6.6 cosmo segmentation violation

From NWChem

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I just upgraded to 6.6 (Ubuntu package 6.6+r27746-2), and things seemed ok until I tried a COSMO run. My input file:


start job

memory 2500 mb
scratch_dir /scratch

geometry
 N-hi                 -1.84595152    -1.71169857    -0.80468442
 H-hi                 -2.23135939    -2.13842499    -1.63435909
 H-hi                 -2.13056247    -2.19277487     0.03616278
 C-lo                 -1.99497458     1.82126368    -1.89647314
 C-lo                 -1.97147556     0.42852243    -1.94312899
 C-lo                 -1.93620542    -0.32250179    -0.75546229
 C-lo                 -1.93262749     0.35533944     0.47496152
 C-lo                 -1.95743521     1.74856253     0.51065998
 C-lo                 -1.98501983     2.49393120    -0.67116188
 H-lo                 -2.00395507     3.58461879    -0.63815448
 H-lo                 -2.02184088     2.38682430    -2.83047244
 H-lo                 -1.97716709    -0.09286832    -2.90333700
 H-lo                 -1.90489042    -0.22309453     1.40155848
 H-lo                 -1.95262993     2.25741650     1.47728966
end

basis
  N-hi  library def2-tzvp
  H-hi  library def2-tzvp
  C-lo  library def2-svp
  H-lo  library def2-svp
end

dft
  xc m06-2x
  grid fine
  iterations 50
end

cosmo
  dielec 5.6968
end

driver
  maxiter 100
  xyz strct
end

task dft optimize



The job ends in a segmentation violation error at the end of the COSMO gas phase calculation:



   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
     COSMO gas phase
 d= 0,ls=0.0,diis     1   -287.2831281650 -5.58D+02  5.47D-03  5.30D-01   104.3
 Grid integrated density:      50.000013592439
 Requested integration accuracy:   0.10E-06
 d= 0,ls=0.0,diis     2   -287.3369826790 -5.39D-02  1.71D-03  7.43D-02   183.5
 Grid integrated density:      50.000013799568
 Requested integration accuracy:   0.10E-06
 d= 0,ls=0.0,diis     3   -287.3411124499 -4.13D-03  8.21D-04  3.53D-02   262.6
 Grid integrated density:      50.000013805174
 Requested integration accuracy:   0.10E-06
 d= 0,ls=0.0,diis     4   -287.3445806482 -3.47D-03  3.29D-04  1.26D-03   351.3
 Grid integrated density:      50.000013816685
 Requested integration accuracy:   0.10E-06
 d= 0,ls=0.0,diis     5   -287.3447274923 -1.47D-04  1.34D-04  2.06D-04   435.1
 Grid integrated density:      50.000013812989
 Requested integration accuracy:   0.10E-06
  Resetting Diis
 d= 0,ls=0.0,diis     6   -287.3447545517 -2.71D-05  2.41D-05  1.15D-05   538.5
 Grid integrated density:      50.000013813024
 Requested integration accuracy:   0.10E-06
 d= 0,ls=0.0,diis     7   -287.3447558069 -1.26D-06  8.43D-06  9.35D-07   630.1
 Grid integrated density:      50.000013815859
 Requested integration accuracy:   0.10E-06
 d= 0,ls=0.0,diis     8   -287.3447558024  4.49D-09  4.03D-06  1.16D-06   716.6
0:Segmentation Violation error, status=: 11
(rank:0 hostname:BeastOfBurden pid:20235):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0
Last System Error Message from Task 0:: Numerical result out of range
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0 
with errorcode 11.

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.
--------------------------------------------------------------------------
Last System Error Message from Task 1:: Numerical result out of range
[BeastOfBurden:20233] 1 more process has sent help message help-mpi-api.txt / mpi-abort
[BeastOfBurden:20233] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages




When I don't use COSMO, the job succeeds. I tried changing the memory settings, but that didn't help.
As I understand, this package already has the cosmo_meminit-patch applied (if that matters).


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