Hello, everybody
I ran nwchem 6.8.1 with the follow input file:
start
# start or restart directive if a restart run
MEMORY 1000 mb
PERMANENT_DIR ./perm
# Globally accessible directory which the
# rtdb (*.db) file will/does reside.
basis "ao basis" spherical noprint
* library 6-31++G**
end
# basis set directive for scf energies
scf
singlet
rhf
tol2e 1.0e-12
vectors input atomic
thresh 1.0e-06
maxiter 200
print none
end
# scf directive for scf energies
geometry geom1 units angstroms noautosym nocenter noprint
O 0.393676503613369 -1.743794626956820 -0.762291912129271
H -0.427227157125777 -1.279138812526320 -0.924898279781319
H 1.075463952717060 -1.095883929075060 -0.940073459864222
symmetry c1
end
# geometry of a monomer with title "geom1"
geometry geom2 units angstroms noautosym nocenter noprint
N 6.36299e-08 0.00000 -0.670378
H 0.916275 0.00000 -0.159874
H -0.458137 0.793517 -0.159874
H -0.458137 -0.793517 -0.159874
symmetry c1
end
# geometry of another monomer with title "geom2"
# other monomers may be included with different titles
set subgroups_number 8
# set directive which gives the number of subgroups
# each group runs a separate MC simulation
dntmc
# DNTMC input block
nspecies 2
# The number of unique species (number of titled geometries
# above)
species geom1 geom2
# An array of geometry titles (one for each
# nspecies/geometry)
nmol 5 5
# An array stating the number of each
# monomer/nspecies/geometry in simulation.
temp 243.0
mcsteps 1000000
rmin 3.25
rmax 12.25
mprnt 10
tdisp 0.04
rdisp 0.06
print none fdist mcdata
# this print line first sets the print-level to none
# then it states that the *.fdist and *.mcdata.(#num)
# files are to be written
rconfig
dntmc_dir ./largefile
# An accessible directory which to place the *.fdist,
# *.mcdata.(#num), and *.restart.(#num) files.
convergence 1.0D+00
end
task scf dntmc
# task directive stating that energies are to be done at the scf
#level of theory.
End received the follow output:
nohup: ignoring input
argument 1 = h2onh4.nw
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2017
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = kirill-W54-W94-W955TU-T-C
program = nwchem
date = Wed Feb 27 06:30:54 2019
compiled = Wed_Aug_15_19:14:19_2018
source = /home/edo/debichem-team/nwchem/nwchem-6.8.1
nwchem branch = 6.8.1
nwchem revision = v6.8-133-ge032219
ga revision = 5.6.5
use scalapack = T
input = h2onh4.nw
prefix = h2onh4.
data base = ./perm/h2onh4.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 32767998 doubles = 250.0 Mbytes
stack = 32767995 doubles = 250.0 Mbytes
global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack)
total = 131071993 doubles = 1000.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = ./perm
0 scratch = .
NWChem Input Module
-------------------
library name resolved from: .nwchemrc
library file name is: </usr/share/nwchem/libraries/>
------------------------------------------------------------------------
dntmc_allocate_arrays: failed to get nob from rtdb 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
76: task scf dntmc
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:dntmc_allocate_arrays: failed to get nob from rtdb:Received an Error in Communication
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
Please, help me handle this error.
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