Dear NWChem users,
I have compiled a serial version of NWchem 6.1 using the gfortran compiler. I am working in a LINUX64 platform.
I tried running the sample file for water, but receive the following "segmentation fault" error. My input/output files are pasted below.
ERROR:
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:Segmentation Violation error, status=: 11
(rank:0 hostname:r2c4n10 pid:16635):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
0: ARMCI aborting 11 (0xb).
0: ARMCI aborting 11 (0xb).
system error message: Invalid argument
INPUT:
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.43042809 -1.10715266
H 0.00000000 -1.43042809 -1.10715266
end
basis
H library 6-31g
O library 6-31g
end
task scf
OUTPUT:
Northwest Computational Chemistry Package (NWChem) 6.1
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
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 = r2c4n10
program = /tigress-hsm/dkanan/software/nwchem-6.1-gcc/bin/LINUX64/nwchem
date = Tue May 1 16:49:39 2012
compiled = Mon_Apr_30_17:38:24_2012
source = /tigress-hsm/dkanan/software/nwchem-6.1-gcc/
nwchem branch = 6.1
input = water.nw
prefix = h2o.
data base = ./h2o.db
status = startup
nproc = 1
time left = -1s
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
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Water in 6-31g basis set
------------------------
C2V symmetry detected
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 0.22143053
2 H 1.0000 -1.43042809 0.00000000 -0.88572213
3 H 1.0000 1.43042809 0.00000000 -0.88572213
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1949809303
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95720
2 Stretch 1 3 0.95720
3 Bend 2 1 3 104.52019
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11717600
H -0.75695000 0.00000000 -0.46870400
H 0.75695000 0.00000000 -0.46870400
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | a.u.
------------------------------------------------------------------------------
2 H | 1 O | 1.80884 | 1.80884
3 H | 1 O | 1.80884 | 1.80884
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 O | 3 H | 104.52
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31g 2 2 2s
O 6-31g 5 9 3s2p
NWChem SCF Module
-----------------
Water in 6-31g basis set
ao basis = "ao basis"
functions = 13
atoms = 3
closed shells = 5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./h2o.movecs
use symmetry = T
symmetry adapt = T
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31g 2 2 2s
O 6-31g 5 9 3s2p
Symmetry analysis of basis
--------------------------
a1 7
a2 0
b1 4
b2 2
Forming initial guess at 0.5s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.75081731
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:Segmentation Violation error, status=: 11
(rank:0 hostname:r2c4n10 pid:16635):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
0: ARMCI aborting 11 (0xb).
0: ARMCI aborting 11 (0xb).
system error message: Invalid argument
|
