diff --git a/PuReMD/src/control.c b/PuReMD/src/control.c
index da48b72b14c53edf4d1b310c486d7095305fbbfe..afc4bd49d9b0996e53c05c8402c47651529195e4 100644
--- a/PuReMD/src/control.c
+++ b/PuReMD/src/control.c
@@ -151,6 +151,11 @@ char Read_Control_File( char *control_file, 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 MPI code
+ ;
+ }
else if ( strcmp(tmp[0], "proc_by_dim") == 0 )
{
if ( c < 4 )
@@ -169,6 +174,11 @@ char Read_Control_File( char *control_file, control_params* control,
control->nprocs = control->procs_by_dim[0] * control->procs_by_dim[1] *
control->procs_by_dim[2];
}
+ else if ( strncmp(tmp[0], "periodic_boundaries", MAX_LINE) == 0 )
+ {
+ // skip since not applicable to MPI code
+ ;
+ }
//else if( strcmp(tmp[0], "restart") == 0 ) {
// ival = atoi(tmp[1]);
// control->restart = ival;
@@ -444,6 +454,11 @@ char Read_Control_File( char *control_file, control_params* control,
ival = atoi(tmp[1]);
out_control->traj_compress = ival;
}
+ else if ( strncmp(tmp[0], "traj_format", MAX_LINE) == 0 )
+ {
+ // skip since not applicable to MPI code
+ ;
+ }
else if ( strcmp(tmp[0], "traj_method") == 0 )
{
ival = atoi(tmp[1]);
@@ -478,6 +493,21 @@ char Read_Control_File( char *control_file, control_params* control,
ival = atoi(tmp[1]);
out_control->angle_info = ival;
}
+ else if ( strncmp(tmp[0], "test_forces", MAX_LINE) == 0 )
+ {
+ // skip since not applicable to MPI code
+ ;
+ }
+ else if ( strncmp(tmp[0], "molec_anal", MAX_LINE) == 0 )
+ {
+ // skip since not applicable to MPI code
+ ;
+ }
+ else if ( strncmp(tmp[0], "freq_molec_anal", MAX_LINE) == 0 )
+ {
+ // skip since not applicable to MPI code
+ ;
+ }
else if ( strcmp(tmp[0], "molecular_analysis") == 0 )
{
ival = atoi(tmp[1]);
diff --git a/tools/run_sim.py b/tools/run_sim.py
index 5496c1f614ae978cbb3be6457908bbcd81a2125b..43f4ea2dde476baa09cb2083f19ff272528a8fb2 100644
--- a/tools/run_sim.py
+++ b/tools/run_sim.py
@@ -1,112 +1,272 @@
#!/usr/bin/env python3
-import argparse
-from fileinput import input
-from itertools import product
-from re import sub
-from subprocess import Popen, PIPE
-from os import getcwd, environ, path, remove, rename, rmdir
-from sys import exit
-from tempfile import mkdtemp
-from time import time
-
class TestCase():
- def __init__(self, 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
+
+ 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
self.__result_header = result_header
self.__result_body_fmt = result_body_fmt
self.__result_file = result_file
- self.__control_res = { \
+ 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>\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>\bperiodic_boundaries\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'reposition_atoms': lambda l, x: sub(
+ 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>\bremove_CoM_vel\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'reneighbor': lambda l, x: sub(
+ r'(?P<key>\breneighbor\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'energy_update_freq': lambda l, x: sub(
+ r'(?P<key>\benergy_update_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>\bvlist_buffer\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'nbrhood_cutoff': lambda l, x: sub(
+ 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>\bhbond_cutoff\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'thb_cutoff': lambda l, x: sub(
+ 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>\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>\btemp_init\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'temp_final': lambda l, x: sub(
+ 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>\bt_mass\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 't_mode': lambda l, x: sub(
+ 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>\bt_rate\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 't_freq': lambda l, x: sub(
+ 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>\bpressure\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'p_mass': lambda l, x: sub(
+ 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>\bpt_mass\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'compress': lambda l, x: sub(
+ 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>\bpress_mode\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'write_freq': lambda l, x: sub(
+ r'(?P<key>\bwrite_freq\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'traj_compress': lambda l, x: sub(
+ r'(?P<key>\btraj_compress\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'traj_format': lambda l, x: sub(
+ r'(?P<key>\btraj_format\b\s+)\S+(?P<comment>.*)', r'\g<key>%s\g<comment>' % x, l), \
+ 'traj_title': lambda l, x: sub(
+ r'(?P<key>\btraj_title\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 _setup(self, param, temp_file):
- fp = open(self.__control_file, 'r')
- lines = fp.read()
- fp.close()
- for k in self.__control_res.keys():
+ def _create_control_file(self, param, new_control_file):
+ # 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
+remove_CoM_vel 500 ! remove the translational and rotational vel around the center of mass at every 'this many' steps
+reneighbor 1 ! frequency to recompute Verlet lists
+restrict_bonds 0 ! enforce the bonds given in CONECT lines of pdb file for this many steps
+energy_update_freq 1
+tabulate_long_range 0 ! denotes the granularity of long range tabulation, 0 means no tabulation
+
+vlist_buffer 0.0 ! skim distance on top of non-bonded interaction cutoff (Angstroms)
+nbrhood_cutoff 5.0 ! cutoff distance for bond interaction (Angstroms)
+hbond_cutoff 7.5 ! cutoff distance for hydrogen bond interactions (Angstroms)
+thb_cutoff 0.001 ! cutoff value for three body interactions (Angstroms)
+bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs (Angstroms)
+
+charge_method 0 ! charge method: 0 = QEq, 1 = EEM, 2 = ACKS2
+cm_q_net 0.0 ! net system charge
+cm_solver_type 0 ! iterative linear solver for charge method: 0 = GMRES(k), 1 = GMRES_H(k), 2 = CG, 3 = SDM
+cm_solver_max_iters 20 ! max solver iterations
+cm_solver_restart 100 ! inner iterations of before restarting (GMRES(k)/GMRES_H(k))
+cm_solver_q_err 1e-6 ! relative residual norm threshold used in solver
+cm_domain_sparsity 1.0 ! scalar for scaling cut-off distance, used to sparsify charge matrix (between 0.0 and 1.0)
+cm_init_guess_extrap1 3 ! order of spline extrapolation for initial guess (s)
+cm_init_guess_extrap2 2 ! order of spline extrapolation for initial guess (t)
+cm_solver_pre_comp_type 1 ! method used to compute preconditioner, if applicable
+cm_solver_pre_comp_refactor 1000 ! number of steps before recomputing preconditioner
+cm_solver_pre_comp_droptol 0.0 ! threshold tolerance for dropping values in preconditioner computation (ICHOLT/ILUT/FG-ILUT)
+cm_solver_pre_comp_sweeps 3 ! number of sweeps used to compute preconditioner (FG-ILUT)
+cm_solver_pre_comp_sai_thres 0.1 ! ratio of charge matrix NNZ's used to compute preconditioner (SAI)
+cm_solver_pre_app_type 1 ! method used to apply preconditioner (ICHOLT/ILUT/FG-ILUT)
+cm_solver_pre_app_jacobi_iters 50 ! num. Jacobi iterations used for applying precondition (ICHOLT/ILUT/FG-ILUT)
+
+temp_init 0.0 ! desired initial temperature of the simulated system
+temp_final 300.0 ! desired final temperature of the simulated system
+t_mass 0.16666 ! 0.16666 for Nose-Hoover nvt ! 100.0 for npt! in fs, thermal inertia parameter
+t_mode 0 ! 0: T-coupling only, 1: step-wise, 2: constant slope
+t_rate -100.0 ! in K
+t_freq 4.0 ! in ps
+
+pressure 0.000101325 ! desired pressure of the simulated system in GPa, 1atm = 0.000101325 GPa
+p_mass 5000.00 ! in fs, pressure inertia parameter
+compress 0.008134 ! in ps^2 * A / amu ( 4.5X10^(-5) bar^(-1) )
+press_mode 0 ! 0: internal + external pressure, 1: ext only, 2: int only
+
+geo_format 1 ! 0: custom, 1: pdb, 2: bgf
+write_freq 0 ! write trajectory after so many steps
+traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output
+traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb
+traj_title WATER_NVE ! (no white spaces)
+atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
+atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file
+atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
+bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
+angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file
+test_forces 0 ! 0: normal run, 1: at every timestep print each force type into a different file
+
+molec_anal 0 ! 1: outputs newly formed molecules as the simulation progresses
+freq_molec_anal 0 ! perform molecular analysis at every 'this many' timesteps
+dipole_anal 0 ! 1: calculate a electric dipole moment of the system
+freq_dipole_anal 1 ! calculate electric dipole moment at every 'this many' steps
+diffusion_coef 0 ! 1: calculate diffusion coefficient of the system
+freq_diffusion_coef 1 ! calculate diffusion coefficient at every 'this many' steps
+restrict_type 2 ! -1: all types of atoms, 0 and up: only this type of atoms
+
+restart_format 1 ! 0: restarts in ASCII 1: restarts in binary
+restart_freq 0 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps\
+"""
+
+ # substitute key-value pairs in the text of the control file
+ # using a dict of regexes (used to match and substitute
+ # specific key-value pairs)
+ for k in self.__control_regexes.keys():
try:
- lines = self.__control_res[k](lines, param[k])
+ lines = self.__control_regexes[k](lines, param[k])
except KeyError:
+ # if key missing from regex dict, skip for now
pass
- fp_temp = open(temp_file, 'w')
- fp_temp.write(lines)
- fp_temp.close()
-
- def run(self, binary, process_results=False):
- args = binary.split()
- args.append(self.__geo_file)
- args.append( self.__ffield_file)
- args.append("")
- env = dict(environ)
- write_header = True
- if path.exists(self.__result_file):
- write_header = False
- fout = open(self.__result_file, 'a')
- if write_header:
- fout.write(self.__result_header_fmt.format(*self.__result_header))
- fout.flush()
+ # write out new control file text using supplied file name
+ with open(new_control_file, 'w') as fp:
+ fp.write(lines)
- temp_dir = mkdtemp()
- temp_file = path.join(temp_dir, path.basename(self.__control_file))
+ 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
- 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] \
+ if run_type == 'openmp':
+ env['OMP_NUM_THREADS'] = param_dict['threads']
+
+ 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':
+ name = path.basename(self.__geo_file).split('.')[0] \
+ '_cm' + param_dict['charge_method'] \
+ '_s' + param_dict['nsteps'] \
+ '_q' + param_dict['cm_solver_type'] \
@@ -120,30 +280,65 @@ class TestCase():
+ '_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':
+ 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'])
+ else:
+ name = 'default_sim'
- if not process_results:
- self._setup(param_dict, temp_file)
-
- env['OMP_NUM_THREADS'] = param_dict['threads']
- start = time()
- args[-1] = temp_file
- proc_handle = Popen(args, stdout=PIPE, stderr=PIPE, env=env, universal_newlines=True)
- stdout, stderr = proc_handle.communicate()
- stop = time()
- if proc_handle.returncode < 0:
- print("WARNING: process terminated with code {0}".format(proc_handle.returncode))
- else:
- print('stdout:')
- print(stdout)
- print('stderr:')
- print(stderr)
+ return name
- else:
- self._process_result(fout, param_dict, self.__min_step, self.__max_step)
+ 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
+
+ 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['name'] = self._create_output_file_base(run_type, param_dict)
+ if not param_dict['traj_title']:
+ param_dict['traj_title'] = param_dict['name'] + '.trj'
+
+ 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)
+ stdout, stderr = proc_handle.communicate()
+ stop = time()
+
+ if proc_handle.returncode < 0:
+ print("WARNING: process terminated with code {0}".format(proc_handle.returncode))
+
+ print('stdout:\n{0}'.format(stdout), end='')
+ print('stderr:\n{0}'.format(stderr), end='')
+
+ if path.exists(temp_file):
+ remove(temp_file)
- fout.close()
- if path.exists(temp_file):
- remove(temp_file)
if path.exists(temp_dir):
rmdir(temp_dir)
@@ -155,6 +350,7 @@ class TestCase():
pre_app = 0.
spmv = 0.
cnt = 0
+ cnt_valid = 0
line_cnt = 0
log_file = param['name'] + '.log'
@@ -166,15 +362,16 @@ class TestCase():
line = line.split()
try:
if (not min_step and not max_step) or \
- (min_step and not max_step and cnt >= min_step) or \
- (not min_step and max_step and cnt <= max_step) or \
- (cnt >= min_step and cnt <= max_step):
+ (min_step and not max_step and cnt_valid >= min_step) or \
+ (not min_step and max_step and cnt_valid <= max_step) or \
+ (cnt_valid >= min_step and cnt_valid <= max_step):
cm = cm + float(line[6])
iters = iters + float(line[8])
pre_comp = pre_comp + float(line[9])
pre_app = pre_app + float(line[10])
spmv = spmv + float(line[11])
cnt = cnt + 1
+ cnt_valid = cnt_valid + 1
except Exception:
pass
if line[0] == 'total:':
@@ -206,188 +403,495 @@ class TestCase():
log_file, int(param['nsteps']), max(line_cnt - 3, 0)))
fout.flush()
+ def parse_results(self, run_type):
+ from itertools import product
+ from os import path
+
+ write_header = True
+ if path.exists(self.__result_file):
+ write_header = False
+
+ with open(self.__result_file, 'a') as fout:
+ if write_header:
+ fout.write(self.__result_header_fmt.format(*self.__result_header))
+ fout.flush()
+
+ # 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'] = 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, run_type, mpi_cmd, param_values):
+ from os import path
+
+ # remove executable and back up two directory levels
+ base_dir = path.dirname(path.dirname(path.dirname(path.abspath(binary))))
+
+ job_script = """\
+#!/bin/bash -login
+
+#SBATCH --time=03:59:00
+#SBATCH --mem=120G
+#SBATCH --nodes=1
+#SBATCH --cpus-per-task=28
+#SBATCH --constraint=lac
+
+module purge
+module load GCC/7.3.0-2.30
+
+cd ${{SLURM_SUBMIT_DIR}}
+
+python3 {0}/tools/run_sim.py run_md \\
+ -b {1} \\\
+""".format(base_dir, binary)
+
+ for (k, v) in zip(self.__param_names, param_values):
+ job_script += "\n -p {0} {1} \\".format(k, v)
+
+ 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, run_type, mpi_cmd, param_values):
+ from os import path
+
+ # remove executable and back up two directory levels
+ base_dir = path.dirname(path.dirname(path.dirname(path.abspath(binary))))
+
+ job_script = """\
+#!/bin/bash -login
+
+#PBS -l walltime=03:59:00,nodes=1:ppn=28,mem=120gb,feature=lac
+
+module purge
+module load GCC/7.3.0-2.30
+
+cd ${{PBS_O_WORKDIR}}
+
+python3 {0}/tools/run_sim.py run_md \\
+ -b {1} \\\
+""".format(base_dir, binary)
+
+ for (k, v) in zip(self.__param_names, param_values):
+ job_script += "\n -p {0} {1} \\".format(k, v)
+
+ 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, 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, run_type, mpi_cmd, p)
+
+ cmd_args = ['sbatch']
+
+ if job_script_type == 'pbs':
+ job_script = self._build_pbs_script(binary, run_type, mpi_cmd, p)
+
+ cmd_args = ['qsub']
+
+ proc_handle = Popen(cmd_args, stdin=PIPE, stdout=PIPE, stderr=PIPE, universal_newlines=True)
+ stdout, stderr = proc_handle.communicate(job_script)
+
+ if proc_handle.returncode < 0:
+ print("WARNING: process terminated with code {0}".format(proc_handle.returncode))
+ print('stdout:\n{0}'.format(stdout), end='')
+ print('stderr:\n{0}'.format(stderr), end='')
+ else:
+ print(stdout, end='')
if __name__ == '__main__':
- DATA = [ \
- 'bilayer_56800', 'bilayer_340800', \
- 'dna_19733', \
- 'petn_48256', \
- 'silica_6000', 'silica_72000', 'silica_300000', \
- 'water_6540', 'water_78480', 'water_327000', \
- ]
+ import argparse
+ from os import getcwd, path
+ from sys import exit
- parser = argparse.ArgumentParser(description='Run molecular dynamics simulations on specified data sets.')
- parser.add_argument('-b', '--binary', metavar='binary', default=None, nargs=1,
- help='Binary file to run.')
- parser.add_argument('-f', '--out_file', metavar='out_file', default=None, nargs=1,
- help='Output file to write results.')
- parser.add_argument('-r', '--process_results', default=False, action='store_true',
- help='Process simulation results only (do not perform simulations).')
- parser.add_argument('-p', '--params', metavar='params', action='append', default=None, nargs=2,
- help='Paramater name and value pairs for the simulation, which multiple values comma delimited.')
- parser.add_argument('-n', '--min_step', metavar='min_step', default=None, nargs=1,
- help='Minimum simulation step to begin aggregating results.')
- parser.add_argument('-x', '--max_step', metavar='max_step', default=None, nargs=1,
- help='Maxiumum simulation step for aggregating results.')
- parser.add_argument('data', nargs='+',
- choices=DATA, help='Data sets for which to run simulations.')
-
- # parse args and take action
- args = parser.parse_args()
+ def setup_parser():
+ DATA_SETS = [ \
+ 'bilayer_56800', 'bilayer_340800', \
+ 'dna_19733', \
+ 'petn_48256', \
+ 'silica_6000', 'silica_72000', 'silica_300000', \
+ 'water_6540', 'water_78480', 'water_327000', \
+ '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.")
+ run_md_parser = subparsers.add_parser("run_md")
+ run_md_custom_parser = subparsers.add_parser("run_md_custom")
+ 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 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 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 set(s) used for the MD simulation(s).')
+ run_md_parser.set_defaults(func=run_md)
+
+ run_md_custom_parser.add_argument('-b', '--binary', metavar='binary', default=None, nargs=1,
+ help='Binary file used for running the MD simulation(s).')
+ run_md_custom_parser.add_argument('-p', '--params', metavar='params', action='append', default=None, nargs=2,
+ 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_custom_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_custom_parser.add_argument('run_type', nargs=1,
+ choices=RUN_TYPES, help='Run type for the MD simulation(s).')
+ run_md_custom_parser.add_argument('geo_file', nargs=1,
+ help='Geometry file used for the MD simulation.')
+ run_md_custom_parser.add_argument('ffield_file', nargs=1,
+ help='Force field parameter file used for the MD simulation.')
+ run_md_custom_parser.set_defaults(func=run_md_custom)
+
+ parse_results_parser.add_argument('-f', '--out_file', metavar='out_file', default=None, nargs=1,
+ help='Output file to write results.')
+ parse_results_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.')
+ parse_results_parser.add_argument('-n', '--min_step', metavar='min_step', default=None, nargs=1,
+ 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 set(s) for which to parse MD simulation results.')
+ parse_results_parser.set_defaults(func=parse_results)
- base_dir = getcwd()
- control_dir = path.join(base_dir, 'environ')
- data_dir = path.join(base_dir, 'data/benchmarks')
-
- header_fmt_str = '{:15}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:5}|{:10}|{:10}|{:10}|{:10}|{:10}|{:3}|{:10}\n'
- header_str = ['Data Set', 'Steps', 'CM', 'Solvr', 'Q Tol', 'QDS', 'PreCT', 'PreCD', 'PreCS', 'PCSAI', 'PreAT', 'PreAJ', 'Pre Comp',
- 'Pre App', 'Iters', 'SpMV', 'CM', 'Thd', 'Time (s)']
- 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'
-
- params = {
- 'ensemble_type': ['0'],
- 'nsteps': ['20'],
- 'tabulate_long_range': ['0'],
- 'charge_method': ['0'],
- 'cm_q_net': ['0.0'],
- 'cm_solver_type': ['0'],
- 'cm_solver_max_iters': ['20'],
- 'cm_solver_restart': ['100'],
- 'cm_solver_q_err': ['1e-6'],
- 'cm_domain_sparsity': ['1.0'],
- 'cm_init_guess_extrap1': ['3'],
- 'cm_init_guess_extrap2': ['2'],
- 'cm_solver_pre_comp_type': ['2'],
- 'cm_solver_pre_comp_refactor': ['100'],
- 'cm_solver_pre_comp_droptol': ['0.0'],
- 'cm_solver_pre_comp_sweeps': ['3'],
- 'cm_solver_pre_comp_sai_thres': ['0.1'],
- 'cm_solver_pre_app_type': ['2'],
- 'cm_solver_pre_app_jacobi_iters': ['30'],
- 'threads': ['1'],
- 'geo_format': [],
- }
-
- if args.out_file:
- result_file = args.out_file[0]
- else:
- result_file = 'result.txt'
-
- if args.binary:
- binary = args.binary[0]
- else:
- binary = path.join(base_dir, 'sPuReMD/bin/spuremd')
-
- # overwrite default params, if supplied via command line args
- if args.params:
- for param in args.params:
- if param[0] in params:
- params[param[0]] = param[1].split(',')
+ 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 set(s) for which to run MD simulation(s).')
+ submit_jobs_parser.set_defaults(func=submit_jobs)
+
+ return parser
+
+ def setup_defaults(base_dir):
+ 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'],
+ 'reneighbor': ['1'],
+ 'energy_update_freq': ['1'],
+ 'tabulate_long_range': ['0'],
+ 'vlist_buffer': ['0.0'],
+ 'nbrhood_cutoff': ['5.0'],
+ 'hbond_cutoff': ['7.5'],
+ 'thb_cutoff': ['0.001'],
+ 'bond_graph_cutoff': ['0.3'],
+ 'charge_method': ['0'],
+ 'cm_q_net': ['0.0'],
+ 'cm_solver_type': ['0'],
+ 'cm_solver_max_iters': ['20'],
+ 'cm_solver_restart': ['100'],
+ 'cm_solver_q_err': ['1e-6'],
+ 'cm_domain_sparsity': ['1.0'],
+ 'cm_init_guess_extrap1': ['3'],
+ 'cm_init_guess_extrap2': ['2'],
+ 'cm_solver_pre_comp_type': ['1'],
+ 'cm_solver_pre_comp_refactor': ['100'],
+ 'cm_solver_pre_comp_droptol': ['0.0'],
+ 'cm_solver_pre_comp_sweeps': ['3'],
+ 'cm_solver_pre_comp_sai_thres': ['0.1'],
+ 'cm_solver_pre_app_type': ['0'],
+ 'cm_solver_pre_app_jacobi_iters': ['30'],
+ 'threads': ['1'],
+ 'geo_format': [],
+ 'temp_init': ['0.0'],
+ 'temp_final': ['300.0'],
+ 't_mass': ['0.166666'],
+ 't_mode': ['0'],
+ 't_rate': ['-100.0'],
+ 't_freq': ['4.0'],
+ 'pressure': ['0.000101325'],
+ 'p_mass': ['5000.0'],
+ 'pt_mass': ['5000.0'],
+ 'compress': ['0.008134'],
+ 'press_mode': ['0'],
+ 'write_freq': ['0'],
+ 'traj_format': ['0'],
+ 'traj_compress': ['0'],
+ 'traj_title': [None],
+ }
+ return data_dir, control_params_dict
+
+ 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 = []
+
+ if 'water_6540' in data_sets:
+ test_cases.append(
+ TestCase('water_6540',
+ path.join(data_dir, 'water/water_6540.pdb'),
+ path.join(data_dir, 'water/ffield_acks2.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,
+ min_step=min_step, max_step=max_step))
+ if 'water_78480' in data_sets:
+ test_cases.append('water_78480',
+ TestCase(path.join(data_dir, 'water/water_78480.geo'),
+ path.join(data_dir, 'water/ffield_acks2.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,
+ min_step=min_step, max_step=max_step))
+ if 'water_327000' in data_sets:
+ test_cases.append(
+ TestCase('water_327000',
+ path.join(data_dir, 'water/water_327000.geo'),
+ path.join(data_dir, 'water/ffield_acks2.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,
+ min_step=min_step, max_step=max_step))
+ if 'bilayer_56800' in data_sets:
+ test_cases.append(
+ TestCase('bilayer_56800',
+ path.join(data_dir, 'bilayer/bilayer_56800.pdb'),
+ path.join(data_dir, 'bilayer/ffield-bio'),
+ 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,
+ min_step=min_step, max_step=max_step))
+ if 'bilayer_340800' in data_sets:
+ test_cases.append(
+ TestCase('bilayer_340800',
+ path.join(data_dir, 'bilayer/bilayer_340800.geo'),
+ path.join(data_dir, 'bilayer/ffield-bio'),
+ 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,
+ min_step=min_step, max_step=max_step))
+ if 'dna_19733' in data_sets:
+ test_cases.append(
+ TestCase('dna_19733',
+ path.join(data_dir, 'dna/dna_19733.pdb'),
+ path.join(data_dir, 'dna/ffield-dna'),
+ 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,
+ min_step=min_step, max_step=max_step))
+ if 'silica_6000' in data_sets:
+ test_cases.append(
+ TestCase('silica_6000',
+ path.join(data_dir, 'silica/silica_6000.pdb'),
+ path.join(data_dir, 'silica/ffield-bio'),
+ 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,
+ min_step=min_step, max_step=max_step))
+ if 'silica_72000' in data_sets:
+ test_cases.append(
+ TestCase('silica_72000',
+ path.join(data_dir, 'silica/silica_72000.geo'),
+ path.join(data_dir, 'silica/ffield-bio'),
+ 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,
+ min_step=min_step, max_step=max_step))
+ if 'silica_300000' in data_sets:
+ test_cases.append(
+ TestCase('silica_300000',
+ path.join(data_dir, 'silica/silica_300000.geo'),
+ path.join(data_dir, 'silica/ffield-bio'),
+ 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,
+ min_step=min_step, max_step=max_step))
+ if 'petn_48256' in data_sets:
+ test_cases.append(
+ TestCase('petn_48256',
+ path.join(data_dir, 'petn/petn_48256.pdb'),
+ path.join(data_dir, 'petn/ffield.petn'),
+ 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,
+ min_step=min_step, max_step=max_step))
+ if 'zno_6912' in data_sets:
+ test_cases.append(
+ TestCase('zno_6912',
+ path.join(data_dir, 'metal/zno_6912.pdb'),
+ path.join(data_dir, 'metal/ffield.zno'),
+ 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,
+ min_step=min_step, max_step=max_step))
+
+ return test_cases
+
+ def run_md(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))))
+ else:
+ base_dir = getcwd()
+ 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:
+ for param in args.params:
+ if param[0] in control_params_dict:
+ control_params_dict[param[0]] = param[1].split(',')
+ else:
+ print("ERROR: Invalid parameter {0}. Terminating...".format(param[0]))
+ exit(-1)
+
+ test_cases = setup_test_cases(args.data_sets, data_dir, control_params_dict)
+
+ for test in test_cases:
+ test.run_md(binary, args.run_type[0], args.mpi_cmd[0].split(':'))
+
+ def run_md_custom(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))))
+ else:
+ base_dir = getcwd()
+ 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')
+
+ _, control_params_dict = setup_defaults(base_dir)
+
+ # overwrite default control file parameter values if supplied via command line args
+ if args.params:
+ for param in args.params:
+ if param[0] in control_params_dict:
+ control_params_dict[param[0]] = param[1].split(',')
+ else:
+ print("ERROR: Invalid parameter {0}. Terminating...".format(param[0]))
+ exit(-1)
+
+ geo_base, geo_ext = path.splitext(args.geo_file[0])
+ if 'geo_format' in control_params_dict:
+ geo_format = control_params_dict['geo_format']
+ # infer geometry file format by file extension
+ else:
+ if geo_ext.lower() == '.pdb':
+ geo_format = ['1']
+ elif geo_ext.lower() == '.geo':
+ geo_format = ['0']
else:
- print("[ERROR] Invalid parameter {0}. Terminating...".format(param[0]))
+ print("ERROR: unrecognized geometry format {0}. Terminating...".format(ext))
exit(-1)
- if args.min_step:
- min_step = int(args.min_step[0])
- else:
- min_step = None
- if args.max_step:
- max_step = int(args.max_step[0])
- else:
- max_step = None
-
- test_cases = []
- if 'water_6540' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'water/water_6540.pdb'),
- path.join(data_dir, 'water/ffield_acks2.water'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['1'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'water_78480' in args.data:
- test_cases.append(
- 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=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['0'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'water_327000' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'water/water_327000.geo'),
- path.join(data_dir, 'water/ffield_acks2.water'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['0'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'bilayer_56800' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'bilayer/bilayer_56800.pdb'),
- path.join(data_dir, 'bilayer/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['1'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'bilayer_340800' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'bilayer/bilayer_340800.geo'),
- path.join(data_dir, 'bilayer/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['0'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'dna_19733' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'dna/dna_19733.pdb'),
- path.join(data_dir, 'dna/ffield-dna'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['1'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'silica_6000' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'silica/silica_6000.pdb'),
- path.join(data_dir, 'silica/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['1'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'silica_72000' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'silica/silica_72000.geo'),
- path.join(data_dir, 'silica/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['0'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'silica_300000' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'silica/silica_300000.geo'),
- path.join(data_dir, 'silica/ffield-bio'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['0'], result_file=result_file,
- min_step=min_step, max_step=max_step))
- if 'petn_48256' in args.data:
- test_cases.append(
- TestCase(path.join(data_dir, 'petn/petn_48256.pdb'),
- path.join(data_dir, 'petn/ffield.petn'),
- path.join(control_dir, 'param.gpu.water'),
- params=params, result_header_fmt=header_fmt_str,
- result_header = header_str, result_body_fmt=body_fmt_str,
- geo_format=['1'], result_file=result_file,
- min_step=min_step, max_step=max_step))
-
- for test in test_cases:
- test.run(binary, process_results=args.process_results)
+ test_case = TestCase(geo_base, args.geo_file[0], args.ffield_file[0],
+ params=control_params_dict, geo_format=geo_format)
+
+ test_case.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'
+ header_str = ['Data Set', 'Steps', 'CM', 'Solvr', 'Q Tol', 'QDS', 'PreCT', 'PreCD', 'PreCS', 'PCSAI', 'PreAT', 'PreAJ', 'Pre Comp',
+ 'Pre App', 'Iters', 'SpMV', 'CM', 'Thd', 'Time (s)']
+ 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()
+ data_dir, control_params_dict = setup_defaults(base_dir)
+
+ if args.out_file:
+ result_file = args.out_file[0]
+ else:
+ result_file = 'result.txt'
+
+ if args.min_step:
+ min_step = int(args.min_step[0])
+ else:
+ min_step = None
+
+ if args.max_step:
+ max_step = int(args.max_step[0])
+ else:
+ max_step = None
+
+ 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(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))))
+ else:
+ base_dir = getcwd()
+ 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:
+ for param in args.params:
+ if param[0] in control_params_dict:
+ control_params_dict[param[0]] = param[1].split(',')
+ else:
+ print("ERROR: Invalid parameter {0}. Terminating...".format(param[0]))
+ exit(-1)
+
+ test_cases = setup_test_cases(args.data_sets, data_dir, control_params_dict)
+
+ for test in test_cases:
+ 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()
+ args.func(args)