Hi everyone,
I am running a simulation and observe a kinetic energy shift between runs
this is a part of the log file of my simulation. after the following run start, the kinetic energy shift up. what may be the reason? Between two runs, I only add dump command without changing any properties.
37042000 2051553 8000 1.8031785e-11 1.3293097e-05 0.00027008098 0.072489613 0.0014499538 0.61444194 0.00013761454
37043000 2051330.9 8000 1.9865993e-11 1.3293097e-05 0.00027008098 0.072489614 0.0014499539 0.61444194 0.00016278662
37044000 2051325.3 8000 2.1166837e-11 1.3293097e-05 0.00027008098 0.072489614 0.0014499539 0.61444194 0.00019423673
37045000 2050993.2 8000 2.1061128e-11 1.3293097e-05 0.00027008098 0.072489614 0.0014499539 0.61444194 0.00022156915
37046000 2051338.3 8000 1.9763429e-11 1.3293097e-05 0.00027008098 0.072489615 0.0014499539 0.61444193 0.00024456653
37047000 2051543.5 8000 1.8613822e-11 1.3293097e-05 0.00027008098 0.072489615 0.0014499538 0.61444193 0.0002588787
37048000 2051609.9 8000 1.8437663e-11 1.3293097e-05 0.00027008098 0.072489615 0.0014499538 0.61444193 0.00025948102
37049000 2049589.9 8000 1.8951412e-11 1.3293097e-05 0.00027008098 0.072489615 0.0014499537 0.61444193 0.00024566484
37050000 2051295.7 8000 1.9412289e-11 1.3293097e-05 0.00027008098 0.072489616 0.0014499537 0.61444192 0.00021836018
37051000 2051508.2 8000 1.9467049e-11 1.3293097e-05 0.00027008098 0.072489616 0.0014499536 0.61444192 0.00023076905
37051290 2050825 8000 1.9363376e-11 1.3293097e-05 0.00027008098 0.072489616 0.0014499536 0.61444192 0.00023396227
Loop time of 390.036 on 1 procs for 100000 steps with 8000 atoms, finish time Sat Jul 22 17:34:11 2017
Pair time (%) = 316.017 (81.0225)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0675113 (0.017309)
Outpt time (%) = 0.0578997 (0.0148447)
Other time (%) = 73.8936 (18.9453)
Nlocal: 8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 93933 ave 93933 max 93933 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 93933
Ave neighs/atom = 11.7416
Neighbor list builds = 0
Dangerous builds = 0
dump dmp all custom 100000 f00cap/dump*.f00cap id type x y z ix iy iz vx vy vz v_vmode fx fy fz omegax omegay omegaz radius c_displace[1] c_displace[2] c_displace[3] c_displace[4]
dump dumpstl all mesh/stl 100000 f00cap/dump*.stl
dump pairwise all local 100000 f00cap/pair*.dump index c_pairprop[1] c_pairprop[2] c_pairprop[3] c_pairprop[4] c_pairprop[5] c_pairprop[6] c_pairprop[7] c_pairprop[8] c_pairprop[9] c_pairprop[10] c_pairprop[11] c_pairprop[12] c_pairprop[13] c_pairprop[14] c_pairprop[15] c_pairprop[16] c_pairprop[17] c_pairprop[18]
dump wallwise all local 100000 f00cap/wall*.dump index c_pairwall[1] c_pairwall[2] c_pairwall[3] c_pairwall[4] c_pairwall[5] c_pairwall[6] c_pairwall[7] c_pairwall[8] c_pairwall[9]
dump_modify dmp sort id first yes
dump_modify dumpstl first yes
dump_modify pairwise first yes
dump_modify wallwise first yes
run 1
WARNING: Compute wall/gran/local detected primitive wall, output will only happen for mesh wall - particle pairs (../compute_pair_gran_local.cpp:260)
Setting up run at Sat Jul 22 17:34:11 2017
Memory usage per processor = 28.2725 Mbytes
Step Cu Atoms KinEng rke Volume zmax zmin PF Vmax
37051290 0 8000 1.9363376e-11 1.3293097e-05 0.00027008098 0.072489616 0.0014499536 0.61444192 0.00023396227
37051291 1936093.2 8000 4.2465627e-10 1.3167811e-05 0.00027008098 0.072489616 0.0014499536 0.61444192 0.0017914914
Loop time of 0.00459003 on 1 procs for 1 steps with 8000 atoms, finish time Sat Jul 22 17:34:11 2017
Pair time (%) = 0.00324106 (70.6108)
Neigh time (%) = 0 (0)
Comm time (%) = 0 (0)
Outpt time (%) = 0.000562906 (12.2637)
Other time (%) = 0.000786066 (17.1255)
Thanks
Weijing