Running a precompiled binary, from this site gives the same error but much sooner.
This time an error is reported creating Global Arrays.
This is with the same mpirun as previously, ie mpich2 compiled with ifort.
I am going to build it again with GNU fortran compiler and see what happens.
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
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dft_main0d: Error creating ga 0
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current input line :
278: task dft energy
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For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0:dft_main0d: Error creating ga:: 0
(rank:0 hostname:j314.jotunn.rhi.hi.is pid:24216):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Invalid argument
APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)
This suggests you are not providing enough memory. Are you setting the memory keyword in the input? If so, 1) what is the size, and 2) how much memory do you have per node? Remember that the memory allocation is per core/processor in a node. And, you need to leave some memory for the operating system.
Bert
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