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://nwchemgit.github.io/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://nwchemgit.github.io/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!
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