Fist neighbor list problem
robinz... at gmail.com
robinz... at gmail.com
Tue Mar 13 06:24:33 UTC 2018
Dear all
I'm first time running cp2k MD of Fist. But always stuck by the
following message:
Calculation of degrees of freedom
Number of
atoms: 207
Number of Intramolecular
constraints: 423
Number of Intermolecular
constraints: 0
Invariants(translation +
rotations): 3
Degrees of
freedom: 195
Restraints Information
Number of Intramolecular
restraints: 0
Number of Intermolecular
restraints: 0
************************** Velocities initialization
**************************
Initial Temperature
330.00 K
COM velocity: -0.000000000000 -0.000000000000
-0.000000000000
*******************************************************************************
*******************************************************************************
*
___ *
* /
\ *
*
[ABORT]
*
* \___/ GEOMETRY wrong or EMAX_SPLINE too
small! *
*
| *
*
O/| *
* /|
| *
* / \
fist_neighbor_lists.F:607 *
*******************************************************************************
===== Routine Calling Stack =====
6 build_neighbor_lists
5 build_fist_neighbor_lists
4 list_control
3 fist_calc_energy_force
2 qs_mol_dyn_low
1 CP2K
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7
Is there anything wrong in the fist_neighbor_lists? (I'm sure that the
Geometry is not wrong as well as emax_spline. and the constraint of atoms
is added by me)
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