The message sequence from this morning prompted me to inquire if anyone
can provide help with ATOMS crashing on my own computer. I am running
Demeter 0.9.24 on Windows 10 Pro 64. I did a fresh install of Demeter
after having removed all older versions of Demeter 0.9, including the
Demeter folders in C:\Users\\AppData\Roaming\. My problem is
unfortunately simple and something I do not know how to fix: Whenever I
hit the "Run Atoms" button, stand-alone atoms crashes. The program
simply dies, and no files are written. I am able to enter text, save an
atoms.inp file, and reload an atoms.inp file, but "Run Atoms" crashes
the program. I have tested this with a simple compound, NaCl, using the
attached atoms.inp file. Note that I don't want to work on NaCl, I just
used this to test a simple structure. The log file associated with the
crash is attached. The log file says Windows 8, but I think this is
just hows Windows 10 shows up as that is what I am running, from a clean
Windows 10 install. Anyway, when I load this atoms.inp file or enter the
same information by hand the program crashes. I was able to load and run
this atoms.inp file in the old version of atoms (3.0.1) and produced the
attached feff_oldATOMS.inp file. I thus don't think it is a data entry
problem.
I hope that I have provided enough information. I have no problems
running ATHENA, ARTEMIS, or HEPHAESTUS. Given the log file I suspect
this is something unique to my computer, but I am stumped as to what it
could be as I am running a standard OS with a standard install on Demeter.
Thank you,
Jeff
--
Jeffrey G. Catalano, Associate Professor
Department of Earth and Planetary Sciences
Washington University
1 Brookings Drive, Campus Box 1169
Saint Louis, MO 63130
USA
http://aqgeochem.wustl.edu/
## This Atoms file was generated by Demeter 0.9.24
## Demeter written by and copyright (c) Bruce Ravel, 2006-2015
title = Halite
space = Fm3m
a = 5.64010b= 5.64010c = 5.64010
alpha = 90.0beta = 90.0gamma = 90.0
rmax = 8.0core = Cl
# polarization = 0.0 0.0 0.0
shift = 0.00.00.0
atoms
# el. x y ztag
Na 0.0 0.0 0.0 Na
Cl 0.5 0.5 0.5 Cl
Started at 2016-06-03T12:54:07
Win8Professional (64-bit) 6292002002561
PATH is:
C:\Windows\system32;C:\Windows;C:\Windows\System32\Wbem;C:\Users\catal\AppData\Roaming\DemeterPerl\c\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\perl\site\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\perl\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\c\bin\gnuplot\bin
perl version: v5.18.2
@INC:
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/vendor/lib
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/lib
.
Demeter version 0.9.24
Can't call method "workspace" on an undefined value at
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/UI/Atoms/Xtal.pm
line 1004.
* This feff6 input file was generated by Atoms 3.0.1
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu*x=1: 3.89 microns, unit edge step:21.71 microns
* specific gravity = 2.164
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* Normalization correction:0.00105 ang^2
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* -
* The following crystallographic data were used:
*
* titleHalite
* space = F m -3 m
* a =5.64010 b = 5.64010 c = 5.64010
* alpha = 90.0 beta = 90.0 gamma = 90.0
* core = Cl edge = K
* atoms
* ! elem x y z tagocc
* Na0.00.00.0 Na1.0
* Cl0.50.50.5 Cl1.0
* -
TITLE Halite
HOLE 1 1.0 * Cl K edge (2822.0 eV), second number is S0^2
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1
PRINT 1 0 0 0
RMAX8.0
*CRITERIA curved plane
*DEBYEtemp debye-temp
NLEG 4
POTENTIALS
*ipot Z element
0 17 Cl
1 11 Na
2 17 Cl
ATOMS * this list contains 93 atoms
* x y z ipot tag distance
0.00.00.0 0 Cl 0.0
2.820050.00.0 1 Na_12.82005
-2.820050.00.0 1 Na_12.82005
0.02.82005
