, mpi_cmd, param_values):
from os import path
# remove executable and back up two directory levels
@@ -383,11 +438,14 @@ python3 {0}/tools/run_sim.py run_md \\
for (k, v) in zip(self.__param_names, param_values):
job_script += "\n -p {0} {1} \\".format(k, v)
- job_script += "\n {0}".format(self.__data_set)
+ if run_type == 'mpi' or run_type == 'mpi+gpu':
+ job_script += "\n -m {0} \\".format(':'.join(mpi_cmd))
+
+ job_script += "\n {0} {1}".format(run_type, self.__data_set)
return job_script
- def _build_pbs_script(self, binary, param_values):
+ def _build_pbs_script(self, binary, run_type, mpi_cmd, param_values):
from os import path
# remove executable and back up two directory levels
@@ -410,22 +468,25 @@ python3 {0}/tools/run_sim.py run_md \\
for (k, v) in zip(self.__param_names, param_values):
job_script += "\n -p {0} {1} \\".format(k, v)
- job_script += "\n {0}".format(self.__data_set)
+ if run_type == 'mpi' or run_type == 'mpi+gpu':
+ job_script += "\n -m {0} \\".format(':'.join(mpi_cmd))
+
+ job_script += "\n {0} {1}".format(run_type, self.__data_set)
return job_script
- def submit_jobs(self, binary, job_script_type):
+ def submit_jobs(self, binary, run_type, job_script_type, mpi_cmd):
from itertools import product
from subprocess import Popen, PIPE
for p in product(*[self.__params[k] for k in self.__param_names]):
if job_script_type == 'slurm':
- job_script = self._build_slurm_script(binary, p)
+ job_script = self._build_slurm_script(binary, run_type, mpi_cmd, p)
cmd_args = ['sbatch']
if job_script_type == 'pbs':
- job_script = self._build_pbs_script(binary, p)
+ job_script = self._build_pbs_script(binary, run_type, mpi_cmd, p)
cmd_args = ['qsub']
@@ -455,19 +516,26 @@ if __name__ == '__main__':
'zno_6912', \
]
JOB_TYPES = ['pbs', 'slurm']
+ RUN_TYPES = ['serial', 'openmp', 'mpi', 'mpi+gpu']
parser = argparse.ArgumentParser(description='Molecular dynamics simulation tools used with specified data sets.')
- subparsers = parser.add_subparsers(help="Actions types.")
+ subparsers = parser.add_subparsers(help="Actions.")
run_md_parser = subparsers.add_parser("run_md")
parse_results_parser = subparsers.add_parser("parse_results")
submit_jobs_parser = subparsers.add_parser("submit_jobs")
run_md_parser.add_argument('-b', '--binary', metavar='binary', default=None, nargs=1,
- help='Binary file to run.')
+ help='Binary file used for running the MD simulation(s).')
run_md_parser.add_argument('-p', '--params', metavar='params', action='append', default=None, nargs=2,
- help='Paramater name and value pairs for the simulation, with multiple values comma delimited.')
+ help='Paramater name and value pairs for the simulation as defined in the control file.'
+ + ' Multiple values for a parameter can be specified using commas, and each'
+ + ' value will constitute a separate MD simulation.')
+ run_md_parser.add_argument('-m', '--mpi_cmd', metavar='mpi_cmd', default=['mpirun'], nargs=1,
+ help='MPI command type and arguments. Examples: \'mpirun\', \'srun:1:32:1\'.')
+ run_md_parser.add_argument('run_type', nargs=1,
+ choices=RUN_TYPES, help='Run type for the MD simulation(s).')
run_md_parser.add_argument('data_sets', nargs='+',
- choices=DATA_SETS, help='Data sets for which to run simulations.')
+ choices=DATA_SETS, help='Data set(s) used for the MD simulation(s).')
run_md_parser.set_defaults(func=run_md)
parse_results_parser.add_argument('-f', '--out_file', metavar='out_file', default=None, nargs=1,
@@ -478,29 +546,36 @@ if __name__ == '__main__':
help='Minimum simulation step to begin aggregating results.')
parse_results_parser.add_argument('-x', '--max_step', metavar='max_step', default=None, nargs=1,
help='Maxiumum simulation step for aggregating results.')
+ parse_results_parser.add_argument('run_type', nargs=1,
+ choices=RUN_TYPES, help='Run type for the MD simulation(s).')
parse_results_parser.add_argument('data_sets', nargs='+',
- choices=DATA_SETS, help='Data sets for which to parse results.')
+ choices=DATA_SETS, help='Data set(s) for which to parse MD simulation results.')
parse_results_parser.set_defaults(func=parse_results)
submit_jobs_parser.add_argument('-b', '--binary', metavar='binary', default=None, nargs=1,
help='Binary file to run.')
submit_jobs_parser.add_argument('-p', '--params', metavar='params', action='append', default=None, nargs=2,
help='Paramater name and value pairs for the simulation, with multiple values comma delimited.')
+ submit_jobs_parser.add_argument('-m', '--mpi_cmd', metavar='mpi_cmd', default=['mpirun'], nargs=1,
+ help='MPI command type and arguments. Examples: \'mpirun\', \'srun:1:32:1\'.')
submit_jobs_parser.add_argument('job_script_type', nargs=1,
choices=JOB_TYPES, help='Type of job script.')
+ submit_jobs_parser.add_argument('run_type', nargs=1,
+ choices=RUN_TYPES, help='Run type for the MD simulation(s).')
submit_jobs_parser.add_argument('data_sets', nargs='+',
- choices=DATA_SETS, help='Data sets for which to run simulations.')
+ choices=DATA_SETS, help='Data set(s) for which to run MD simulation(s).')
submit_jobs_parser.set_defaults(func=submit_jobs)
return parser
def setup_defaults(base_dir):
- control_dir = path.join(base_dir, 'environ')
data_dir = path.join(base_dir, 'data/benchmarks')
control_params_dict = {
'ensemble_type': ['0'],
'nsteps': ['20'],
'dt': ['0.25'],
+ 'gpus_per_node': ['1'],
+ 'proc_by_dim': ['1:1:1'],
'periodic_boundaries': ['1'],
'reposition_atoms': ['0'],
'remove_CoM_vel': ['500'],
@@ -542,9 +617,9 @@ if __name__ == '__main__':
'compress': ['0.008134'],
'press_mode': ['0'],
}
- return control_dir, data_dir, control_params_dict
+ return data_dir, control_params_dict
- def setup_test_cases(data_sets, data_dir, control_dir, control_params, header_fmt_str=None,
+ def setup_test_cases(data_sets, data_dir, control_params, header_fmt_str=None,
header_str=None, body_fmt_str=None, result_file='result.txt', min_step=None, max_step=None):
test_cases = []
@@ -553,7 +628,6 @@ if __name__ == '__main__':
TestCase('water_6540',
path.join(data_dir, 'water/water_6540.pdb'),
path.join(data_dir, 'water/ffield_acks2.water'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['1'], result_file=result_file,
@@ -562,7 +636,6 @@ if __name__ == '__main__':
test_cases.append('water_78480',
TestCase(path.join(data_dir, 'water/water_78480.geo'),
path.join(data_dir, 'water/ffield_acks2.water'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['0'], result_file=result_file,
@@ -572,7 +645,6 @@ if __name__ == '__main__':
TestCase('water_327000',
path.join(data_dir, 'water/water_327000.geo'),
path.join(data_dir, 'water/ffield_acks2.water'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['0'], result_file=result_file,
@@ -582,7 +654,6 @@ if __name__ == '__main__':
TestCase('bilayer_56800',
path.join(data_dir, 'bilayer/bilayer_56800.pdb'),
path.join(data_dir, 'bilayer/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['1'], result_file=result_file,
@@ -592,7 +663,6 @@ if __name__ == '__main__':
TestCase('bilayer_340800',
path.join(data_dir, 'bilayer/bilayer_340800.geo'),
path.join(data_dir, 'bilayer/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['0'], result_file=result_file,
@@ -602,7 +672,6 @@ if __name__ == '__main__':
TestCase('dna_19733',
path.join(data_dir, 'dna/dna_19733.pdb'),
path.join(data_dir, 'dna/ffield-dna'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['1'], result_file=result_file,
@@ -612,7 +681,6 @@ if __name__ == '__main__':
TestCase('silica_6000',
path.join(data_dir, 'silica/silica_6000.pdb'),
path.join(data_dir, 'silica/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['1'], result_file=result_file,
@@ -622,7 +690,6 @@ if __name__ == '__main__':
TestCase('silica_72000',
path.join(data_dir, 'silica/silica_72000.geo'),
path.join(data_dir, 'silica/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['0'], result_file=result_file,
@@ -632,7 +699,6 @@ if __name__ == '__main__':
TestCase('silica_300000',
path.join(data_dir, 'silica/silica_300000.geo'),
path.join(data_dir, 'silica/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['0'], result_file=result_file,
@@ -642,7 +708,6 @@ if __name__ == '__main__':
TestCase('petn_48256',
path.join(data_dir, 'petn/petn_48256.pdb'),
path.join(data_dir, 'petn/ffield.petn'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['1'], result_file=result_file,
@@ -652,7 +717,6 @@ if __name__ == '__main__':
TestCase('zno_6912',
path.join(data_dir, 'metal/zno_6912.pdb'),
path.join(data_dir, 'metal/ffield.zno'),
- path.join(control_dir, 'param.gpu.water'),
params=control_params, result_header_fmt=header_fmt_str,
result_header = header_str, result_body_fmt=body_fmt_str,
geo_format=['1'], result_file=result_file,
@@ -665,10 +729,16 @@ if __name__ == '__main__':
binary = args.binary[0]
# remove executable and back up two directory levels
base_dir = path.dirname(path.dirname(path.dirname(path.abspath(binary))))
- control_dir, data_dir, control_params_dict = setup_defaults(base_dir)
else:
base_dir = getcwd()
- binary = path.join(base_dir, 'sPuReMD/bin/spuremd')
+ if args.run_type[0] == 'serial' or args.run_type[0] == 'openmp':
+ binary = path.join(base_dir, 'sPuReMD/bin/spuremd')
+ elif args.run_type[0] == 'mpi':
+ binary = path.join(base_dir, 'PuReMD/bin/puremd')
+ elif args.run_type[0] == 'mpi+gpu':
+ binary = path.join(base_dir, 'PG-PuReMD/bin/pg-puremd')
+
+ data_dir, control_params_dict = setup_defaults(base_dir)
# overwrite default control file parameter values if supplied via command line args
if args.params:
@@ -679,10 +749,10 @@ if __name__ == '__main__':
print("ERROR: Invalid parameter {0}. Terminating...".format(param[0]))
exit(-1)
- test_cases = setup_test_cases(args.data_sets, data_dir, control_dir, control_params_dict)
+ test_cases = setup_test_cases(args.data_sets, data_dir, control_params_dict)
for test in test_cases:
- test.run(binary)
+ test.run_md(binary, args.run_type[0], args.mpi_cmd[0].split(':'))
def parse_results(args):
header_fmt_str = '{:15}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:10}|{:10}|{:10}|{:10}|{:10}|{:3}|{:10}\n'
@@ -691,7 +761,7 @@ if __name__ == '__main__':
body_fmt_str = '{:15} {:5} {:5} {:5} {:5} {:5} {:5} {:5} {:5} {:5} {:5} {:5} {:10.3f} {:10.3f} {:10.3f} {:10.3f} {:10.3f} {:3} {:10.3f}\n'
base_dir = getcwd()
- control_dir, data_dir, control_params_dict = setup_defaults(base_dir)
+ data_dir, control_params_dict = setup_defaults(base_dir)
if args.out_file:
result_file = args.out_file[0]
@@ -708,22 +778,28 @@ if __name__ == '__main__':
else:
max_step = None
- test_cases = setup_test_cases(args.data_sets, data_dir, control_dir, control_params_dict,
+ test_cases = setup_test_cases(args.data_sets, data_dir, control_params_dict,
header_fmt_str=header_fmt_str, header_str=header_str, body_fmt_str=body_fmt_str,
result_file=result_file, min_step=min_step, max_step=max_step)
for test in test_cases:
- test.parse_results()
+ test.parse_results(args.run_type[0])
def submit_jobs(args):
if args.binary:
binary = args.binary[0]
# remove executable and back up two directory levels
base_dir = path.dirname(path.dirname(path.dirname(path.abspath(binary))))
- control_dir, data_dir, control_params_dict = setup_defaults(base_dir)
else:
base_dir = getcwd()
- binary = path.join(base_dir, 'sPuReMD/bin/spuremd')
+ if args.run_type[0] == 'serial' or args.run_type[0] == 'openmp':
+ binary = path.join(base_dir, 'sPuReMD/bin/spuremd')
+ elif args.run_type[0] == 'mpi':
+ binary = path.join(base_dir, 'PuReMD/bin/puremd')
+ elif args.run_type[0] == 'mpi+gpu':
+ binary = path.join(base_dir, 'PG-PuReMD/bin/pg-puremd')
+
+ data_dir, control_params_dict = setup_defaults(base_dir)
# overwrite default control file parameter values if supplied via command line args
if args.params:
@@ -734,10 +810,11 @@ if __name__ == '__main__':
print("ERROR: Invalid parameter {0}. Terminating...".format(param[0]))
exit(-1)
- test_cases = setup_test_cases(args.data_sets, data_dir, control_dir, control_params_dict)
+ test_cases = setup_test_cases(args.data_sets, data_dir, control_params_dict)
for test in test_cases:
- test.submit_jobs(binary, args.job_script_type[0])
+ test.submit_jobs(binary, args.run_type[0], args.job_script_type[0],
+ args.mpi_cmd[0].split(':'))
parser = setup_parser()
args = parser.parse_args()