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


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Clicked A Few Times
10:12:41 AM PDT - Fri, Sep 26th 2014
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
10:42:36 AM PDT - Fri, Sep 26th 2014
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
11:01:27 AM PDT - Fri, Sep 26th 2014
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
11:24:58 AM PDT - Fri, Sep 26th 2014
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

Clicked A Few Times
9:53:39 PM PDT - Mon, Oct 6th 2014
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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