Error Message from Task 0:: No such file or directory

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I'm new to NWChem and facing issue to run a simple test job. the command I used to run NWChem is :
mpirun -np 2 nwchem testnw2.nw >> testnw2.out

I get the below error

mpirun -np 2 nwchem testnw2.nw >> testnw21.out
[proxy:0:0@atlas5-c01] HYDU_create_process (./utils/launch/launch.c:75): execvp error on file nwchem (No such file or directory)
[proxy:0:0@atlas5-c01] HYDU_create_process (./utils/launch/launch.c:75): execvp error on file nwchem (No such file or directory)
[root@atlas5-c01 test2]# cat testnw21.out

=======================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 255
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=======================================================================

Appreciate any help.

Srikanth

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post the output of next commands
1. which nwchem
2. export | grep NWCHEM

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$ which nwchem
/app1/centos6.3/gnu/apps/NWChem/bin/nwchem

$ export |grep NWCHEM
declare -x NWCHEM_BASIS_LIBRARY="/app1/centos6.3/gnu/apps/NWChem/data/libraries/"
declare -x NWCHEM_TOP="/app1/centos6.3/gnu/apps/NWChem"

Forum Vet
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Could you try the following command

mpirun -np 2 /app1/centos6.3/gnu/apps/NWChem/bin/nwchem testnw2.nw

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Hi Edoapra,

I still receive the error. Please see the below output.

$ mpirun -np 2 /app1/centos6.3/gnu/apps/NWChem/bin/nwchem testnw2.nw
argument  1 = testnw2.nw

hdbm_open: open of ./feco5.db failed 0
rtdb_seq_open: hdbm failed to open file ./feco5.db
------------------------------------------------------------------------
start: rtdb_open empty failed 0
------------------------------------------------------------------------
An error occured in the Runtime Database
start: rtdb_open empty failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation

An error occured in the Runtime Database
------------------------------------------------------------------------

For further details see manual section:                                                                                                                                          
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                          
0:0:start: rtdb_open empty failed:: -1
(rank:0 hostname:atlas5-c01 pid:24183):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
(rank:1 hostname:atlas5-c01 pid:24184):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: Invalid argument
Last System Error Message from Task 1:: No such file or directory
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000007, -1) - process 0
[cli_1]: aborting job:
application called MPI_Abort(comm=0x84000004, -1) - process 1

=======================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 255
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=======================================================================
Thanks
Regards
Srikanth
Edited On 9:26:04 PM PDT - Thu, Sep 4th 2014 by Sri4mailing

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Posts 30
sorry I was unable to post the full output.

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Sorry, I noticed the permissions were not set properly for feco5.db, however even after I correct the issue, I'm facing segmentation violation

mpirun -np 2 /app1/centos6.3/gnu/apps/NWChem/bin/nwchem testnw2.nw
argument  1 = testnw2.nw




             Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------


                   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        = atlas5-c01
program = /app1/centos6.3/gnu/apps/NWChem/bin/nwchem
date = Fri Sep 5 12:30:29 2014

   compiled        = Tue_Sep_02_16:48:05_2014
source = /opt/ZIP/nwchem-6.3/
nwchem branch = 6.3
nwchem revision = 24652
ga revision = 10379
input = testnw2.nw
prefix = feco5.
data base = ./feco5.db
status = startup
nproc = 2
time left = -1s
batch job id = 106856

          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
-------------------


0:Segmentation Violation error, status=: 11
(rank:0 hostname:atlas5-c01 pid:27568):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 0:: No such file or directory
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000007, 11) - process 0

=======================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=======================================================================

Forum Vet
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Srikanth
Could you provide details about the installation process of the NWChem executable you are using?

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Posts 30
I used the below script for compilation

  1. !/bin/bash
module load mvapich2_gnu

  1. OPTIONAL environment variables

export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export TCGRSH=/usr/local/bin/ssh
export USE_64TO32=yes
export MRCC_THEORY=TRUE


export HAS_BLAS=yes
export LAPACK_LIB="/app1/centos6.3/gnu/SCIlibs/lib/liblapack.a"
export BLASOPT="/app1/centos6.3/gnu/SCIlibs/lib/libatlas.a"

export USE_SCALAPACK=y
export SCALAPACK="/app1/centos6.3/gnu/SCIlibs/lib/libscalapack.a"
export SCALAPACK_SIZE=4

export NWCHEM_MODULES=all
export PYTHONHOME=/usr/
export PYTHONVERSION=2.6
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
export NWCHEM_MODULES="all python"
export FOPTIMIZE=-O1


export BLASOPT="-L/app1/centos6.3/gnu/SCIlibs/lib -llapack -lf77blas -lcblas -latlas"

  1. MPICH
      export MPI_LOC=/app1/centos6.3/gnu/mvapich2-1.9  #location of mpich

      export MPI_LIB=$MPI_LOC/lib

      export MPI_INCLUDE=$MPI_LOC/include

      export LIBMPI=" -lmpichf90 -Wl,-rpath -Wl,/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpich -lopa -lmpl -libmad -lrdmacm -libumad -libverbs -ldl -lrt -lm -lpthread "

      export MPI_CC=mpicc

      export MPI_CXX=mpicxx

      export USE_MPI=y

      export USE_MPIF=y

      export USE_MPIF4=y

      export MPI_F90=mpiifort

      export FC=mpif90

      export CC=mpicc


export NWCHEM_TOP=/opt/ZIP/nwchem-6.3_gnu/
cd $NWCHEM_TOP/src
export NWCHEM_TARGET=LINUX64

make clean
make 64_to_32
make nwchem_config
make |tee make.log

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Posts 30
Got struck. Appreciate help

Forum Vet
Threads 10
Posts 1619
Could you try to unset BLASOPT and relink, i.e.
cd $NWCHEM_TOP/src
make link

Clicked A Few Times
Threads 2
Posts 30
unfortunately the problem remains the same

mpirun -np 2 nwchem testnw2.nw

argument  1 = testnw2.nw




             Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------


                   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        = atlas5-c01
program = nwchem
date = Thu Sep 11 10:05:32 2014

   compiled        = Thu_Sep_11_09:59:58_2014
source = /opt/ZIP/nwchem-6.3/
nwchem branch = 6.3
nwchem revision = 24652
ga revision = 10379
input = testnw2.nw
prefix = feco5.
data base = ./feco5.db
status = startup
nproc = 2
time left = -1s
batch job id = 128467

          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
-------------------


0:Segmentation Violation error, status=: 11
(rank:0 hostname:atlas5-c01 pid:23525):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 0:: No such file or directory
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000007, 11) - process 0

=======================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=======================================================================

Forum Vet
Threads 10
Posts 1619
serial execution
What happens i you try to run a single process, i.e. the command
nwchem testnw2

Could you also post the content of testnw2.nw

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Posts 30
Same segmentation Violation error:

NWChem Input Module
-------------------


0:Segmentation Violation error, status=: 11
(rank:0 hostname:atlas5-c01 pid:1553):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 0:: No such file or directory
[unset]: aborting job:
application called MPI_Abort(comm=0x84000001, 11) - process 0

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Posts 30
$ cat testnw2.nw
start feco5

  1. Fe(CO)5 ... there are two symmetry distinct types of CO molecules

geometry units au
 symmetry group d3h

 fe 0.0 0.0 0.0

 c 0.0 0.0 3.414358
o 0.0 0.0 5.591323

 c 2.4417087 2.4417087 0.0
o 3.9810552 3.9810552 0.0
end

basis
 fe library 3-21g
o library 3-21g
c library 3-21g
end

basis "cd basis"
 o library "DGauss A1 DFT Coulomb Fitting"
c library "DGauss A1 DFT Coulomb Fitting"
fe library "DGauss A1 DFT Coulomb Fitting"
end

dft
 xc becke88 lyp
end

task dft

Forum Vet
Threads 10
Posts 1619
gdb
Could you try to run it through the gdb debugger?
Instructions

1) gdb nwchem
2) break exit
3) r testnw2
4) where

Could you please send me the output you will be getting?


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