scratch directory not accessible


Clicked A Few Times
Hello, all.

I'm compiling NWChem in an intel machine using ics(intel cluster studio) package.

The compile was successful, yet an error message halts the calculation.

It is the same situation either running in parallel or in background directly.

Here's my output.

Command: /home/kmh603/programs/nwchem-6.1/bin/LINUX64/nwchem simple.nw

Result:

argument  1 = simple.nw



======================== echo of input deck ========================
start simple
echo

geometry noautosym units angstrom
 O  -0.702196054  -0.056060256  0.009942262
H -1.022193224 0.846775782 -0.011488714
H 0.257521062 0.042121496 0.005218999
O 2.220871067 0.026716792 0.000620476
H 2.597492682 -0.411663274 0.766744858
H 2.593135384 -0.449496183 -0.744782026
end

memory 1000 mb

charge 0

BASIS SPHERICAL
 O   library  aug-cc-pvqz
H library aug-cc-pvqz
end

DFT
 XC  XPBE96 CPBE96
END

TASK DFT energy

====================================================================


 could not open a file in scratch directory:
------------------------------------------------------------------------
Fatal Error: scratch directory not accessible 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0: TASK DFT energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation


For further details see manual section:




0:0:Fatal Error: scratch directory not accessible:: 911
(rank:0 hostname:jarvis pid:32486):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: No such file or directory
application called MPI_Abort(comm=0x84000001, 911) - process 0


Same error occurs if I set SCRATCH_DIR in the input file like this:

could not open a file in scratch directory: /home/kmh603/nwchem

Also it fails if I use the command:
mpirun -np (either 1 or whatever number) /home/kmh603/programs/nwchem-6.1/bin/LINUX64/nwchem simple.nw

I'm not sure why it fails to find only scratch directory.
I think it should be a problem due to compile not permission because it was faild even in my own directory.

Setup for compile environment is as below:

setenv NWCHEM_TOP /home/kmh603/programs/nwchem-6.1
setenv NWCHEM_TARGET LINUX64
setenv ARMCI_NETWORK MPI-TS
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC ${I_MPI_ROOT}
setenv MPI_LIB $MPI_LOC/lib64
setenv MPI_INCLUDE $MPI_LOC/include64
setenv LIBMPI "-lmpigf -lmpigi -lmpi_ilp64 -lmpi"
setenv NWCHEM_MODULES "qm"
setenv CC 'mpicc -cc=icc'
setenv FC 'mpif90 -f90=ifort'
setenv BLASOPT "-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -liomp5"

and

$I_MPI_ROOT="/appl/intel/impi/4.0.3.008"
$MKLROOT="/appl/intel/composer_xe_2011_sp1.6.233/mkl"
mpif90="/appl/intel/impi/4.0.3.008/intel64/bin/mpif90"

I'm a novice at compiling, so any question or advice on my compiling setup will be helpful for me.
Thanks in advance.

Forum Vet
What is the output of the commands

ls -l simple*
df .

Clicked A Few Times
Here are the outputs of the commands.

ls -l

-rw-r--r-- 1 kmh603 users 994 Dec 11 21:01 simple.cs
-rw-r--r-- 1 kmh603 users 504 Dec 11 21:07 simple.nw
-rw-rw-r-- 1 kmh603 users 5814 Dec 11 21:01 simple.out

df .

Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sdb1 14418129792 916313312 12769417276 7% /home

Forum Vet
I have no way to detect what is causing this failure.
Could you please download nwchem 6.5 and installing setting the env. variables USE_NOIO=1

http://nwchemgit.github.io/index.php/Download

http://nwchemgit.github.io/index.php/Compiling_NWChem#Adding_optional_environmental_variable...

Clicked A Few Times
Still problem...

[kmh603@jarvis ~/nwchem]$ ~/programs/Nwchem-6.5/bin/LINUX64/nwchem simple.nw
argument  1 = simple.nw



======================== echo of input deck ========================
start simple
echo

geometry noautosym units angstrom
 O  -0.702196054  -0.056060256  0.009942262
H -1.022193224 0.846775782 -0.011488714
H 0.257521062 0.042121496 0.005218999
O 2.220871067 0.026716792 0.000620476
H 2.597492682 -0.411663274 0.766744858
H 2.593135384 -0.449496183 -0.744782026
end

memory 1000 mb

charge 0

BASIS SPHERICAL
 O   library  aug-cc-pvqz
H library aug-cc-pvqz
end

DFT
 XC  XPBE96 CPBE96
END

TASK DFT energy

====================================================================


 could not open a file in scratch directory:
------------------------------------------------------------------------
Fatal Error: scratch directory not accessible 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0: TASK DFT energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                                                       
0:Fatal Error: scratch directory not accessible:Received an Error in Communication
application called MPI_Abort(comm=0x84000000, 911) - process 0

Clicked A Few Times
Access authority problem
After some tests, I've found that the problem I told you may be due to some access authority issues.
If I run the program as a root ID, NWChem successfully runs.
However, when I run the program as my own ID, NWChem fails to run.
Even though I chmod 777 to the directories where input and scratch folders are, NWChem fails to run.
If you think you need additional information to solve, please let me know.
Thanks in advance.

Clicked A Few Times
Maybe there's some problems with OS.
The same problem occurs in other servers using the RedHat 6.4, while they were successful to run NWChem using the RedHat 5.x and 6.1.


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