Dear all,

Recently I developed a fix style for point induced dipole polarization model. The fix style uses post_force method to add additional force to atom->f. It also uses compute_scalar method to return added energy.

The code works fine when I run with 1, 2, 4 cores but it crashes when I run with 16 cores. Previously, someone encountered such problem when they had two fix styles which change the size of simulation box but I only have one fix/npt. Hope someone could give me an advice. Thanks!

Han.

Log file is as the following:

LAMMPS (15 May 2015)

Reading data file …

orthogonal box = (0 0 0) to (19.71 19.71 19.71)

2 by 2 by 4 MPI processor grid

reading atoms …

768 atoms

scanning bonds …

2 = max bonds/atom

scanning angles …

1 = max angles/atom

reading bonds …

512 bonds

reading angles …

256 angles

Finding 1-2 1-3 1-4 neighbors …

Special bond factors lj: 0 0 0

Special bond factors coul: 0 0 0

2 = max # of 1-2 neighbors

1 = max # of 1-3 neighbors

1 = max # of 1-4 neighbors

2 = max # of special neighbors

768 atoms in group tip4p_def

512 atoms in group hydrogen

256 atoms in group oxygen

Finding SHAKE clusters …

0 = # of size 2 clusters

0 = # of size 3 clusters

0 = # of size 4 clusters

256 = # of frozen angles

PPPM initialization …

extracting TIP4P info from pair style

G vector (1/distance) = 0.24176

grid = 15 15 15

stencil order = 5

estimated absolute RMS force accuracy = 0.00261389

estimated relative force accuracy = 7.87164e-06

using double precision FFTs

3d grid and FFT values/proc = 2156 256

Neighbor list info …

5 neighbor list requests

update every 1 steps, delay 0 steps, check yes

master list distance cutoff = 15.3092

Setting up run …

Memory usage per processor = 9.23639 Mbytes

Step Time tt Temp TempAve Press PressAve PEAve_Mo DensAve Volume order

0 0 0 447.29159 0 -23545.674 0 0 0 7657.0216 0.494379

ERROR on proc 7: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 14: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 4: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 5: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 13: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14

ERROR on proc 1: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 6: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 8: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 11: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13

ERROR on proc 10: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 12: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 15: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15

ERROR on proc 0: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 2: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

ERROR on proc 9: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9

ERROR on proc 3: Non-numeric box dimensions - simulation unstable (…/pppm_tip4p.cpp:77)

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3

Input file is as the following: