Dear all,
I got a copy of NWChem 6.0 and compiled on a linux cluster with infiniband connection (OPENIB) using different combinations of compiler and mpi: includes gcc/gfortran, gcc/ifort with intel mpi and openMPI.
I run 2 example jobs in a linux cluster using 4 processor on 4 nodes, and they are fail as described in the following:
(1) "SiC 8 atom cubic cell - geometry and unit cell optimization"; the job fail with the following message
(rank:3 hostname:fuji450 pid:19313):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
geom_cart_coords_get: open geometies: 1
1 geom_cart_coords_get: "geometry" -> "geometry"
geom_cart_coords_get: geometries in last accessed data base: 2
geometry
driverinitial
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load_cellgeometry: geom cart? 0
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current input line :
40: task paw optimize
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There is an error related to the specified geometry
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Here is the input of SiC example
SiC 8 atom cubic cell - geometry and unit cell optimization
(2) "Diamond 8 atom cubic cell - geometry and unit cell optimization", and I got another error :
|S| = 0.14343E-02
pressure = 0.828E-03 au
= 0.244E+00 Mbar
= 0.244E+02 GPa
= 0.240E+06 atm
Writing Crystallographic Information File:./perm/diamond111.opt.cif
- cell not shifted (nwpw:cif_shift_cell .false.)
At line 2482 of file ion.F (unit = 19, file = './perm/diamond111.opt.cif')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
and here is the input
Diamond 8 atom cubic cell - geometry and unit cell optimization
Can anyone tell me what was the problem and provide me a fix? Thanks a lot.
Regards
Dominic Chien
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