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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