From NWChem
Viewed 1363 times, With a total of 1 Posts
|
|
|
Clicked A Few Times
Threads 8
Posts 11
|
|
| 11:57:43 AM PDT - Fri, Jun 3rd 2016 |
|
I am trying to calculate the raman spectra of a growing polyacetylene molecule. when I only have acetylene my calculation runs fine, but as soon as the molecule grows in size (10 atoms and more) I start getting all sorts of weird error messages.
For example:
------------------------------------------------------------------------
ssread: end of file reading from unit 67
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
44: task dft raman numerical
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
[0] Received an Error in Communication: (67) 0:ssread: end of file reading from unit:
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000004, 67) - process 0
[c483-502.stampede.tacc.utexas.edu:mpispawn_0][readline] Unexpected End-Of-File on file descriptor 17. MPI process died?
[c483-502.stampede.tacc.utexas.edu:mpispawn_0][mtpmi_processops] Error while reading PMI socket. MPI process died?
[c483-502.stampede.tacc.utexas.edu:mpispawn_0][child_handler] MPI process (rank: 0, pid: 14680) exited with status 67
TACC: MPI job exited with code: 1
TACC: Shutdown complete. Exiting.
[c483-502.stampede.tacc.utexas.edu:mpispawn_0][report_error] connect() failed: Connection refused (111)
In some other cases it just shuts down, no real error message whatsoever:
{15} MPI Error: ../../ga-5-4/comex/src-mpi-pr/comex.c: line 3609: DEFAULT
[cli_15]: aborting job:
application called MPI_Abort(comm=0x84000002, 136961551) - process 15
[c497-502.stampede.tacc.utexas.edu:mpispawn_0][readline] Unexpected End-Of-File on file descriptor 14. MPI process died?
[c497-502.stampede.tacc.utexas.edu:mpispawn_0][mtpmi_processops] Error while reading PMI socket. MPI process died?
[c497-502.stampede.tacc.utexas.edu:mpispawn_0][child_handler] MPI process (rank: 15, pid: 53114) exited with status 15
TACC: MPI job exited with code: 1
TACC: Shutdown complete. Exiting.
I have seen also the appearance of this message popping up time and time again:
angular momentum value: 0 standard basis set name: "pcS-0"
input line that generated warning:
**** WARNING Zero Coefficient **** on atom " C"
After I saw these errors while using the basis set pcS-0, I figure I change it to aug-pcS-0 to see if the errors still persisted, but now instead I am getting errors like this one:
rtdb_seq_get: type mismatch "task:theory" in ./c16.db: arg=1000, db=1748661350
------------------------------------------------------------------------
task: no task input for theory? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
43: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
[0] Received an Error in Communication: (-1) 0:task: no task input for theory?:
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000004, -1) - process 0
task: no task input for theory? 0
...
The input file that I am using looks like this:
echo
start c4
title "TDDFT c4 BLYP/pcs0"
geometry units angstroms
load poly4.xyz
end
basis spherical
* library pcS-0
end
dft
xc becke88 lyp
direct
convergence energy 1d-8 nolevelshifting
tolerances tight
iterations 1000
end
hessian
thresh 1d-8
profile
end
property
response 1 8.8559E-2
damping 0.007
end
raman
normal
GAUSSIAN
end
driver
maxiter 30
xyz opt
end
task dft optimize
task dft raman numerical
freq
reuse
temp 1 0.0
end
task dft freq
I would appreciate any advise!
|
|
|
|
|
|
Clicked A Few Times
Threads 8
Posts 11
|
|
| 1:30:07 PM PDT - Mon, Jun 6th 2016 |
|
SOLUTION
|
Normally these types of errors occur when the jobs are not being properly run. Make sure that you are running an appropriate number of tasks per each computing node you are requesting, don't run to many on a single node for this reduces the available memory for each one of them.
Also, don't have multiple jobs reading and writing at the same time from the same files. This may happen for example, when dependencies are not properly setted up.
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
