Hi all,
I recently upgraded to the 25Jun07 release of LAMMPS and continued to try and get my restart files up and running.
I noticed that for some reason after restarting, 2 odd things occur (I don’t think these are necessarily new issues though)
- when re-assigning regions, the numbering is not the same for a region based off an intersect command:
original:
Groups
region allatoms block INF INF INF INF INF INF
region interior block 2 18 2 18 2 INF
region exterior intersect 2 allatoms interior side out
group interior region interior
123099 atoms in group interior
group exterior region exterior
69701 atoms in group exterior
restarted (box size is 20x20x60 lattice spacings or 80x80x~240 angstrom):
Groups
region allatoms block INF INF INF INF INF INF units box
region interior block 8 72 8 72 8 INF units box
region exterior intersect 2 allatoms interior side out units box
group interior region interior
123099 atoms in group interior
group exterior region exterior
72340 atoms in group exterior
However, the dump file still indicates there is 192800 atoms (the same for both before and after restarting)… perhaps something is up with the way I am using the intersect command in the restart file?
- fix temp/rescale doesn’t seem to have any effect after restarting. I would imagine its effect should be more pronounced since it is only applied to the exterior region, and after the restart there are more atoms in the exterior (from the above):
original (prior to this an equilibriation period after which a restart file is written and used as the basis for the restarted run)
fix 1 all nve
fix 2 all temp/rescale 1 300.0 300.0 0.5 1.0 region exterior
set PKA velocity to correspond to ~ 10 keV
set atom 192421 vx 109.5108
1 settings made for vx
set atom 192421 vy 301.1547
1 settings made for vy
set atom 192421 vz -2600.8815
1 settings made for vz
Memory usage per processor = 12.7724 Mbytes
Step Temp PotEng TotEng Press Lx Ly Lz
100 630.12875 -1381475.3 -1365771.7 -8151.1659 80 80 241.00353
110 316.36918 -1381457.8 -1373573.5 -13522.539 80 80 241.00353
120 315.64542 -1381439.8 -1373573.5 -13497.301 80 80 241.00353
130 314.84976 -1381420 -1373573.5 -13450.724 80 80 241.00353
140 313.96317 -1381397.9 -1373573.5 -13426.089 80 80 241.00792
150 313.10068 -1381376.4 -1373573.5 -13416.585 80 80 241.00792
160 312.28905 -1381356.2 -1373573.5 -13399.863 80 80 241.00792
170 311.45752 -1381335.4 -1373573.5 -13372.601 80 80 241.00792
180 310.64974 -1381315.3 -1373573.5 -13356.811 80 80 241.00792
190 309.88068 -1381296.1 -1373573.5 -13339.892 80 80 241.01255
200 309.12292 -1381277.3 -1373573.5 -13322.892 80 80 241.01255
Restarted:
fix 1 all nve
fix 2 all temp/rescale 1 300.0 300.0 0.5 1.0 region exterior
set PKA velocity to correspond to ~ 10 keV
set atom 192421 vx 109.5108
1 settings made for vx
set atom 192421 vy 301.1547
1 settings made for vy
set atom 192421 vz -2600.8815
1 settings made for vz
Step Temp PotEng TotEng Press Lx Ly Lz
100 630.12875 -1381475.3 -1365771.7 -8151.1659 80 80 241.00353
110 629.53009 -1381455.6 -1365767 -8108.4845 80 80 241.00353
120 628.46098 -1381429 -1365766.9 -8052.8284 80 80 241.00353
130 627.42029 -1381403 -1365767 -8033.313 80 80 241.00353
140 626.40931 -1381377.8 -1365767 -8002.8135 80 80 241.008
150 625.4768 -1381354.6 -1365767 -7972.4492 80 80 241.008
160 624.53008 -1381331 -1365767 -7941.7513 80 80 241.008
170 623.39271 -1381302.7 -1365767 -7895.743 80 80 241.008
180 621.9946 -1381267.8 -1365767 -7864.2409 80 80 241.01241
190 620.34451 -1381222 -1365762.3 -7838.5596 80 80 241.01241
200 617.74516 -1381157.3 -1365762.3 -7807.4073 80 80 241.01241
Any Ideas? If the whole log file is needed, I can attach those/post them too (they aren’t too big)
Thanks,
Dave
David E. Farrell
Graduate Student
Mechanical Engineering
Northwestern University
email: d-farrell2@…469…