Dear all,
I am facing the same problem even-after exporting BLASOPT from the specified directory (as shown below). There is no error in the make.log file but when executing 'nwchem' executable then the following error is coming:
0:Segmentation Violation error, status=: 11
(rank:0 hostname:n138 pid:6781):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
Please, help me in this regard.
Thanking you all in advance,
Chaitanya.
The complete output is as follows:
Northwest Computational Chemistry Package (NWChem) 6.1.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
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 = n138
program = ../../../nwchem-6.1.1-src/bin/LINUX64/nwchem
date = Sat Oct 13 15:22:02 2012
compiled = Sat_Oct_13_15:04:24_2012
source = /sfs2/home/sandeepkr/sharma/Softwares/nwchem-6.1.1-src
nwchem branch = 6.1.1
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
==============================================================================
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
0:Segmentation Violation error, status=: 11
(rank:0 hostname:n138 pid:6781):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
The original Build file is as follows:
export ENABLE_COMPONENT=yes
export FOPTIMIZE="-O3 -xHost -no-prec-div -funroll-loops -unroll-aggressive"
export COPTIMIZE="-O3 -xHost -no-prec-div -funroll-loops"
MKL_HOME="/sfs1/intel_122010/composerxe-2011.0.084/mkl"
MKL_LIB="$MKL_HOME/lib/intel64"
MKL_INCLUDE="$MKL_HOME/include/intel64"
export HAS_BLAS=yes
export BLASOPT="-L$MKL_LIB -lmkl_blas95_ilp64" # the other existing blas library is libmkl_blas95_lp64
export USE_LAPACK=yes
export USE_SCALAPACK=yes
export SCALAPACK="-i8 -I$MKL_INCLUDE -L$MKL_LIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export LAPACK="-i8 -I$MKL_INCLUDE/intel64/ilp64 -I$MKL_INCLUDE -L$MKL_LIB -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
export USE_MPI=TRUE
export USE_MPIF=TRUE
export USE_MPIF4=TRUE
export MPI_HOME=/opt/hpmpi
export MPI_LOC=$MPI_HOME
export MPI_LIB=$MPI_LOC/lib/linux_amd64
export MPI_INCLUDE=$MPI_LOC/include/64
export LIBMPI='-lmpi'
export FPATH=$FPATH:$MKL_INCLUDE
export NWCHEM_TOP=/sfs2/home/sandeepkr/sharma/Softwares/nwchem-6.1.1-src
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export TCGRSH=/usr/bin/ssh
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