Hello,
I'm having problems restarting my geometry optimization jobs. I initially supplied the input coordinates and ran the optimization for 5 steps before the job canceled. However, when I try to restart the job using the restart keyword, it says no geometry was found. Any guidance on how to properly make a restart file would be very helpful. See my file below. Thanks!
argument 1 = restart.nw
NWChem w/ OpenMP: maximum threads = 2
======================== echo of input deck ========================
echo
start Au
memory 2000 mb
scratch_dir /global/cscratch1/sd/florianj/nwchem_scratch/Au_O1
permanent_dir /global/cscratch1/sd/florianj/nwchem_scratch/Au_O1_p
task pspw optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = nid00623
program = /usr/common/software/nwchem/6.8.1/hsw/intel/19.0.3.199/bin/nwchem
date = Tue Mar 17 09:34:24 2020
compiled = Tue_Jul_30_11:05:55_2019
source = /global/homes/s/swowner/friesen/nwchem
nwchem branch = Development
nwchem revision = nwchem_on_git-438-g33826b4cd
ga revision = 5.6.5
use scalapack = T
input = restart.nw
prefix = Au.
data base = /global/cscratch1/sd/florianj/nwchem_scratch/Au_O1_p/Au.db
status = startup
nproc = 30
time left = -1s
Memory information
------------------
heap = 65535998 doubles = 500.0 Mbytes
stack = 65535995 doubles = 500.0 Mbytes
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
total = 262143993 doubles = 2000.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /global/cscratch1/sd/florianj/nwchem_scratch/Au_O1_p
0 scratch = /global/cscratch1/sd/florianj/nwchem_scratch/Au_O1
NWChem Input Module
-------------------
NWChem Geometry Optimization
----------------------------
------------------------------------------------------------------------
hnd_opt: no geometry 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
8: task pspw optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
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