Hi, I’m just wondering if the msst and neb examples are out of date…when I run them I get:
msst:
jbk@…2849…:~/lammps-29Jul11/examples/msst$ lmp_openmpi < in.msst
LAMMPS (29 Jul 2011)
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
1 by 1 by 1 processor grid
Created 23328 atoms
Setting up run …
Memory usage per processor = 16.338 Mbytes
Step Temp E_pair E_mol TotEng Press
0 600 -1943.9014 0 -134.75058 992.06384
10 586.44651 -1917.3971 0 -149.11346 1306.17
20 539.94305 -1778.786 0 -150.72199 2492.7873
30 449.49509 -1506.4706 0 -151.12989 4667.6248
40 331.86049 -1151.7344 0 -151.09164 7379.764
50 258.27083 -929.8024 0 -151.05092 9103.558
60 256.1869 -923.58742 0 -151.1195 9252.9158
70 281.76061 -1000.7367 0 -151.1576 8739.2518
80 300.28534 -1056.589 0 -151.15321 8324.8812
90 305.83368 -1073.3097 0 -151.14426 8175.2478
100 304.06857 -1067.9843 0 -151.14112 8191.234
Loop time of 5.09659 on 1 procs for 100 steps with 23328 atoms
Pair time () = 4.91859 (96.5075)
Neigh time () = 0.0814278 (1.59769)
Comm time () = 0.0224099 (0.439704)
Outpt time () = 0.00116396 (0.022838)
Other time (%) = 0.072999 (1.43231)
Nlocal: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 22235 ave 22235 max 22235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2183715
Ave neighs/atom = 93.6092
Neighbor list builds = 1
Dangerous builds = 0
ERROR: Invalid fix style
neb:
jbk@…2849…:~/lammps-29Jul11/examples/neb$ lmp_openmpi < in.neb.hop1
LAMMPS (29 Jul 2011)
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 processor grid
Created 420 atoms
WARNING: Resetting reneighboring criteria during minimization
Setting up minimization …
Memory usage per processor = 2.47531 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.0336755 0 -3.0336755 -1.5980059 444.44898
36 0 -3.053578 0 -3.053578 -0.59612596 435.6989
Loop time of 0.033787 on 1 procs for 36 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.0336754792 -3.05357589582 -3.05357799449
Force two-norm initial, final = 9.53607 0.433631
Force max component initial, final = 1.46877 0.0402155
Final line search alpha, max atom move = 0.00390625 0.000157092
Iterations, force evaluations = 36 193
Pair time () = 0.031302 (92.645)
Neigh time () = 0.000775337 (2.29478)
Comm time () = 0.000239134 (0.707769)
Outpt time () = 0 (0)
Other time (%) = 0.00147057 (4.35246)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 95 ave 95 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3580 ave 3580 max 3580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 5
Dangerous builds = 0
60 atoms in group lower
360 atoms in group mobile
Setting atom values …
60 settings made for type
21 atoms in group nebatoms
Setting atom values …
21 settings made for type
399 atoms in group nonneb
ERROR: Invalid fix style
brandon