LAMMPS (17 Feb 2016-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (-75 -75 -78.8087) to (75 75 78.8087)
4 by 4 by 5 MPI processor grid
WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:478)
reading atoms ...
302599 atoms
reading velocities ...
302599 velocities
scanning bonds ...
4 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning dihedrals ...
24 = max dihedrals/atom
scanning impropers ...
1 = max impropers/atom
reading bonds ...
217524 bonds
reading angles ...
173589 angles
reading dihedrals ...
119700 dihedrals
reading impropers ...
3150 impropers
Finding 1-2 1-3 1-4 neighbors ...
Special bond factors lj: 0 0 0
Special bond factors coul: 0 0 0
4 = max # of 1-2 neighbors
11 = max # of 1-3 neighbors
22 = max # of 1-4 neighbors
26 = max # of special neighbors
Setting atom values ...
1 settings made for image
47565 atoms in group pmma
255033 atoms in group water
1 atoms in group colloid
11989 atoms in group anchoredH_gross
11835 atoms in group anchoredH_net
290764 atoms in group pgroup
290764 atoms in group dilation
35730 atoms in group mobile_pmma
System init for delete_bonds ...
PPPM initialization ...
G vector (1/distance) = 0.213136
grid = 60 60 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0349989
estimated relative force accuracy = 0.000105398
using double precision FFTs
3d grid and FFT values/proc = 7938 2880
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:461)
Neighbor list info ...
3 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 100000, page size: 1000000
master list distance cutoff = 67.3
ghost atom cutoff = 67.3
binsize = 7, bins = 22 22 23
Deleting bonds ...
217524 total bonds, 207144 turned on, 10380 turned off
173589 total angles, 156661 turned on, 16928 turned off
119700 total dihedrals, 99939 turned on, 19761 turned off
3150 total impropers, 2616 turned on, 534 turned off
Finding SHAKE clusters ...
196 = # of size 2 clusters
2597 = # of size 3 clusters
4335 = # of size 4 clusters
85011 = # of frozen angles
PPPM initialization ...
G vector (1/distance) = 0.213136
grid = 60 60 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0349989
estimated relative force accuracy = 0.000105398
using double precision FFTs
3d grid and FFT values/proc = 7938 2880
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:461)
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 2
Memory usage per processor = 346.362 Mbytes
Step a1_temp a2_temp t1[3] Press x y z
0 299.34204 303.63729 62.819085 150.99183 12.300634 28.194317 77.696383
50 300.45133 301.60338 -62.336583 298.87367 12.301865 28.222225 77.691473
100 300.00496 299.36607 48.884504 177.06788 12.300769 28.240573 77.655237
150 300.20562 298.87048 93.351349 346.4014 12.290722 28.252199 77.631304
200 301.00483 300.22204 -75.003251 156.63973 12.276354 28.247832 77.614216
250 300.64012 298.69963 142.00965 226.68435 12.247861 28.230846 77.644048
300 301.03624 299.07371 138.14731 213.54386 12.268519 28.227851 77.636712
350 300.25891 298.7064 174.93284 319.54419 12.221085 28.224924 77.627012
ERROR on proc 59: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 55: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 30: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 34: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 55 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
ERROR on proc 39: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 35: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 49: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 74: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 70: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 45: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 51: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 58: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 53: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 33: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 79: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 75: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 29: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 56: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 25: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 31: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 38: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 69: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 73: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 65: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 10: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 14: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 11: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 71: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 78: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 6: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 19: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 16: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 15: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 13: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 4: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 5: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 66: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 1: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 21: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 24: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 9: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 18: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 3: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 28: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 23: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 20: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 26: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 0: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 60: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 61: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 63: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 64: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 36: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 68: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 76: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 8: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 43: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 44: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 46: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 48: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 40: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 41: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 2: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 17: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 12: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 7: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 37: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 32: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 52: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 22: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 77: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 42: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 57: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 47: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 67: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 62: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 27: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
ERROR on proc 72: Out of range atoms - cannot compute PPPM (../pppm.cpp:1918)
[qb001:90667] 77 more processes have sent help message help-mpi-api.txt / mpi-abort
[qb001:90667] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages