https://gitlab.com/januseriksen/pymbe
Tip revision: 5871e399b19d952ea66a8abc3ce424d7e605ab2b authored by Janus Juul Eriksen on 24 March 2017, 10:00:17 UTC
changed determination of nocc
changed determination of nocc
Tip revision: 5871e39
bg_mpi_energy.py
#!/usr/bin/env python
# -*- coding: utf-8 -*
""" bg_mpi_energy.py: MPI energy-related routines for Bethe-Goldstone correlation calculations."""
import numpy as np
from mpi4py import MPI
from bg_mpi_time import timer_mpi
from bg_mpi_utils import enum
from bg_utils import run_calc_corr, orb_string, comb_index
from bg_print import print_status
__author__ = 'Dr. Janus Juul Eriksen, JGU Mainz'
__copyright__ = 'Copyright 2017'
__credits__ = ['Prof. Juergen Gauss', 'Dr. Filippo Lipparini']
__license__ = '???'
__version__ = '0.4'
__maintainer__ = 'Dr. Janus Juul Eriksen'
__email__ = 'jeriksen@uni-mainz.de'
__status__ = 'Development'
def energy_kernel_mono_exp_master(molecule,order,tup,e_inc,l_limit,u_limit,level):
#
# --- master routine
#
# wake up slaves
#
timer_mpi(molecule,'mpi_time_idle_kernel',order)
#
msg = {'task': 'energy_kernel_mono_exp_par', 'l_limit': l_limit, 'u_limit': u_limit, 'order': order, 'level': level}
#
molecule['mpi_comm'].bcast(msg,root=0)
#
timer_mpi(molecule,'mpi_time_work_kernel',order)
#
# init job_info dictionary
#
job_info = {}
#
# number of slaves
#
num_slaves = molecule['mpi_size'] - 1
#
# number of available slaves
#
slaves_avail = num_slaves
#
# define mpi message tags
#
tags = enum('ready','done','exit','start')
#
# init job index
#
i = 0
#
# init stat counter
#
counter = 0
#
while (slaves_avail >= 1):
#
# receive data dict
#
timer_mpi(molecule,'mpi_time_idle_kernel',order)
#
data = molecule['mpi_comm'].recv(source=MPI.ANY_SOURCE,tag=MPI.ANY_TAG,status=molecule['mpi_stat'])
#
timer_mpi(molecule,'mpi_time_work_kernel',order)
#
# probe for source
#
source = molecule['mpi_stat'].Get_source()
#
# probe for tag
#
tag = molecule['mpi_stat'].Get_tag()
#
if (tag == tags.ready):
#
if (i <= (len(tup[order-1])-1)):
#
# store job index
#
job_info['index'] = i
#
# send string dict
#
timer_mpi(molecule,'mpi_time_comm_kernel',order)
#
molecule['mpi_comm'].send(job_info,dest=source,tag=tags.start)
#
timer_mpi(molecule,'mpi_time_work_kernel',order)
#
# increment job index
#
i += 1
#
else:
#
timer_mpi(molecule,'mpi_time_comm_kernel',order)
#
molecule['mpi_comm'].send(None,dest=source,tag=tags.exit)
#
timer_mpi(molecule,'mpi_time_work_kernel',order)
#
elif (tag == tags.done):
#
# increment stat counter
#
counter += 1
#
# print status
#
print_status(float(counter)/float(len(tup[order-1])),level)
#
# error check
#
if (data['error']):
#
print('problem with slave '+str(source)+' in energy_kernel_mono_exp_master --- aborting...')
#
molecule['error'].append(True)
#
return molecule, tup
#
elif (tag == tags.exit):
#
slaves_avail -= 1
#
timer_mpi(molecule,'mpi_time_work_kernel',order,True)
#
return molecule, e_inc
def energy_kernel_mono_exp_slave(molecule,order,tup,e_inc,l_limit,u_limit,level):
#
# --- slave routine
#
timer_mpi(molecule,'mpi_time_work_kernel',order)
#
# init e_inc list
#
if (order >= 2): e_inc.append(np.zeros(len(tup[order-1]),dtype=np.float64))
#
# define mpi message tags
#
tags = enum('ready','done','exit','start')
#
# init string dict
#
string = {'drop': ''}
#
# init data dict
#
data = {}
#
while True:
#
# ready for task
#
timer_mpi(molecule,'mpi_time_comm_kernel',order)
#
molecule['mpi_comm'].send(None,dest=0,tag=tags.ready)
#
# receive drop string
#
job_info = molecule['mpi_comm'].recv(source=0,tag=MPI.ANY_SOURCE,status=molecule['mpi_stat'])
#
timer_mpi(molecule,'mpi_time_work_kernel',order)
#
# recover tag
#
tag = molecule['mpi_stat'].Get_tag()
#
# do job or break out (exit)
#
if (tag == tags.start):
#
# write string
#
orb_string(molecule,l_limit,u_limit,tup[order-1][job_info['index']],string)
#
run_calc_corr(molecule,string['drop'],level)
#
# write tuple energy
#
e_inc[order-1][job_info['index']] = molecule['e_tmp']
#
# write error logical
#
data['error'] = molecule['error'][-1]
#
# send data back to master
#
timer_mpi(molecule,'mpi_time_comm_kernel',order)
#
molecule['mpi_comm'].send(data,dest=0,tag=tags.done)
#
timer_mpi(molecule,'mpi_time_work_kernel',order)
#
elif (tag == tags.exit):
#
break
#
# exit
#
timer_mpi(molecule,'mpi_time_comm_kernel',order)
#
molecule['mpi_comm'].send(None,dest=0,tag=tags.exit)
#
timer_mpi(molecule,'mpi_time_comm_kernel',order,True)
#
return molecule, e_inc
def energy_summation_par(molecule,k,tup,e_inc,energy,level):
#
# --- master/slave routine
#
if (molecule['mpi_master']):
#
# wake up slaves
#
timer_mpi(molecule,'mpi_time_idle_final',k)
#
msg = {'task': 'energy_summation_par', 'order': k, 'level': level}
#
molecule['mpi_comm'].bcast(msg,root=0)
#
timer_mpi(molecule,'mpi_time_work_final',k)
#
for j in range(0,len(tup[k-1])):
#
if (e_inc[k-1][j] != 0.0):
#
for i in range(k-1,0,-1):
#
combs = tup[k-1][j,comb_index(k,i)]
#
if (level == 'CORRE'):
#
if (len(tup[i-1]) > 0):
#
dt = np.dtype((np.void,tup[i-1].dtype.itemsize*tup[i-1].shape[1]))
#
idx = np.nonzero(np.in1d(tup[i-1].view(dt).reshape(-1),combs.view(dt).reshape(-1)))[0]
#
for l in idx: e_inc[k-1][j] -= e_inc[i-1][l]
#
dt = np.dtype((np.void,molecule['prim_tuple'][i-1].dtype.itemsize*molecule['prim_tuple'][i-1].shape[1]))
#
idx = np.nonzero(np.in1d(molecule['prim_tuple'][i-1].view(dt).reshape(-1),combs.view(dt).reshape(-1)))[0]
#
for l in idx: e_inc[k-1][j] -= molecule['prim_energy_inc'][i-1][l]
#
elif (level == 'MACRO'):
#
dt = np.dtype((np.void,tup[i-1].dtype.itemsize*tup[i-1].shape[1]))
#
idx = np.nonzero(np.in1d(tup[i-1].view(dt).reshape(-1),combs.view(dt).reshape(-1)))[0]
#
for l in idx: e_inc[k-1][j] -= e_inc[i-1][l]
#
# allreduce e_inc[-1]
#
allred_e_inc(molecule,e_inc,k)
#
timer_mpi(molecule,'mpi_time_work_final',k)
#
# let master calculate the total energy
#
if (molecule['mpi_master']):
#
# sum of energy increment of level k
#
e_tmp = np.sum(e_inc[k-1])
#
# sum of total energy
#
if (k > 1):
#
e_tmp += energy[k-2]
#
energy.append(e_tmp)
#
timer_mpi(molecule,'mpi_time_idle_final',k)
#
molecule['mpi_comm'].Barrier()
#
timer_mpi(molecule,'mpi_time_idle_final',k,True)
#
return e_inc, energy
def allred_e_inc(molecule,e_inc,k):
#
# Allreduce e_inc[-1] (here: do explicit Reduce+Bcast, as Allreduce has been observed to hang)
#
timer_mpi(molecule,'mpi_time_idle_final',k)
#
molecule['mpi_comm'].Barrier()
#
timer_mpi(molecule,'mpi_time_comm_final',k)
#
# init receive buffer
#
recv_buff = np.zeros(len(e_inc[k-1]),dtype=np.float64)
#
# now do Allreduce
#
molecule['mpi_comm'].Allreduce([e_inc[k-1],MPI.DOUBLE],[recv_buff,MPI.DOUBLE],op=MPI.SUM)
#
# finally, overwrite e_inc[k-1]
#
e_inc[k-1] = recv_buff
#
del recv_buff
#
return e_inc