[CPMD-list] Run error (Fortran error message number is 59)
haider abbas
haiderabbasphy at yahoo.co.in
Fri Jun 2 10:04:49 CEST 2006
Dear cpmd users,
The input file given below shows the following error
on the terminal (with three version cpmd-3.7.2, 3.9.2,
3.11.1).
haider at condor:~/haider/cptest> cpmd.x
1-triade-wfnopt.inp>out-1&
[1] 5608
haider at condor:~/haider/cptest> forrtl: info: Fortran
error message number is 59.forrtl: warning: Could not
open message catalog: ifcore_msg.cat.
forrtl: info: Check environment variable NLSPATH and
protection of /usr/lib/ifcore_msg.cat.
&INFO
catalytic triade subsystem.
initial wavefunction optimization.
&END
&CPMD
OPTIMIZE WAVEFUNCTION
CONVERGENCE ORBITALS
5.0e-6
ODIIS NO_RESET=50
5
MEMORY BIG
SPLINE POINTS
2000
&END
&DFT
FUNCTIONAL BLYP
GC-CUTOFF
5.0e-6
NO EXCHANGE CORRELATION TABLE
&END
&SYSTEM
SYMMETRY
8
ANGSTROM
CELL ABSOLUTE
12.0 8.0 15.0 0.0 0.0 0.0
CHARGE
0.0
DUAL
5.0
CUTOFF
25.0
&END
&ATOMS
CONSTRAINTS
FIX ATOMS
9 12 16 17 20 21 28 47 38 31
END CONSTRAINTS
ISOTOPES
15.9994
14.0067
12.0112
2.0000
*O_VDB_BLYP.psp FORMATTED
LMAX=P
9
*N_VDB_BLYP.psp FORMATTED
LMAX=P
3
*C_VDB_BLYP.psp FORMATTED
LMAX=P
18
*H_VDB_BLYP.psp FORMATTED
LMAX=S
45
&END
however, the output of the same file was obtained some
time earlier and there was no error like this. Also
The many other inputs are running well simultaneously
on the same terminal so i guess this error is not due
to kernel, ifc lib ect.
This is surely due to the input file error, more
precisely in defining the pp file because in a
separate
run when i define the pp file like this
&ATOMS
*O_VDB_BLYP.psp FORMATTED
LMAX=P
1
-0.79953 -1.20587 -0.95332
*H_VDB_BLYP.psp
LMAX=S
2
1.59988 0.51660 -0.41977
-0.80035 0.68927 1.37309
&END
It shows the exactly same above error.
But i did not make any change in the first above file,
and it was used earlier and now in its original form
as it was downloded. This is very strange to me that
the same file after some time giving this error.
I could not fix this error.
I sought you help
yours sincerely
Haider Abbas
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