Dear all,
I keep encountering a problem for my analysis. The optimization runs and after a while (for example after some optimization steps) I get this error:
= energy calculation =
======== bundled Grassmann lmbfgs iteration ========
>>> ITERATION STARTED AT Thu May 25 12:32:28 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
Pneb_w_diag: ZHEEV failed 96
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
4:4:Pneb_w_diag: ZHEEV failed:: 96
(rank:4 hostname:c3709.crane.hcc.unl.edu pid:90845):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Pneb_w_diag: ZHEEV failed 96
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
This is my input and it runs fine:
title "mmt dry geometry optimize"
start mmtdry
echo
memory 20480 mb
permanent_dir /lustre/work/chme412/kkoocheki/PPL/perm
scratch_dir /lustre/work/chme412/kkoocheki/PPL/scr
geometry units angstroms center noautosym noautoz print
system crystal
lat_a 5.18d0
lat_b 8.98d0
lat_c 10.00d0
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
symmetry group P1
Al 0.8753 0.3330 0.3321
Mg 0.8753 0.6670 0.3321
Al 0.3753 0.8330 0.3321
Fe 0.3753 0.1670 0.3321
Si 0.5588 0.3290 0.0645
Si 0.5588 0.6710 0.0645
Si 0.6919 0.8290 0.5999
Si 0.6919 0.1710 0.5999
Si 0.0588 0.8290 0.0645
Si 0.0588 0.1710 0.0645
Si 0.1919 0.3290 0.5999
Si 0.1919 0.6710 0.5999
O 0.5134 0.5000 0.0149
O 0.8280 0.7280 0.0000
O 0.8280 0.2720 0.0000
O 0.4954 0.0000 0.2280
O 0.5682 0.6910 0.2231
O 0.5722 0.3090 0.2231
O 0.7373 0.0000 0.6494
O 0.4227 0.2280 0.6642
O 0.4227 0.7720 0.6642
O 0.7553 0.5000 0.4362
O 0.6824 0.1910 0.4412
O 0.6784 0.8090 0.4412
O 0.0134 0.0000 0.0149
O 0.3280 0.2280 0.0000
O 0.3280 0.7720 0.0000
O 0.9954 0.5000 0.2280
O 0.0682 0.1910 0.2231
O 0.0722 0.8090 0.2231
O 0.2373 0.5000 0.6494
O 0.9227 0.7280 0.6642
O 0.9227 0.2720 0.6642
O 0.2553 0.0000 0.4362
O 0.1824 0.6910 0.4412
O 0.1784 0.3090 0.4412
Na 0.6893 0.5000 0.8300
end
set nwpw:cif_filename mmtdry
set includestress .true. # option tells driver to optimize the unit cell
set nwpw:zero_forces .true. # option zeros the forces on the atoms--> only lattice parameters optimized
nwpw
lmbfgs
XC b3lyp-grimme2
dft
mult 1
ewald_rcut 3.0
ewald_ncut 9
monkhorst-pack 2 2 2
cutoff 40.0
end
task pspw energy
driver; clear; maxiter 200; xyz mmtdry; end; task band optimize ignore
and it happens for other input files too.
any ideas?
|