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LAMMPS (22 Mar 2013)
Scanning data file ...
25 = max angles/atom
88 = max dihedrals/atom
Reading data file ...
orthogonal box = (0 0 0) to (10.4507 6.0874 4.752)
4 by 2 by 2 MPI processor grid
28 atoms
116 angles
272 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
4 atoms in group 1
16 atoms in group 2
4 atoms in group 3
4 atoms in group 4
Replicating atoms ...
orthogonal box = (0 0 0) to (31.3521 18.2622 14.256)
4 by 2 by 2 MPI processor grid
756 atoms
3132 angles
7344 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Ewald initialization ...
G vector (1/distance) = 0.284516
estimated absolute RMS force accuracy = 0.000147646
estimated relative force accuracy = 1.02535e-05
KSpace vectors: actual max1d max3d = 731 10 4630
Setting up minimization ...
Memory usage per processor = 36.3555 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -29439.954 139654.04 110214.08 -1054599.1
43 0 -3.625706e+16 88135.753 -3.625706e+16 -2.3722708e+18
Loop time of 1.14906 on 16 procs for 43 steps with 756 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
110214.082772 -3.62570600766e+16 -3.62570600766e+16
Force two-norm initial, final = 5892.7 1.29073e+31
Force max component initial, final = 355.236 8.16331e+30
Final line search alpha, max atom move = 9.9195e-74 8.0976e-43
Iterations, force evaluations = 43 424
Pair time (%) = 0.652155 (56.7553)
Bond time (%) = 0.0531141 (4.62238)
Kspce time (%) = 0.35794 (31.1505)
Neigh time (%) = 0.00358602 (0.312082)
Comm time (%) = 0.0253774 (2.20853)
Outpt time (%) = 0 (0)
Other time (%) = 0.0568924 (4.9512)
Nlocal: 47.25 ave 56 max 41 min
Histogram: 2 2 1 1 2 4 2 1 0 1
Nghost: 4239.88 ave 4298 max 4175 min
Histogram: 3 2 3 0 0 0 0 0 3 5
Neighs: 49139.7 ave 58021 max 42819 min
Histogram: 2 3 0 2 1 6 0 1 0 1
Total # of neighbors = 786235
Ave neighs/atom = 1039.99
Ave special neighs/atom = 0
Neighbor list builds = 2
Dangerous builds = 0
Ewald initialization ...
G vector (1/distance) = 0.284516
estimated absolute RMS force accuracy = 0.000147646
estimated relative force accuracy = 1.02535e-05
KSpace vectors: actual max1d max3d = 731 10 4630
Setting up run ...
Memory usage per processor = 36.5856 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
43 0 -3.625706e+16 88135.753 -3.625706e+16 -2.3722708e+18 8162.3914
APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)
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LAMMPS (22 Mar 2013)
Scanning data file ...
25 = max angles/atom
88 = max dihedrals/atom
Reading data file ...
orthogonal box = (0 0 0) to (10.4507 6.0874 4.752)
4 by 2 by 2 MPI processor grid
28 atoms
116 angles
272 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
4 atoms in group 1
16 atoms in group 2
4 atoms in group 3
4 atoms in group 4
Replicating atoms ...
orthogonal box = (0 0 0) to (31.3521 18.2622 14.256)
4 by 2 by 2 MPI processor grid
756 atoms
3132 angles
7344 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
Ewald initialization ...
G vector (1/distance) = 0.284516
estimated absolute RMS force accuracy = 0.000147646
estimated relative force accuracy = 1.02535e-05
KSpace vectors: actual max1d max3d = 731 10 4630
Setting up run ...
Memory usage per processor = 36.7132 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -29439.954 139654.04 110214.08 -1054599.1 8162.3914
100 17.156213 -27586.553 82839.726 55254.847 189936.49 7175.6492
ERROR on proc 4: Angle atoms 35 54 45 missing on proc 4 at step 136 (neigh_bond.cpp:168)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
ERROR on proc 1: Angle atoms 511 530 521 missing on proc 1 at step 136 (neigh_bond.cpp:168)
ERROR on proc 5: Angle atoms 539 558 549 missing on proc 5 at step 136 (neigh_bond.cpp:168)
ERROR on proc 6: Angle atoms 203 222 213 missing on proc 6 at step 136 (neigh_bond.cpp:168)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6
ERROR on proc 0: Angle atoms 7 26 17 missing on proc 0 at step 136 (neigh_bond.cpp:168)
ERROR on proc 9: Angle atoms 632 643 627 missing on proc 9 at step 136 (neigh_bond.cpp:168)
ERROR on proc 11: Angle atoms 716 727 711 missing on proc 11 at step 136 (neigh_bond.cpp:168)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11
ERROR on proc 3: Angle atoms 679 698 689 missing on proc 3 at step 136 (neigh_bond.cpp:168)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
ERROR on proc 8: Angle atoms 380 391 375 missing on proc 8 at step 136 (neigh_bond.cpp:168)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
ERROR on proc 12: Angle atoms 72 83 67 missing on proc 12 at step 136 (neigh_bond.cpp:168)
ERROR on proc 13: Angle atoms 576 587 571 missing on proc 13 at step 136 (neigh_bond.cpp:168)
ERROR on proc 2: Angle atoms 175 194 185 missing on proc 2 at step 136 (neigh_bond.cpp:168)
ERROR on proc 10: Angle atoms 464 475 459 missing on proc 10 at step 136 (neigh_bond.cpp:168)
ERROR on proc 14: Angle atoms 240 251 235 missing on proc 14 at step 136 (neigh_bond.cpp:168)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13
ERROR on proc 7: Angle atoms 707 726 717 missing on proc 7 at step 136 (neigh_bond.cpp:168)
ERROR on proc 15: Angle atoms 744 755 739 missing on proc 15 at step 136 (neigh_bond.cpp:168)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15
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