EDIT: sorry - just googled the topic and discovered the binaries won't work with Lion (10.7).
OBTW, it's probably a good idea to add a note to the binaries download section warning Lion users.
I'll build v 6.1 locally, which should solve the problem.
Cheers,
Don Berry
I installed the mac binaries in /usr/local/nwchem/bin and data, set up ~/.nwchemrc as directed (and added /usr/local/nwchem/bin to my path). Then I ran h2o.nw. The log indicates it set up the job fine, but crashed with a system error at the line "task scf".
The log indicated there was no trouble reading my .nwchemrc file or finding the libraries, etc.
Several other test jobs also crashed at the same point.
I'm running Mac OS 10.7 (Lion), and installed the nwchem 6.0 binaries for MacOS.
I'm attaching the log file I captured, and also this output that only went to my console (sys err).
Thanks for any suggestions.
Don Berry
---output to console not in log----
dberry% nwchem n2 >n2.log
Last System Error Message from Task 0:: Bad file descriptor
0: ARMCI aborting 0 (0).
system error message: Bad file descriptor
dberry%
output of h2o.log
argument 1 = h2o.nw
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
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 = zappa.chem.upenn.edu
program = nwchem
date = Wed Apr 25 17:12:45 2012
compiled = Thu_Sep_23_10:06:43_2010
source = /Users/d3p852/Documents/nwchem-6.0
nwchem branch = 6.0
input = h2o.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
==============================================================================
library name resolved from: .nwchemrc
library file name is: </usr/local/nwchem/data/libraries/>
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 0.1s
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
-9.47D+01-6.43D+01-1.39D+01-7.48D+00-1.51D+00-6.10D-01
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.75081731
Renormalizing density from -100.51 to 10
Negative value orthog: -1.8328793707332234
------------------------------------------------------------------------
ga_orthog: negative 4
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
14: task scf
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section: No section for this category
0:0:ga_orthog: negative:: 4
(rank:0 hostname:zappa.chem.upenn.edu pid:9604):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
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