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Ester Dionis
Jun 17, 2021, 11:46:00 AM6/17/21
to NWChem Forum
Dear all,
I am trying to optimize the geometry and calculate the frecuencies for my molecule and I get the error:
movecs_write: failed to open ./ab1_AR_D_0617.movecs
------------------------------------------------------------------------
dft_scf: movec_write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
151: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
--------------------------------------------------------------------------
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.
------------------------------------------------------------------------
dft_scf: movec_write failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
151: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
--------------------------------------------------------------------------
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.
My input file is:
echo
start ab1_AR_D_0617
title "ab1_AR_D_0617"
charge -1
geometry units angstroms print xyz autosym
C -1.094924 -1.151166 -0.000029
C 0.294325 -1.190364 0.000003
C 1.001300 0.004737 0.000034
C 0.350036 1.233958 -0.000006
C -1.036348 1.258106 -0.000037
C -1.773032 0.070146 -0.000050
H -1.640188 -2.087663 -0.000043
H 0.817503 -2.139051 0.000002
H 0.918699 2.156296 -0.000013
H -1.565386 2.204219 -0.000060
Br 2.891038 -0.039595 -0.000029
C -3.265899 0.148631 -0.000100
O -3.823531 1.238024 -0.000014
C -4.068819 -1.125357 0.000022
H -3.837800 -1.729474 -0.882173
H -3.837674 -1.729382 0.882247
H -5.129534 -0.876983 0.000084
end
#----------------------------------------------------------------------
# Basis Set Exchange
# Version v0.8.13
# https://www.basissetexchange.org
#----------------------------------------------------------------------
# Basis set: 6-31G(d,p)
# Description: 6-31G + polarization on all atoms
# Role: orbital
# Version: 1 (Data from Gaussian 09/GAMESS)
#----------------------------------------------------------------------
BASIS "ao basis" PRINT
#BASIS SET: (4s,1p) -> [2s,1p]
H S
0.1873113696E+02 0.3349460434E-01
0.2825394365E+01 0.2347269535E+00
0.6401216923E+00 0.8137573261E+00
H S
0.1612777588E+00 1.0000000
H P
0.1100000000E+01 1.0000000
#BASIS SET: (10s,4p,1d) -> [3s,2p,1d]
C S
0.3047524880E+04 0.1834737132E-02
0.4573695180E+03 0.1403732281E-01
0.1039486850E+03 0.6884262226E-01
0.2921015530E+02 0.2321844432E+00
0.9286662960E+01 0.4679413484E+00
0.3163926960E+01 0.3623119853E+00
C SP
0.7868272350E+01 -0.1193324198E+00 0.6899906659E-01
0.1881288540E+01 -0.1608541517E+00 0.3164239610E+00
0.5442492580E+00 0.1143456438E+01 0.7443082909E+00
C SP
0.1687144782E+00 0.1000000000E+01 0.1000000000E+01
C D
0.8000000000E+00 1.0000000
#BASIS SET: (10s,4p,1d) -> [3s,2p,1d]
O S
0.5484671660E+04 0.1831074430E-02
0.8252349460E+03 0.1395017220E-01
0.1880469580E+03 0.6844507810E-01
0.5296450000E+02 0.2327143360E+00
0.1689757040E+02 0.4701928980E+00
0.5799635340E+01 0.3585208530E+00
O SP
0.1553961625E+02 -0.1107775495E+00 0.7087426823E-01
0.3599933586E+01 -0.1480262627E+00 0.3397528391E+00
0.1013761750E+01 0.1130767015E+01 0.7271585773E+00
O SP
0.2700058226E+00 0.1000000000E+01 0.1000000000E+01
O D
0.8000000000E+00 1.0000000
#BASIS SET: (22s,16p,5d) -> [5s,4p,3d]
Br S
0.1137182000E+06 0.1717696000E-02
0.1707444000E+05 0.1316744000E-01
0.3889576000E+04 0.6504553000E-01
0.1097096000E+04 0.2269505000E+00
0.3520624000E+03 0.4768357000E+00
0.1207002000E+03 0.3583677000E+00
Br SP
0.2471138000E+04 0.2243687000E-02 0.3790182000E-02
0.5893838000E+03 0.2994853000E-01 0.2995979000E-01
0.1918738000E+03 0.1256009000E+00 0.1318228000E+00
0.7295339000E+02 -0.9832786000E-03 0.3432708000E+00
0.3005839000E+02 -0.6013141000E+00 0.4642345000E+00
0.1252927000E+02 -0.4913983000E+00 0.2079387000E+00
Br SP
0.1096411000E+03 -0.5975683000E-02 -0.6907483000E-02
0.3858948000E+02 0.5542122000E-01 -0.3041432000E-01
0.1637818000E+02 0.2681200000E+00 0.4602725000E-01
0.7221836000E+01 -0.1543606000E+00 0.3650689000E+00
0.3263697000E+01 -0.7206306000E+00 0.4949232000E+00
0.1465499000E+01 -0.3316437000E+00 0.2090394000E+00
Br SP
0.2103651000E+01 0.3029029000E+00 -0.2826714000E-01
0.7547050000E+00 -0.2152659000E+00 0.3503065000E+00
0.3005140000E+00 -0.9633941000E+00 0.7182446000E+00
Br SP
0.1090710000E+00 0.1000000000E+01 0.1000000000E+01
Br D
0.6225514000E+02 0.7704229000E-01
0.1731284000E+02 0.3707384000E+00
0.5607915000E+01 0.7097628000E+00
Br D
0.1746486000E+01 1.0000000
Br D
0.4366000000E+00 1.0000000
END
dft
iterations 100
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
convergence nolevelshifting
grid fine
mult 2
end
cosmo
dielec 36.7
end
memory 4800 mb
task dft optimize
task dft freq
task dft energy
Many thanks in advance,
Ester
Edoardo Aprà
Jun 17, 2021, 1:49:22 PM6/17/21
to NWChem Forum
I could not spot any problem in this input file.
The error
movecs_write: failed to open ./ab1_AR_D_0617.movecs
could be due to I/O problems. For example:
- two different jobs trying to use the file ab1_AR_D_0617.movecs,
- the file-system where the ile ab1_AR_D_0617.movecs is located is full or it is experiencing hardware problems
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