#-----------------------------------------------Some settings----------------------------------------------------------------------- dimension 3 boundary p p f units metal atom_style atomic variable a equal 4.06 # lattice size variable nx equal 3 # system duplicate in x & y direction variable nz equal 5 # system duplicate in x direction variable c_fe equal 0.008 # concentration of iron variable step_eq equal 4000 lattice fcc ${a} lattice fcc 4.06 Lattice spacing in x,y,z = 4.06 4.06 4.06 region r1 block 0 ${nx} 0 ${nx} -${nz} 0 #units box region r1 block 0 3 0 ${nx} -${nz} 0 region r1 block 0 3 0 3 -${nz} 0 region r1 block 0 3 0 3 -5 0 region r2 block 0 ${nx} 0 ${nx} -6 1 # make box larget to prevent atoms on wall face region r2 block 0 3 0 ${nx} -6 1 region r2 block 0 3 0 3 -6 1 create_box 5 r2 Created orthogonal box = (0 0 -24.36) to (12.18 12.18 4.06) 2 by 2 by 6 MPI processor grid create_atoms 1 region r1 Created 198 atoms Time spent = 0.000578471 secs variable zI equal zlo variable zH equal zhi variable Lz equal lz #-----------------------------------------------potential ---------------------------------------------------------------------- pair_style meam/c pair_coeff * * library.meam Al Cu Fe Mg Si Al-Cu-Fe-Mg-Si.meam Al Cu Fe Mg Si neighbor 0.3 bin neigh_modify delay 1 #---------------------------------------------- Initialize ---------------------------------------------------------------------- velocity all create 300 4928459 dist gaussian run 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 5 5 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.607 | 8.624 | 8.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -650.50999 0 -642.87072 -9413.5585 Loop time of 6.91612e-06 on 24 procs for 0 steps with 198 atoms 111.5% CPU use with 24 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.916e-06 | | |100.00 Nlocal: 8.25 ave 14 max 4 min Histogram: 4 4 0 0 0 12 0 0 0 4 Nghost: 162.417 ave 215 max 91 min Histogram: 8 0 0 0 0 0 0 8 0 8 Neighs: 156.75 ave 294 max 16 min Histogram: 4 0 2 2 0 4 8 0 0 4 FullNghs: 313.5 ave 588 max 100 min Histogram: 8 0 0 0 0 12 0 0 0 4 Total # of neighbors = 7524 Ave neighs/atom = 38 Neighbor list builds = 0 Dangerous builds = 0 variable step equal 30000 variable v_lo equal ${Lz}*0.5/(${step}*0.002) variable v_lo equal 28.42*0.5/(${step}*0.002) variable v_lo equal 28.42*0.5/(30000*0.002) variable v_hi equal -${Lz}*0.5/(${step}*0.002) variable v_hi equal -28.42*0.5/(${step}*0.002) variable v_hi equal -28.42*0.5/(30000*0.002) variable linear_lo equal vdisplace(${zI},${v_lo}) variable linear_lo equal vdisplace(-24.36,${v_lo}) variable linear_lo equal vdisplace(-24.36,0.236833333333333) variable linear_hi equal vdisplace(${zH},${v_hi}) variable linear_hi equal vdisplace(4.06,${v_hi}) variable linear_hi equal vdisplace(4.06,-0.236833333333333) #---------------------------------------------- Simulation ------------------------------------------------------------------ fix f3 all nvt temp 300 300 0.1 #x 0 0 1.0 y 0 0 1 drag 1.0 fix wallhi all wall/lj126 zlo v_linear_lo 4.0 4.0 2.5 fix walllo all wall/lj126 zhi v_linear_hi 4.0 4.0 2.5 #---------------------------------------------- output ---------------------------------------------------------------------- dump d1 all atom 1000 compression_step.lammpstrj dump_modify d1 image yes thermo 1000 thermo_style custom step ke pe press lx ly lz pxx pyy pzz run ${step} run 30000 Per MPI rank memory allocation (min/avg/max) = 9.608 | 9.625 | 9.64 Mbytes Step KinEng PotEng Press Lx Ly Lz Pxx Pyy Pzz 0 7.6392746 -650.50999 -9413.5585 12.18 12.18 28.42 -11967.777 -11960.251 -4312.6478 1000 7.3852578 -643.54024 241.36186 12.18 12.18 28.42 -2805.3044 -2461.9581 5991.348 2000 7.6489983 -641.85283 -5487.1663 12.18 12.18 28.42 -6932.1004 -6674.5487 -2854.8498 3000 8.7925039 -642.29368 -4370.786 12.18 12.18 28.42 -6269.3053 -5578.0651 -1264.9877 4000 7.7004417 -642.86695 1224.3611 12.18 12.18 28.42 -1054.2536 -1998.1348 6725.4718 5000 7.4509024 -642.42596 -3312.0352 12.18 12.18 28.42 -4346.6725 -5735.0924 145.65922 6000 8.3908569 -642.92436 -3767.721 12.18 12.18 28.42 -5264.9878 -5340.3739 -697.80135 7000 7.8618546 -642.88749 -1577.269 12.18 12.18 28.42 -3574.8987 -3764.532 2607.6237 8000 8.0837569 -642.34537 291.90393 12.18 12.18 28.42 -2220.8199 -1834.4544 4930.9861 9000 7.0205117 -642.28625 -4114.4293 12.18 12.18 28.42 -5788.6766 -5257.2894 -1297.3219 10000 7.9510407 -642.30806 -1022.9411 12.18 12.18 28.42 -2779.242 -3267.929 2978.3478 11000 7.3837412 -643.03792 -3219.4435 12.18 12.18 28.42 -4787.4522 -4801.6814 -69.197079 12000 7.2989664 -643.21728 -1874.0686 12.18 12.18 28.42 -3919.8206 -4286.0192 2583.6341 13000 7.7695166 -642.39594 -2528.2646 12.18 12.18 28.42 -4181.9858 -4241.8072 838.99917 14000 7.1198424 -643.2477 -5078.5369 12.18 12.18 28.42 -6998.0969 -6555.4507 -1682.063 ERROR: Lost atoms: original 198 current 180 (src/thermo.cpp:441) Last command: run ${step}