Hello,
I recently compiled the new NWChem 7.0.0 version on Mac OS. All the example input files run successfully, but when I try a larger system, I am getting "dneadiag: ysyev err.ne.0" as an error. I tried increasing the memory keyword in the input file, but that doesn't fix the problem. I attached my output file. Any help is appreciated!
argument 1 = opt.nw
NWChem w/ OpenMP: maximum threads = 16
======================== echo of input deck ========================
echo
start Au
memory 2000 mb
scratch_dir ./scratch
permanent_dir ./
charge 0
GEOMETRY center noautosym noautoz print xyz
system crystal
lat_a 8.65499
lat_b 8.65499
lat_c 41.77795
alpha 90.0
beta 90.0
gamma 60.0
end
Au 0.11111 0.11111 0.35904
Au 0.44445 0.11111 0.35904
Au 0.77778 0.11111 0.35904
Au 0.11111 0.44444 0.35904
Au 0.44443 0.44444 0.35904
Au 0.77778 0.44444 0.35904
Au 0.11111 0.77778 0.35904
Au 0.44444 0.77778 0.35904
Au 0.77778 0.77778 0.35904
Au 0.88889 0.22222 0.41543
Au 0.22223 0.22222 0.41543
Au 0.55556 0.22222 0.41543
Au 0.88888 0.55556 0.41543
Au 0.22222 0.55556 0.41543
Au 0.55555 0.55556 0.41543
Au 0.88889 0.88889 0.41543
Au 0.22222 0.88889 0.41543
Au 0.55556 0.88889 0.41543
Au 0.00000 0.00000 0.47181
Au 0.33333 0.00000 0.47181
Au 0.66667 0.00000 0.47181
Au 0.00000 0.33334 0.47181
Au 0.33333 0.33334 0.47181
Au 0.66667 0.33334 0.47181
Au 0.00000 0.66667 0.47181
Au 0.33333 0.66667 0.47181
Au 0.66667 0.66667 0.47181
Au 0.11110 0.11112 0.52878
Au 0.44444 0.11112 0.52878
Au 0.77778 0.11111 0.52878
Au 0.11112 0.44445 0.52878
Au 0.44445 0.44445 0.52878
Au 0.77779 0.44445 0.52878
Au 0.11112 0.77778 0.52878
Au 0.44444 0.77778 0.52878
Au 0.77777 0.77778 0.52878
Au 0.88889 0.22222 0.58543
Au 0.22222 0.22222 0.58543
Au 0.55555 0.22222 0.58543
Au 0.88888 0.55556 0.58543
Au 0.22223 0.55556 0.58543
Au 0.55556 0.55556 0.58543
Au 0.88889 0.88889 0.58544
Au 0.22222 0.88889 0.58543
Au 0.55556 0.88889 0.58543
Au 0.00000 0.00000 0.64340
Au 0.33333 0.00001 0.64340
Au 0.66667 0.00000 0.64340
Au 0.00000 0.33334 0.64340
Au 0.33333 0.33334 0.64340
Au 0.66667 0.33334 0.64340
Au 0.00000 0.66667 0.64340
Au 0.33333 0.66667 0.64340
Au 0.66667 0.66667 0.64340
end
constraints
fix atom 1:27
end
nwpw
cutoff 30 #hartree
xc pbe96-grimme4
mult 1
cg #minimizer
ewald_rcut 3.0
ewald_ncut 9
tolerances 1.0e-7 1.0e-7
end
driver
maxiter 500
xyz Au
end
set nwpw:cif_filename Au
task pspw optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2019
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = Jacobs-MacBook-Pro.local
program = /Users/florianj/Documents/nwchem-7.0.0/bin/MACX64/nwchem
date = Thu Mar 12 20:14:20 2020
compiled = Thu_Mar_12_13:12:47_2020
source = /Users/florianj/Documents/nwchem-7.0.0
nwchem branch = 7.0.0
nwchem revision = 2c9a1c7c
ga revision = 5.7.1
use scalapack = F
input = opt.nw
prefix = Au.
data base = .//Au.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 65535996 doubles = 500.0 Mbytes
stack = 65536001 doubles = 500.0 Mbytes
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
total = 262143997 doubles = 2000.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = ./
0 scratch = ./scratch
NWChem Input Module
-------------------
!!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!!
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Au 79.0000 0.83281847 1.44248391 14.99995517
2 Au 79.0000 3.33134885 2.88501109 14.99995517
3 Au 79.0000 5.82980426 4.32749500 14.99995517
4 Au 79.0000 0.83281847 4.32745173 14.99995517
5 Au 79.0000 3.33119894 5.76989236 14.99995517
6 Au 79.0000 5.82980426 7.21246282 14.99995517
7 Au 79.0000 0.83281847 7.21250609 14.99995517
8 Au 79.0000 3.33127389 8.65499000 14.99995517
9 Au 79.0000 5.82980426 10.09751718 14.99995517
10 Au 79.0000 6.66262274 5.76997891 17.35581377
11 Au 79.0000 1.66571190 2.88501109 17.35581377
12 Au 79.0000 4.16416732 4.32749500 17.35581377
13 Au 79.0000 6.66254778 8.65499000 17.35581377
14 Au 79.0000 1.66563695 5.77002218 17.35581377
15 Au 79.0000 4.16409236 7.21250609 17.35581377
16 Au 79.0000 6.66262274 11.54000109 17.35581377
17 Au 79.0000 1.66563695 8.65499000 17.35581377
18 Au 79.0000 4.16416732 10.09751718 17.35581377
19 Au 79.0000 0.00000000 0.00000000 19.71125459
20 Au 79.0000 2.49845542 1.44248391 19.71125459
21 Au 79.0000 4.99698579 2.88501109 19.71125459
22 Au 79.0000 0.00000000 2.88505437 19.71125459
23 Au 79.0000 2.49845542 4.32753827 19.71125459
24 Au 79.0000 4.99698579 5.77006546 19.71125459
25 Au 79.0000 0.00000000 5.77002218 19.71125459
26 Au 79.0000 2.49845542 7.21250609 19.71125459
27 Au 79.0000 4.99698579 8.65503327 19.71125459
28 Au 79.0000 0.83274352 1.44252718 22.09134440
29 Au 79.0000 3.33127389 2.88505437 22.09134440
30 Au 79.0000 5.82980426 4.32749500 22.09134440
31 Au 79.0000 0.83289343 4.32758155 22.09134440
32 Au 79.0000 3.33134885 5.77006546 22.09134440
33 Au 79.0000 5.82987922 7.21259264 22.09134440
34 Au 79.0000 0.83289343 7.21254937 22.09134440
35 Au 79.0000 3.33127389 8.65499000 22.09134440
36 Au 79.0000 5.82972931 10.09747391 22.09134440
37 Au 79.0000 6.66262274 5.76997891 24.45806527
38 Au 79.0000 1.66563695 2.88496782 24.45806527
39 Au 79.0000 4.16409236 4.32745173 24.45806527
40 Au 79.0000 6.66254778 8.65499000 24.45806527
41 Au 79.0000 1.66571190 5.77006546 24.45806527
42 Au 79.0000 4.16416732 7.21254937 24.45806527
43 Au 79.0000 6.66262274 11.54000109 24.45848305
44 Au 79.0000 1.66563695 8.65499000 24.45806527
45 Au 79.0000 4.16416732 10.09751718 24.45806527
46 Au 79.0000 0.00000000 0.00000000 26.87993303
47 Au 79.0000 2.49845542 1.44257046 26.87993303
48 Au 79.0000 4.99698579 2.88501109 26.87993303
49 Au 79.0000 0.00000000 2.88505437 26.87993303
50 Au 79.0000 2.49845542 4.32753827 26.87993303
51 Au 79.0000 4.99698579 5.77006546 26.87993303
52 Au 79.0000 0.00000000 5.77002218 26.87993303
53 Au 79.0000 2.49845542 7.21250609 26.87993303
54 Au 79.0000 4.99698579 8.65503327 26.87993303
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 7.495 4.327 0.000 >
a2=< 0.000 8.655 0.000 >
a3=< 0.000 0.000 41.778 >
a= 8.655 b= 8.655 c= 41.778
alpha= 90.000 beta= 90.000 gamma= 60.000
omega= 2710.3
reciprocal lattice vectors in a.u.
b1=< 0.444 0.000 -0.000 >
b2=< -0.222 0.384 -0.000 >
b3=< 0.000 0.000 0.080 >
Atomic Mass
-----------
Au 196.966600
XYZ format geometry
-------------------
54
geometry
Au 0.83281847 1.44248391 14.99995517
Au 3.33134885 2.88501109 14.99995517
Au 5.82980426 4.32749500 14.99995517
Au 0.83281847 4.32745173 14.99995517
Au 3.33119894 5.76989236 14.99995517
Au 5.82980426 7.21246282 14.99995517
Au 0.83281847 7.21250609 14.99995517
Au 3.33127389 8.65499000 14.99995517
Au 5.82980426 10.09751718 14.99995517
Au 6.66262274 5.76997891 17.35581377
Au 1.66571190 2.88501109 17.35581377
Au 4.16416732 4.32749500 17.35581377
Au 6.66254778 8.65499000 17.35581377
Au 1.66563695 5.77002218 17.35581377
Au 4.16409236 7.21250609 17.35581377
Au 6.66262274 11.54000109 17.35581377
Au 1.66563695 8.65499000 17.35581377
Au 4.16416732 10.09751718 17.35581377
Au 0.00000000 0.00000000 19.71125459
Au 2.49845542 1.44248391 19.71125459
Au 4.99698579 2.88501109 19.71125459
Au 0.00000000 2.88505437 19.71125459
Au 2.49845542 4.32753827 19.71125459
Au 4.99698579 5.77006546 19.71125459
Au 0.00000000 5.77002218 19.71125459
Au 2.49845542 7.21250609 19.71125459
Au 4.99698579 8.65503327 19.71125459
Au 0.83274352 1.44252718 22.09134440
Au 3.33127389 2.88505437 22.09134440
Au 5.82980426 4.32749500 22.09134440
Au 0.83289343 4.32758155 22.09134440
Au 3.33134885 5.77006546 22.09134440
Au 5.82987922 7.21259264 22.09134440
Au 0.83289343 7.21254937 22.09134440
Au 3.33127389 8.65499000 22.09134440
Au 5.82972931 10.09747391 22.09134440
Au 6.66262274 5.76997891 24.45806527
Au 1.66563695 2.88496782 24.45806527
Au 4.16409236 4.32745173 24.45806527
Au 6.66254778 8.65499000 24.45806527
Au 1.66571190 5.77006546 24.45806527
Au 4.16416732 7.21254937 24.45806527
Au 6.66262274 11.54000109 24.45848305
Au 1.66563695 8.65499000 24.45806527
Au 4.16416732 10.09751718 24.45806527
Au 0.00000000 0.00000000 26.87993303
Au 2.49845542 1.44257046 26.87993303
Au 4.99698579 2.88501109 26.87993303
Au 0.00000000 2.88505437 26.87993303
Au 2.49845542 4.32753827 26.87993303
Au 4.99698579 5.77006546 26.87993303
Au 0.00000000 5.77002218 26.87993303
Au 2.49845542 7.21250609 26.87993303
Au 4.99698579 8.65503327 26.87993303
fixed atoms : 1 2 3 4
5 6 7 8
9 10 11 12
13 14 15 16
17 18 19 20
21 22 23 24
25 26 27
no springs found
no bondings springs found
no bondings springs found
no dihedral springs found
NWChem Constraints Module
-------------------------
General Information
-------------------
fixed atoms : 1 2 3 4
5 6 7 8
9 10 11 12
13 14 15 16
17 18 19 20
21 22 23 24
25 26 27
no springs found
no bondings springs found
no bondings springs found
no dihedral springs found
NWChem Geometry Optimization
----------------------------
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 500
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using old Hessian from previous optimization
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Au 79.0000 0.83281847 1.44248391 14.99995517
2 Au 79.0000 3.33134885 2.88501109 14.99995517
3 Au 79.0000 5.82980426 4.32749500 14.99995517
4 Au 79.0000 0.83281847 4.32745173 14.99995517
5 Au 79.0000 3.33119894 5.76989236 14.99995517
6 Au 79.0000 5.82980426 7.21246282 14.99995517
7 Au 79.0000 0.83281847 7.21250609 14.99995517
8 Au 79.0000 3.33127389 8.65499000 14.99995517
9 Au 79.0000 5.82980426 10.09751718 14.99995517
10 Au 79.0000 6.66262274 5.76997891 17.35581377
11 Au 79.0000 1.66571190 2.88501109 17.35581377
12 Au 79.0000 4.16416732 4.32749500 17.35581377
13 Au 79.0000 6.66254778 8.65499000 17.35581377
14 Au 79.0000 1.66563695 5.77002218 17.35581377
15 Au 79.0000 4.16409236 7.21250609 17.35581377
16 Au 79.0000 6.66262274 11.54000109 17.35581377
17 Au 79.0000 1.66563695 8.65499000 17.35581377
18 Au 79.0000 4.16416732 10.09751718 17.35581377
19 Au 79.0000 0.00000000 0.00000000 19.71125459
20 Au 79.0000 2.49845542 1.44248391 19.71125459
21 Au 79.0000 4.99698579 2.88501109 19.71125459
22 Au 79.0000 0.00000000 2.88505437 19.71125459
23 Au 79.0000 2.49845542 4.32753827 19.71125459
24 Au 79.0000 4.99698579 5.77006546 19.71125459
25 Au 79.0000 0.00000000 5.77002218 19.71125459
26 Au 79.0000 2.49845542 7.21250609 19.71125459
27 Au 79.0000 4.99698579 8.65503327 19.71125459
28 Au 79.0000 0.83274352 1.44252718 22.09134440
29 Au 79.0000 3.33127389 2.88505437 22.09134440
30 Au 79.0000 5.82980426 4.32749500 22.09134440
31 Au 79.0000 0.83289343 4.32758155 22.09134440
32 Au 79.0000 3.33134885 5.77006546 22.09134440
33 Au 79.0000 5.82987922 7.21259264 22.09134440
34 Au 79.0000 0.83289343 7.21254937 22.09134440
35 Au 79.0000 3.33127389 8.65499000 22.09134440
36 Au 79.0000 5.82972931 10.09747391 22.09134440
37 Au 79.0000 6.66262274 5.76997891 24.45806527
38 Au 79.0000 1.66563695 2.88496782 24.45806527
39 Au 79.0000 4.16409236 4.32745173 24.45806527
40 Au 79.0000 6.66254778 8.65499000 24.45806527
41 Au 79.0000 1.66571190 5.77006546 24.45806527
42 Au 79.0000 4.16416732 7.21254937 24.45806527
43 Au 79.0000 6.66262274 11.54000109 24.45848305
44 Au 79.0000 1.66563695 8.65499000 24.45806527
45 Au 79.0000 4.16416732 10.09751718 24.45806527
46 Au 79.0000 0.00000000 0.00000000 26.87993303
47 Au 79.0000 2.49845542 1.44257046 26.87993303
48 Au 79.0000 4.99698579 2.88501109 26.87993303
49 Au 79.0000 0.00000000 2.88505437 26.87993303
50 Au 79.0000 2.49845542 4.32753827 26.87993303
51 Au 79.0000 4.99698579 5.77006546 26.87993303
52 Au 79.0000 0.00000000 5.77002218 26.87993303
53 Au 79.0000 2.49845542 7.21250609 26.87993303
54 Au 79.0000 4.99698579 8.65503327 26.87993303
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 7.495 4.327 0.000 >
a2=< 0.000 8.655 0.000 >
a3=< 0.000 0.000 41.778 >
a= 8.655 b= 8.655 c= 41.778
alpha= 90.000 beta= 90.000 gamma= 60.000
omega= 2710.3
reciprocal lattice vectors in a.u.
b1=< 0.444 0.000 -0.000 >
b2=< -0.222 0.384 -0.000 >
b3=< 0.000 0.000 0.080 >
Atomic Mass
-----------
Au 196.966600
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Mar 12 20:14:20 2020 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: </Users/florianj/Documents/nwchem-7.0.0/src/nwpw/libraryps/>
Generating 1d pseudopotential for Au
Generated formatted_filename: .//Au.vpp
random planewave guess, initial psi:Au.movecs
- spin, nalpha, nbeta: 1 297 0
input psi filename:.//Au.movecs
Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
- exact norm=0.297000E+03 norm=0.193550E+03 corrected norm=0.297000E+03 (error=0.103450E+03)
Fixed ion positions: 1 2 3 4 5 6 7 8 9 10
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21 22 23 24 25 26 27
number of processors used: 1
processor grid : 1 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 16
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
dispersion correction= Grimme4
elements involved in the cluster:
1: Au valence charge: 11.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 0
number of non-local projections: 8
semicore corrections included : 1.200 (radius) 9.350 (charge)
cutoff = 2.076 3.097 1.926
total charge: 0.000
atomic composition:
Au : 54
number of electrons: spin up= 297 ( 297 per task) down= 297 ( 297 per task) (Fourier space)
number of orbitals : spin up= 297 ( 297 per task) down= 297 ( 297 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 14.164 8.178 0.000 >
a2=< 0.000 16.356 0.000 >
a3=< 0.000 0.000 78.949 >
reciprocal: b1=< 0.444 0.000 -0.000 >
b2=< -0.222 0.384 -0.000 >
b3=< 0.000 0.000 0.080 >
lattice: a= 16.356 b= 16.356 c= 78.949
alpha= 90.000 beta= 90.000 gamma= 60.000
omega= 18289.7
density cutoff= 20.000 fft= 30x 30x160( 37558 waves 37558 per task)
wavefnc cutoff= 10.000 fft= 30x 30x160( 13848 waves 13848 per task)
Ewald summation: cut radius= 3.00 and 9
Madelung Wigner-Seitz= -1.62233456 (alpha= -2.61519026 rs=16.34454865)
technical parameters:
time step= 5.80 fictitious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
Energy Calculation
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Thu Mar 12 20:14:39 2020 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
95: task pspw optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
95: task pspw optimize
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
95: task pspw optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
current input line :
current input line :
95: task pspw optimize
For further details see manual section: No section for this category
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
95: task pspw optimize
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
------------------------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
95: task pspw optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section: No section for this category
current input line :
current input line :
95: task pspw optimize
current input line :
95: task pspw optimize
------------------------------------------------------------------------
For further details see manual section: No section for this category
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
95: task pspw optimize
------------------------------------------------------------------------
current input line :
95: task pspw optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For further details see manual section: No section for this category
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
dneadiag: ysyev err.ne.0 5910703168
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
------------------------------------------------------------------------
current input line :
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section: No section for this category
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
95: task pspw optimize
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
------------------------------------------------------------------------
dneadiag: ysyev err.ne.0 5910703168
For further details see manual section: No section for this category
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95: task pspw optimize
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current input line :
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current input line :
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section: No section for this category
95: task pspw optimize
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95: task pspw optimize
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
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This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
95: task pspw optimize
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This error has not yet been assigned to a category
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This error has not yet been assigned to a category
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For further details see manual section: No section for this category
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section: No section for this category
This error has not yet been assigned to a category
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section: No section for this category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section: No section for this category
For further details see manual section: No section for this category
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section: No section for this category
For further details see manual section: No section for this category
For further details see manual section: No section for this category
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