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

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Posts 30
Got struck. Appreciate help

Forum Vet
Threads 10
Posts 1606
Could you try to unset BLASOPT and relink, i.e.
cd $NWCHEM_TOP/src
make link

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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 1606
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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Threads 2
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 1606
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?

Clicked A Few Times
Threads 2
Posts 30
Hi,

Sorry for the delay, I was in a training and could not work on NWChem issue. Please find the below output for your reference and suggestions.

Thanks in advance.

gdb nwchem
GNU gdb (GDB) Red Hat Enterprise Linux (7.2-56.el6)
Copyright (C) 2010 Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law. Type "show copying"
and "show warranty" for details.
This GDB was configured as "x86_64-redhat-linux-gnu".
For bug reporting instructions, please see:
<http://www.gnu.org/software/gdb/bugs/>...
Reading symbols from /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem...done.
(gdb) break exit
Breakpoint 1 at 0x51ade8
(gdb) r testnw2.nw
Starting program: /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem testnw2.nw
Error in re-setting breakpoint 1: Cannot access memory at address 0x51ade8
Error in re-setting breakpoint 1: Cannot access memory at address 0x51ade8
Error in re-setting breakpoint 1: Cannot access memory at address 0x51ade8
process 32044 is executing new program: /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem
Missing separate debuginfos, use: debuginfo-install glibc-2.12-1.80.el6.x86_64
[Thread debugging using libthread_db enabled]
warning: the debug information found in "/usr/lib/debug//usr/lib64/libipathverbs-rdmav2.so.debug" does not match "/usr/lib64/libipathverbs-rdmav2.so" (CRC mismatch).

warning: the debug information found in "/usr/lib/debug/usr/lib64/libipathverbs-rdmav2.so.debug" does not match "/usr/lib64/libipathverbs-rdmav2.so" (CRC mismatch).

warning: the debug information found in "/usr/lib/debug//usr/lib64/libmthca-rdmav2.so.debug" does not match "/usr/lib64/libmthca-rdmav2.so" (CRC mismatch).

warning: the debug information found in "/usr/lib/debug/usr/lib64/libmthca-rdmav2.so.debug" does not match "/usr/lib64/libmthca-rdmav2.so" (CRC mismatch).

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 = /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem
date = Mon Sep 22 19:22:50 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
Edited On 4:43:35 AM PDT - Mon, Sep 22nd 2014 by Sri4mailing

Clicked A Few Times
Threads 2
Posts 30
status = startup
   nproc           =        1
time left = -1s
batch job id = 175075

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



Program received signal SIGSEGV, Segmentation fault.
0x0000000002b69766 in LSteps_Any_Loop4gas_1 ()
Missing separate debuginfos, use: debuginfo-install glibc-2.12-1.80.el6.x86_64 libipathverbs-1.2-4.el6.x86_64 libmthca-1.0.6-3.el6.x86_64 python-libs-2.6.6-29.el6_2.2.x86_64

Forum Vet
Threads 10
Posts 1606
I have just found that the LSteps_Any_Loop4gas_1 symbol comes from the MKL library.
Could you please re-link without any BLASOPT or SCALAPACK setting?

Once you are done,
could you please send me the output of

ldd `which nwchem`
Edited On 1:55:56 PM PDT - Mon, Sep 22nd 2014 by Edoapra

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Threads 2
Posts 30
linking is failing with the below errors:

make[1]: warning: -jN forced in submake: disabling jobserver mode.
gfortran -m64 -ffast-math -fdefault-integer-8 -Warray-bounds -O2 -g -fno-aggressive-loop-optimizations -I. -I/opt/ZIP/nwchem-6.3_gnu//src/include -I/opt/ZIP/nwchem-6.3_gnu//src/tools/install/include -DGFORTRAN -DEXT_INT -DLINUX -DLINUX64 -DCHKUNDFLW -DGCC4 -DGCC46 -DSCALAPACK -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/ZIP/nwchem-6.3_gnu/'" -DNWCHEM_BRANCH="'6.3'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -fdefault-integer-8 -Warray-bounds -O2 -g -fno-aggressive-loop-optimizations -I. -I/opt/ZIP/nwchem-6.3_gnu//src/include -I/opt/ZIP/nwchem-6.3_gnu//src/tools/install/include -DGFORTRAN -DEXT_INT -DLINUX -DLINUX64 -DCHKUNDFLW -DGCC4 -DGCC46 -DSCALAPACK -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/ZIP/nwchem-6.3_gnu/'" -DNWCHEM_BRANCH="'6.3'" -c -o stubs.o stubs.F
gfortran -Wl,--export-dynamic -L/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64 -L/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib -o /opt/ZIP/nwchem-6.3_gnu//bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil /usr//lib64/python2.6/config/libpython2.6.so -l64to32 -llapack -lblas -L/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpichf90 -Wl,-rpath -Wl,/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpich -lopa -lmpl -libmad -lrdmacm -libumad -libverbs -ldl -lrt -lm -lpthread -lnwcutil -lpthread -lutil -ldl
/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib/libga.a(scalapack.o): In function `slexit2_':
scalapack.F:(.text+0x639): undefined reference to `blacs_gridexit_'
/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib/libga.a(scalapack.o): In function `slexit4_':
scalapack.F:(.text+0x671): undefined reference to `blacs_gridexit_'
/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib/libga.a(scalapack.o): In function `slinit3_':
scalapack.F:(.text+0xfaa): undefined reference to `sl_init_'
scalapack.F:(.text+0xfd8): undefined reference to `blacs_gridinfo_'
/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib/libga.a(scalapack.o): In function `slexit_':
scalapack.F:(.text+0x101b): undefined reference to `blacs_gridexit_'
/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib/libga.a(scalapack.o): In function `slexit3_':
scalapack.F:(.text+0x1053): undefined reference to `blacs_gridexit_'
/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib/libga.a(scalapack.o): In function `slinit4_':
scalapack.F:(.text+0x1f1d): undefined reference to `blacs_pinfo_'
scalapack.F:(.text+0x1f4b): undefined reference to `sl_init_'
scalapack.F:(.text+0x1f79): undefined reference to `blacs_gridinfo_'
/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib/libga.a(scalapack.o): In function `slinit2_':
scalapack.F:(.text+0x201d): undefined reference to `blacs_pinfo_'

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Posts 30
I used below script as per your suggestion

  1. !/bin/bash
module load mvapich2_gnu

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

export HAS_BLAS=no
export USE_SCALAPACK=no
export PYTHONHOME=/usr/
export PYTHONVERSION=2.6
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
export NWCHEM_MODULES="all python"
export FOPTIMIZE=-O1

       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 link

Forum Vet
Threads 10
Posts 1606
Please do the following
unset USE_SCALAPACK
unset SCALAPACK
unset SCALAPACK_LIBS
cd $NWCHEM_TOP/src/tools
rm -rf build install
make
cd ..
make link
Edited On 8:51:51 AM PDT - Tue, Sep 23rd 2014 by Edoapra

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again failed with the below error:

gfortran -Wl,--export-dynamic -L/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64 -L/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib -o /opt/ZIP/nwchem-6.3_gnu//bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil /usr//lib64/python2.6/config/libpython2.6.so -l64to32 -llapack -lblas -L/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpichf90 -Wl,-rpath -Wl,/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpich -lopa -lmpl -libmad -lrdmacm -libumad -libverbs -ldl -lrt -lm -lpthread -lnwcutil -lpthread -lutil -ldl

/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libmp2.a(mp2_make_nos.o): In function `mp2_make_nos_':
mp2_make_nos.F:(.text+0x3d1): undefined reference to `ga_pdsyev_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libnwdft.a(dft_main0d.o): In function `dft_main0d_':
dft_main0d.F:(.text+0x10a): undefined reference to `slexit_'
dft_main0d.F:(.text+0x111): undefined reference to `slexit2_'
dft_main0d.F:(.text+0xb54): undefined reference to `ga_cholesky_'
dft_main0d.F:(.text+0xb7e): undefined reference to `ga_llt_i_'
dft_main0d.F:(.text+0x2e32): undefined reference to `ga_llt_i_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libnwdft.a(dft_diagn.o): In function `dft_scaleig_':
dft_diagn.F:(.text+0x17c): undefined reference to `ga_pdsyevr_'
dft_diagn.F:(.text+0x1f0): undefined reference to `ga_pdsyev_'
dft_diagn.F:(.text+0x208): undefined reference to `ga_pdsyevx_'
dft_diagn.F:(.text+0x220): undefined reference to `ga_pdsyevd_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libnwdft.a(dft_diagn.o): In function `dft_scaleig_so_':
dft_diagn.F:(.text+0xc20): undefined reference to `ga_pzheevr_'
dft_diagn.F:(.text+0xcb8): undefined reference to `ga_pzheevd_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libnwdft.a(rt_tddft_init_coulcdfit.o): In function `rt_tddft_init_coulcdfit_':
rt_tddft_init_coulcdfit.F:(.text+0x25a): undefined reference to `ga_cholesky_'
rt_tddft_init_coulcdfit.F:(.text+0x286): undefined reference to `ga_llt_i_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libddscf.a(rhf_dens_mo.o): In function `rhf_dens_to_mo_':
rhf_dens_mo.F:(.text+0x440): undefined reference to `ga_pdsyev_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libddscf.a(scf_lindep.o): In function `scf_lindep_':
scf_lindep.F:(.text+0x110): undefined reference to `ga_pdsyev_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libddscf.a(rohf_canon.o): In function `rohf_canon_sub0_':
rohf_canon.F:(.text+0x35f): undefined reference to `ga_pdsyev_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libddscf.a(rohf_canon.o): In function `rohf_canon_':
rohf_canon.F:(.text+0x1272): undefined reference to `ga_pdsyev_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libddscf.a(uhf.o): In function `uhf_canon_':
uhf.F:(.text+0x1df2): undefined reference to `ga_pdsyev_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libddscf.a(rohf_diis.o):rohf_diis.F:(.text+0x96d): more undefined references to `ga_pdsyev_' follow
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libddscf.a(rohf_diis.o): In function `rohf_diis_solve_':
rohf_diis.F:(.text+0xe57): undefined reference to `ga_pdsygv_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libnwcutil.a(ga_matpow.o): In function `ga_matpow_':
ga_matpow.F:(.text+0x172): undefined reference to `ga_pdsyev_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libnwints.a(int_1edk_ga.o): In function `int_1edk_ga_':
int_1edk_ga.F:(.text+0x257): undefined reference to `ga_cholesky_'
int_1edk_ga.F:(.text+0x270): undefined reference to `ga_llt_i_'
int_1edk_ga.F:(.text+0x289): undefined reference to `ga_cholesky_'
int_1edk_ga.F:(.text+0x341): undefined reference to `ga_pdsyev_'

Forum Vet
Threads 10
Posts 1606
OK
There are still the leftovers of the Scalapack defines. Please do the following
cd $NWCHEM_TOP/src/NWints/dk
touch `egrep -l SCALA *F`
cd ../../nwdft
make
touch `egrep -l SCALA */*F`
make
cd ../ddscf
touch `egrep -l SCALA *F`
make
cd ../util
touch `egrep -l SCALA *F`
make
cd ../mp2_grad
touch `egrep -l SCALA *F`
make
cd ..
make link
Edited On 1:28:11 PM PDT - Thu, Sep 25th 2014 by Edoapra

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Posts 30
Issue again:

gfortran -m64 -ffast-math -fdefault-integer-8 -Warray-bounds -O2 -g -fno-aggressive-loop-optimizations -I. -I/opt/ZIP/nwchem-6.3_gnu//src/include -I/opt/ZIP/nwchem-6.3_gnu//src/tools/install/include -DGFORTRAN -DEXT_INT -DLINUX -DLINUX64 -DCHKUNDFLW -DGCC4 -DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/ZIP/nwchem-6.3_gnu/'" -DNWCHEM_BRANCH="'6.3'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -fdefault-integer-8 -Warray-bounds -O2 -g -fno-aggressive-loop-optimizations -I. -I/opt/ZIP/nwchem-6.3_gnu//src/include -I/opt/ZIP/nwchem-6.3_gnu//src/tools/install/include -DGFORTRAN -DEXT_INT -DLINUX -DLINUX64 -DCHKUNDFLW -DGCC4 -DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/ZIP/nwchem-6.3_gnu/'" -DNWCHEM_BRANCH="'6.3'" -c -o stubs.o stubs.F
gfortran -Wl,--export-dynamic -L/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64 -L/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib -o /opt/ZIP/nwchem-6.3_gnu//bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil /usr//lib64/python2.6/config/libpython2.6.so -l64to32 -llapack -lblas -L/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpichf90 -Wl,-rpath -Wl,/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpich -lopa -lmpl -libmad -lrdmacm -libumad -libverbs -ldl -lrt -lm -lpthread -lnwcutil -lpthread -lutil -ldl
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libnwints.a(int_1edk_ga.o): In function `int_1edk_ga_':
int_1edk_ga.F:(.text+0x257): undefined reference to `ga_cholesky_'
int_1edk_ga.F:(.text+0x270): undefined reference to `ga_llt_i_'
int_1edk_ga.F:(.text+0x289): undefined reference to `ga_cholesky_'
int_1edk_ga.F:(.text+0x341): undefined reference to `ga_pdsyev_'
/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64/libnwints.a(int_1edkso_ga.o): In function `int_1edk_so_ga_':
int_1edkso_ga.F:(.text+0x1fc): undefined reference to `ga_cholesky_'
int_1edkso_ga.F:(.text+0x21e): undefined reference to `ga_llt_i_'
int_1edkso_ga.F:(.text+0x240): undefined reference to `ga_cholesky_'
int_1edkso_ga.F:(.text+0x301): undefined reference to `ga_pdsyev_'
collect2: error: ld returned 1 exit status
make: *** [link] Error 1


This is the code I used:

unset USE_SCALAPACK
unset SCALAPACK
unset SCALAPACK_LIBS
cd $NWCHEM_TOP/src/tools
rm -rf build install
make
cd ..
cd $NWCHEM_TOP/src/NWints/dk
touch `egrep -l SCALA *F`
cd ../../nwdft
make
touch `egrep -l SCALA */*F`
make
cd ../ddscf
touch `egrep -l SCALA *F`
make
cd ../util
touch `egrep -l SCALA *F`
make
cd ../mp2_grad
touch `egrep -l SCALA *F`
make
cd ..
make link

Forum Vet
Threads 10
Posts 1606
My bad
I have missed one "make" command.
Please try the following (should be pretty quick ...)

unset USE_SCALAPACK
unset SCALAPACK
unset SCALAPACK_LIBS

cd $NWCHEM_TOP/src/NWints/dk
touch `egrep -l SCALA *F`
make
cd ../..
make link

Clicked A Few Times
Threads 2
Posts 30
it's successful now. please find the below output:

ldd /app1/centos6.3/gnu/apps/NWChem/bin/nwchem
       linux-vdso.so.1 =>  (0x00007fffcf3ed000)
libpython2.6.so.1.0 => /usr/lib64/libpython2.6.so.1.0 (0x00002b34db3d3000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003f3c400000)
libgfortran.so.3 => /app1/centos6.3/gnu/gcc-4.8.2/lib64/libgfortran.so.3 (0x00002b34db792000)
libm.so.6 => /lib64/libm.so.6 (0x0000003f3b800000)
libmpichf90.so.10 => /app1/centos6.3/gnu/mvapich2-1.9/lib/libmpichf90.so.10 (0x00002b34dbbc1000)
libmpich.so.10 => /app1/centos6.3/gnu/mvapich2-1.9/lib/libmpich.so.10 (0x00002b34dbdc3000)
libopa.so.1 => /app1/centos6.3/gnu/mvapich2-1.9/lib/libopa.so.1 (0x00002b34dc315000)
libmpl.so.1 => /app1/centos6.3/gnu/mvapich2-1.9/lib/libmpl.so.1 (0x00002b34dc516000)
libibmad.so.5 => /usr/lib64/libibmad.so.5 (0x00002b34dc71a000)
librdmacm.so.1 => /usr/lib64/librdmacm.so.1 (0x0000003f3d000000)
libibumad.so.3 => /usr/lib64/libibumad.so.3 (0x0000003f3cc00000)
libibverbs.so.1 => /usr/lib64/libibverbs.so.1 (0x0000003f3c800000)
libdl.so.2 => /lib64/libdl.so.2 (0x0000003f3c000000)
librt.so.1 => /lib64/librt.so.1 (0x00002b34dc933000)
libutil.so.1 => /lib64/libutil.so.1 (0x0000003f3e800000)
libgcc_s.so.1 => /app1/centos6.3/gnu/gcc-4.8.2/lib64/libgcc_s.so.1 (0x00002b34dcb3c000)
libquadmath.so.0 => /app1/centos6.3/gnu/gcc-4.8.2/lib64/libquadmath.so.0 (0x00002b34dcd53000)
libc.so.6 => /lib64/libc.so.6 (0x0000003f3bc00000)
/lib64/ld-linux-x86-64.so.2 (0x0000003f3b400000)

Clicked A Few Times
Threads 2
Posts 30
segmentation fault still occurs:

gdb nwchem
GNU gdb (GDB) Red Hat Enterprise Linux (7.2-56.el6)
Copyright (C) 2010 Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law. Type "show copying"
and "show warranty" for details.
This GDB was configured as "x86_64-redhat-linux-gnu".
For bug reporting instructions, please see:
<http://www.gnu.org/software/gdb/bugs/>...
Reading symbols from /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem...done.
(gdb) break exit
Breakpoint 1 at 0x51ade8
(gdb) r testnw2
Starting program: /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem testnw2
Error in re-setting breakpoint 1: Cannot access memory at address 0x51ade8
Error in re-setting breakpoint 1: Cannot access memory at address 0x51ade8
Error in re-setting breakpoint 1: Cannot access memory at address 0x51ade8
process 15294 is executing new program: /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem
Missing separate debuginfos, use: debuginfo-install glibc-2.12-1.80.el6.x86_64
[Thread debugging using libthread_db enabled]
warning: the debug information found in "/usr/lib/debug//usr/lib64/libipathverbs-rdmav2.so.debug" does not match "/usr/lib64/libipathverbs-rdmav2.so" (CRC mismatch).

warning: the debug information found in "/usr/lib/debug/usr/lib64/libipathverbs-rdmav2.so.debug" does not match "/usr/lib64/libipathverbs-rdmav2.so" (CRC mismatch).

warning: the debug information found in "/usr/lib/debug//usr/lib64/libmthca-rdmav2.so.debug" does not match "/usr/lib64/libmthca-rdmav2.so" (CRC mismatch).

warning: the debug information found in "/usr/lib/debug/usr/lib64/libmthca-rdmav2.so.debug" does not match "/usr/lib64/libmthca-rdmav2.so" (CRC mismatch).

argument  1 = testnw2
Unable to open testnw2 --- appending .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.

Clicked A Few Times
Threads 2
Posts 30
Job information
          ---------------
hostname = atlas5-c01
program = /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem
date = Sat Sep 27 01:10:31 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 = 1
time left = -1s
batch job id = 182048

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



Program received signal SIGSEGV, Segmentation fault.
0x0000000002b69766 in LSteps_Any_Loop4gas_1 ()
Missing separate debuginfos, use: debuginfo-install glibc-2.12-1.80.el6.x86_64 libipathverbs-1.2-4.el6.x86_64 libmthca-1.0.6-3.el6.x86_64 python-libs-2.6.6-29.el6_2.2.x86_64
(gdb) where
  1. 0 0x0000000002b69766 in LSteps_Any_Loop4gas_1 ()
  2. 1 0x0000000004aa2260 in cgeometry_ ()
  3. 2 0x00007fffffffc580 in ?? ()
  4. 3 0x0000000000000000 in ?? ()

Forum Vet
Threads 10
Posts 1606
Please send me the complete output of the following commands

1) unset BLASOPT; make link

2) nm $NWCHEM_TOP/bin/LINUX64/nwchem | grep -i mkl | grep -i dgemm| grep T

3) nm `which nwchem` | grep -i mkl | grep -i dgemm| grep T

4) which nwchem

Clicked A Few Times
Threads 2
Posts 30
unset BLASOPT; make link
make nwchem.o stubs.o
make[1]: warning: -jN forced in submake: disabling jobserver mode.
gfortran -m64 -ffast-math -fdefault-integer-8 -Warray-bounds -O2 -g -fno-aggressive-loop-optimizations -I. -I/opt/ZIP/nwchem-6.3_gnu//src/include -I/opt/ZIP/nwchem-6.3_gnu//src/tools/install/include -DGFORTRAN -DEXT_INT -DLINUX -DLINUX64 -DCHKUNDFLW -DGCC4 -DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/ZIP/nwchem-6.3_gnu/'" -DNWCHEM_BRANCH="'6.3'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -fdefault-integer-8 -Warray-bounds -O2 -g -fno-aggressive-loop-optimizations -I. -I/opt/ZIP/nwchem-6.3_gnu//src/include -I/opt/ZIP/nwchem-6.3_gnu//src/tools/install/include -DGFORTRAN -DEXT_INT -DLINUX -DLINUX64 -DCHKUNDFLW -DGCC4 -DGCC46 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/ZIP/nwchem-6.3_gnu/'" -DNWCHEM_BRANCH="'6.3'" -c -o stubs.o stubs.F
gfortran -Wl,--export-dynamic -L/opt/ZIP/nwchem-6.3_gnu//lib/LINUX64 -L/opt/ZIP/nwchem-6.3_gnu//src/tools/install/lib -o /opt/ZIP/nwchem-6.3_gnu//bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil /usr//lib64/python2.6/config/libpython2.6.so -l64to32 -llapack -lblas -L/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpichf90 -Wl,-rpath -Wl,/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpich -lopa -lmpl -libmad -lrdmacm -libumad -libverbs -ldl -lrt -lm -lpthread -lnwcutil -lpthread -lutil -ldl

which nwchem
/opt/ZIP/nwchem-6.3_gnu/bin/LINUX64/nwchem

no output for nm commands

Forum Vet
Threads 10
Posts 1606
NWCHEM_TOP discrepancy
I see from your link command that
NWCHEM_TOP=/opt/ZIP/nwchem-6.3_gnu
while your output file shows
NWCHEM_TOP=/opt/ZIP/nwchem-6.3/
(you can spot this from the line
source = /opt/ZIP/nwchem-6.3/
)

One more indication that you have been not running the NWChem binary that you have just created is the output line

program = /nfs/app1/centos6.3/gnu/apps/NWChem/bin/nwchem

The line should read, instead

program = /opt/ZIP/nwchem-6.3_gnu/bin/LINUX64/nwchem

You might want to have a look at the scripts/environment you use to run NWChem to be sure that you do use
/opt/ZIP/nwchem-6.3_gnu/bin/LINUX64/nwchem
Edited On 11:58:29 AM PDT - Fri, Sep 26th 2014 by Edoapra

Clicked A Few Times
Threads 2
Posts 30
sorry for the delay.

Finally I could run successfully after compiling and running from the same location i.e. /nfs/app1/centos6.3/gnu/apps/NWChem

I read some where that once the binaries are compiled, I can move to my desired location and run from there, hence I was compiling from /opt/ZIP/nwchem-6.3_gnu/ however this method never worked for me.

Thanks for all the assistance provided to me for the troubleshooting.


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