Molcas Forum

korden

Member

Registered: 2018-10-08

Posts: 2

[SOLVED] poly_aniso calculation problem

Dear All,

I am using OpenMolcas.
I wanted to perform a POLY_ANISO calculation of a dinuclear lanthanide cluster.
I have performed two SINGLE_ANISO calculations and generated aniso_1&2.input files
the POLY_ANISO module does not work well

++ ---------   Input file   ---------

&POLY_ANISO
NNEQ
2  T
1  1
2  2
PAIR
1
1 2 0.0
TINT
0.0 300.0 301
HINT
0 5 51
TMAG
5 2.0 3.0 4.0 5.0 10.0
End Of Input

output

POLY_ANISO (OPEN):
by:   Liviu Unugur       (chmlu@nus.edu.sg)
and   Liviu F. Chibotaru (Liviu.Chibotaru@kuleuven.be)
Last updated - 2 July 2018
  READIN: Unexpected End of input file.
 find_aniso_format::  old_aniso_format= F
--- Stop Module: poly_aniso at Fri Jan 28 16:22:46 2022 /rc=-1 ---
*** files: xmldump
    saved to directory /home/korden/calc/molcasfiles/vsh116/poly

err-file output

At line 127 of file /home/korden/OpenMolcas/src/poly_aniso/fetch_init_const.f (unit = 5, file = 'stdin')
Fortran runtime error: Bad repeat count in item 3 of list input

Error termination. Backtrace:
#0  0x7f711178ed5a
#1  0x7f711178f869
#2  0x7f711179054f
#3  0x7f71119c9dbb
#4  0x7f71119cb4c8
#5  0x7f71119cd179
#6  0x7f71119cddc9
#7  0x556e0e30269a
#8  0x556e0e301af2
#9  0x556e0e301768
#10  0x7f71114540b2
#11  0x556e0e3017ad
#12  0xffffffffffffffff

Aborting...
    Timing: Wall=0.10 User=0.00 System=0.00

Thus I am unable to proceed to the POLY_ANISO calculation. May be the problem is in my input, or in openmolcas compilation...
I shall be very grateful if someone can help me in this regard.

Sincerely yours,
Dr. Denis V. Korchagin

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: [SOLVED] poly_aniso calculation problem

According to the documentation (https://molcas.gitlab.io/OpenMolcas/sph … aniso.html) the first line in NNEQ expects 3 values.

korden

Member

Registered: 2018-10-08

Posts: 2

Re: [SOLVED] poly_aniso calculation problem

Thank you so much for reply! I have added "F" to first line of NNEQ and the pointed problem has eleminated.

HAPPY   LANDING !!!   POLY_ANISO ENDED  OK !

Sincerely yours,
Dr. Denis V. Korchagin

Last edited by korden (2022-01-31 14:27:17)