An error occured while computing integrals?

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Just Got Here
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Posts 4
Hi,
I am trying to run a very large HF job (2304gb) but got the following error message below:...any insight would be greatly appreciated, thanks, alex
PS running: Northwest Computational Chemistry Package (NWChem) 6.1.1
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near the top of the output file:

          Memory information
------------------

   heap     =   13107201 doubles =    100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
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in the middle of the output file:

 ao basis        = "ao basis"
functions = 7988
atoms = 42
closed shells = 73
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./vxHFcc-pV6Zaug-cc-pV6Z.movecs
use symmetry = F
symmetry adapt = F


Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H cc-pV6Z 21 126 6s5p4d3f2g1h
S aug-cc-pV6Z 37 298 9s8p6d5f4g3h2i
P aug-cc-pV6Z 37 298 9s8p6d5f4g3h2i
O aug-cc-pV6Z 35 294 8s7p6d5f4g3h2i
N aug-cc-pV6Z 35 294 8s7p6d5f4g3h2i
C aug-cc-pV6Z 35 294 8s7p6d5f4g3h2i
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bottom of output file:

An error occured while computing integrals

Record size in doubles =  65536        No. of integs per rec  =  32766
Max. records in memory = 0 Max. records in file = 742186
No. of bits per label = 16 No. of bits per value = 64


 CHANGE TO DIRECT SCF

 fock_2e_task: write failed with neri=   602829
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while computing integrals
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the particulars of the job submission csh file:

  1. !/bin/csh

  2. Sample PBS script to run an MPI program compiled with Intel
  3. Fortran and SGI-MPI

  4. PBS -l walltime=96:00:00
  5. 256 cpu run using 2 cpus/node
  6. select = # of nodes
  7. ncpus is ALWAYS set to 8!
  8. mpiprocs is the amount of cpus on each node to use
  9. PBS -l select=128:ncpus=8:mpiprocs=2
.
.
.
  1. module load compiler/intel11.1 mpi/sgi-mpi-2.03
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part of the input file:

start filename
title "filename SCF geometry optimization"
echo
charge 0
geometry units angstroms print xyz autosym
S 1.29511 -0.69957 -1.40761
P 2.30606 0.76687 -0.26414
O 3.27151 -0.00258 0.76486
O 1.41496 1.68408 0.46889
N -2.47690 -0.21704 0.19127
C -3.04950 0.92131 0.92719
C -3.39106 -1.22952 -0.35043
C -1.30688 0.05276 -0.62475
C -0.18956 -0.95505 -0.33550
C -2.18197 1.26720 2.14233
C -3.32003 2.18312 0.08637
C -4.06808 -2.03783 0.76077
C -4.43055 -0.70914 -1.35952
C 3.39864 1.55175 -1.47675
C 4.22305 -1.02067 0.40407
C 4.76706 -1.63471 1.67581
H -4.01194 0.57452 1.30436
H -2.75021 -1.92839 -0.89334
H -1.53070 0.04114 -1.69977
H -0.91748 1.04095 -0.39878
H 0.10990 -0.90036 0.70722
H -0.50075 -1.97668 -0.54473
H -2.07999 0.40227 2.79636
H -2.62774 2.08284 2.71382
H -1.18293 1.58267 1.83918
H -3.84848 2.92345 0.68873
H -2.39316 2.64684 -0.25131
H -3.92948 1.96741 -0.78870
H -3.32461 -2.44819 1.44248
H -4.64261 -2.86173 0.33543
H -4.76018 -1.42838 1.34276
H -4.96610 -1.54346 -1.81497
H -5.17061 -0.06941 -0.87753
H -3.95945 -0.14050 -2.16131
H 4.06854 2.22489 -0.94306
H 2.79120 2.12581 -2.17188
H 3.98356 0.81975 -2.03124
H 3.72618 -1.76977 -0.21435
H 5.02655 -0.56706 -0.18091
H 5.50043 -2.40320 1.43020
H 5.25055 -0.88027 2.29438
H 3.96666 -2.09310 2.25425
end

     basis
H library cc-pV6Z
S library aug-cc-pV6Z
P library aug-cc-pV6Z
O library aug-cc-pV6Z
N library aug-cc-pV6Z
C library aug-cc-pV6Z
end

SCF
singlet ; rhf
end

task scf optimize
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Forum Vet
Threads 10
Posts 1632
Alex
Your failure might have been cause by a variety of factors (disk failure, bug in the code, etc ...)
I would follow the advice printed in the output file
CHANGE TO DIRECT SCF
by adding the keyword "direct" in the SCF input section.
For your case, it seems a safer option to switch from disk based SCF to direct SCF.

Cheers, Edo


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