# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.525483399629593*${_u_distance} variable latticeconst_converted equal 4.525483399629593*1 lattice fcc ${latticeconst_converted} lattice fcc 4.52548339962959 Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (45.254834 45.254834 45.254834) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 kim_interactions Ca #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_000 pair_coeff * * Ca #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 92681.9000258757 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 92681.9000258757/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 92681.9000258757/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 92681.9000258757/(1*1*${_u_distance}) variable V0_metal equal 92681.9000258757/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 92681.9000258757*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 92681.9000258757 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6048.4674 -6048.4674 -6200 -6200 293.15 293.15 92681.9 92681.9 1746.3431 1746.3431 1000 -5897.3488 -5897.3488 -6050.19 -6050.19 295.68169 295.68169 95186.572 95186.572 -635.21884 -635.21884 Loop time of 193.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.649 hours/ns, 5.178 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.63 | 192.63 | 192.63 | 0.0 | 99.74 Neigh | 0.18663 | 0.18663 | 0.18663 | 0.0 | 0.10 Comm | 0.063388 | 0.063388 | 0.063388 | 0.0 | 0.03 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.19696 | 0.19696 | 0.19696 | 0.0 | 0.10 Other | | 0.05834 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299.00 ave 6299 max 6299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539220.0 ave 539220 max 539220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539220 Ave neighs/atom = 134.80500 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -5897.3488 -5897.3488 -6050.19 -6050.19 295.68169 295.68169 95186.572 95186.572 -635.21884 -635.21884 2000 -5907.4836 -5907.4836 -6059.0938 -6059.0938 293.30026 293.30026 94791.376 94791.376 218.68779 218.68779 Loop time of 180.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.073 hours/ns, 5.547 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.83 | 179.83 | 179.83 | 0.0 | 99.76 Neigh | 0.14584 | 0.14584 | 0.14584 | 0.0 | 0.08 Comm | 0.063965 | 0.063965 | 0.063965 | 0.0 | 0.04 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.20773 | 0.20773 | 0.20773 | 0.0 | 0.12 Other | | 0.01826 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354.00 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540296.0 ave 540296 max 540296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540296 Ave neighs/atom = 135.07400 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -5907.4836 -5907.4836 -6059.0938 -6059.0938 293.30026 293.30026 94791.376 94791.376 218.68779 218.68779 3000 -5895.1428 -5895.1428 -6051.2312 -6051.2312 301.96363 301.96363 95050.917 95050.917 -220.34957 -220.34957 Loop time of 176.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.489 ns/day, 49.112 hours/ns, 5.656 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.34 | 176.34 | 176.34 | 0.0 | 99.74 Neigh | 0.1974 | 0.1974 | 0.1974 | 0.0 | 0.11 Comm | 0.043225 | 0.043225 | 0.043225 | 0.0 | 0.02 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.18129 | 0.18129 | 0.18129 | 0.0 | 0.10 Other | | 0.03829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376.00 ave 6376 max 6376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540156.0 ave 540156 max 540156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540156 Ave neighs/atom = 135.03900 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -5895.1428 -5895.1428 -6051.2312 -6051.2312 301.96363 301.96363 95050.917 95050.917 -220.34957 -220.34957 4000 -5906.813 -5906.813 -6056.5295 -6056.5295 289.63667 289.63667 94851.005 94851.005 121.13191 121.13191 Loop time of 170.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.506 ns/day, 47.428 hours/ns, 5.857 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.25 | 170.25 | 170.25 | 0.0 | 99.71 Neigh | 0.18945 | 0.18945 | 0.18945 | 0.0 | 0.11 Comm | 0.043485 | 0.043485 | 0.043485 | 0.0 | 0.03 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.23681 | 0.23681 | 0.23681 | 0.0 | 0.14 Other | | 0.01828 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292.00 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540200.0 ave 540200 max 540200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540200 Ave neighs/atom = 135.05000 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5906.813 -5906.813 -6056.5295 -6056.5295 289.63667 289.63667 94851.005 94851.005 121.13191 121.13191 5000 -5898.2063 -5898.2063 -6051.1733 -6051.1733 295.92492 295.92492 95017.661 95017.661 -180.53271 -180.53271 Loop time of 170.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.507 ns/day, 47.300 hours/ns, 5.873 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.88 | 169.88 | 169.88 | 0.0 | 99.76 Neigh | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.09 Comm | 0.044106 | 0.044106 | 0.044106 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.10 Other | | 0.03874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327.00 ave 6327 max 6327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539692.0 ave 539692 max 539692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539692 Ave neighs/atom = 134.92300 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.871383664376, Press = -106.897698148324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -5898.2063 -5898.2063 -6051.1733 -6051.1733 295.92492 295.92492 95017.661 95017.661 -180.53271 -180.53271 6000 -5903.7538 -5903.7538 -6053.8504 -6053.8504 290.37198 290.37198 94853.372 94853.372 268.28317 268.28317 Loop time of 167.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.516 ns/day, 46.497 hours/ns, 5.974 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.95 | 166.95 | 166.95 | 0.0 | 99.74 Neigh | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.08 Comm | 0.043212 | 0.043212 | 0.043212 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.24206 | 0.24206 | 0.24206 | 0.0 | 0.14 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329.00 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540218.0 ave 540218 max 540218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540218 Ave neighs/atom = 135.05450 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452656606489, Press = -11.4958710938661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -5903.7538 -5903.7538 -6053.8504 -6053.8504 290.37198 290.37198 94853.372 94853.372 268.28317 268.28317 7000 -5897.9677 -5897.9677 -6050.2751 -6050.2751 294.64912 294.64912 95081.898 95081.898 -377.25468 -377.25468 Loop time of 175.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.493 ns/day, 48.681 hours/ns, 5.706 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.81 | 174.81 | 174.81 | 0.0 | 99.75 Neigh | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.09 Comm | 0.043838 | 0.043838 | 0.043838 | 0.0 | 0.03 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.2252 | 0.2252 | 0.2252 | 0.0 | 0.13 Other | | 0.01853 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6385.00 ave 6385 max 6385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539916.0 ave 539916 max 539916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539916 Ave neighs/atom = 134.97900 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135446603004, Press = 3.6954404581693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5897.9677 -5897.9677 -6050.2751 -6050.2751 294.64912 294.64912 95081.898 95081.898 -377.25468 -377.25468 8000 -5901.2957 -5901.2957 -6052.9026 -6052.9026 293.29377 293.29377 94810.092 94810.092 391.53091 391.53091 Loop time of 170.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.507 ns/day, 47.312 hours/ns, 5.871 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.86 | 169.86 | 169.86 | 0.0 | 99.73 Neigh | 0.20638 | 0.20638 | 0.20638 | 0.0 | 0.12 Comm | 0.044047 | 0.044047 | 0.044047 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.18816 | 0.18816 | 0.18816 | 0.0 | 0.11 Other | | 0.01885 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6294.00 ave 6294 max 6294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540326.0 ave 540326 max 540326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540326 Ave neighs/atom = 135.08150 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232037911005, Press = -12.3640088295357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -5901.2957 -5901.2957 -6052.9026 -6052.9026 293.29377 293.29377 94810.092 94810.092 391.53091 391.53091 9000 -5900.5101 -5900.5101 -6052.0488 -6052.0488 293.16188 293.16188 95044.007 95044.007 -233.49945 -233.49945 Loop time of 169.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.510 ns/day, 47.018 hours/ns, 5.908 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.73 | 168.73 | 168.73 | 0.0 | 99.69 Neigh | 0.2276 | 0.2276 | 0.2276 | 0.0 | 0.13 Comm | 0.083835 | 0.083835 | 0.083835 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20263 | 0.20263 | 0.20263 | 0.0 | 0.12 Other | | 0.01844 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354.00 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540008.0 ave 540008 max 540008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540008 Ave neighs/atom = 135.00200 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.093145162077, Press = 5.86038604407244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -5900.5101 -5900.5101 -6052.0488 -6052.0488 293.16188 293.16188 95044.007 95044.007 -233.49945 -233.49945 10000 -5902.2069 -5902.2069 -6053.0375 -6053.0375 291.79206 291.79206 94884.238 94884.238 188.22931 188.22931 Loop time of 169.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.508 ns/day, 47.203 hours/ns, 5.885 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.46 | 169.46 | 169.46 | 0.0 | 99.72 Neigh | 0.17187 | 0.17187 | 0.17187 | 0.0 | 0.10 Comm | 0.063663 | 0.063663 | 0.063663 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.20552 | 0.20552 | 0.20552 | 0.0 | 0.12 Other | | 0.02977 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6394.00 ave 6394 max 6394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540054.0 ave 540054 max 540054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540054 Ave neighs/atom = 135.01350 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4271012617, Press = -3.81936800792522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5902.2069 -5902.2069 -6053.0375 -6053.0375 291.79206 291.79206 94884.238 94884.238 188.22931 188.22931 11000 -5899.6776 -5899.6776 -6052.1075 -6052.1075 294.88593 294.88593 95008.921 95008.921 -163.15544 -163.15544 Loop time of 215.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.909 hours/ns, 4.637 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.23 | 215.23 | 215.23 | 0.0 | 99.80 Neigh | 0.18488 | 0.18488 | 0.18488 | 0.0 | 0.09 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.02 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1907 | 0.1907 | 0.1907 | 0.0 | 0.09 Other | | 0.01821 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6351.00 ave 6351 max 6351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540212.0 ave 540212 max 540212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540212 Ave neighs/atom = 135.05300 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528367119717, Press = 0.574879414782622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5899.6776 -5899.6776 -6052.1075 -6052.1075 294.88593 294.88593 95008.921 95008.921 -163.15544 -163.15544 12000 -5901.8959 -5901.8959 -6051.9585 -6051.9585 290.3064 290.3064 94945.163 94945.163 45.087679 45.087679 Loop time of 208.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.928 hours/ns, 4.795 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.01 | 208.01 | 208.01 | 0.0 | 99.75 Neigh | 0.19372 | 0.19372 | 0.19372 | 0.0 | 0.09 Comm | 0.063769 | 0.063769 | 0.063769 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.25111 | 0.25111 | 0.25111 | 0.0 | 0.12 Other | | 0.01827 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6290.00 ave 6290 max 6290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540298.0 ave 540298 max 540298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540298 Ave neighs/atom = 135.07450 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.692403637431, Press = -2.17802850561277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5901.8959 -5901.8959 -6051.9585 -6051.9585 290.3064 290.3064 94945.163 94945.163 45.087679 45.087679 13000 -5900.5679 -5900.5679 -6050.5975 -6050.5975 290.2423 290.2423 94953.705 94953.705 53.724843 53.724843 Loop time of 213.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.356 hours/ns, 4.680 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.24 | 213.24 | 213.24 | 0.0 | 99.79 Neigh | 0.15982 | 0.15982 | 0.15982 | 0.0 | 0.07 Comm | 0.061502 | 0.061502 | 0.061502 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20298 | 0.20298 | 0.20298 | 0.0 | 0.09 Other | | 0.01832 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6442.00 ave 6442 max 6442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540456.0 ave 540456 max 540456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540456 Ave neighs/atom = 135.11400 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.696492581397, Press = 0.510565349020947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5900.5679 -5900.5679 -6050.5975 -6050.5975 290.2423 290.2423 94953.705 94953.705 53.724843 53.724843 14000 -5897.6858 -5897.6858 -6050.7463 -6050.7463 296.10592 296.10592 95045.655 95045.655 -230.8134 -230.8134 Loop time of 206.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.250 hours/ns, 4.852 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.65 | 205.65 | 205.65 | 0.0 | 99.78 Neigh | 0.17331 | 0.17331 | 0.17331 | 0.0 | 0.08 Comm | 0.043985 | 0.043985 | 0.043985 | 0.0 | 0.02 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21697 | 0.21697 | 0.21697 | 0.0 | 0.11 Other | | 0.01851 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6308.00 ave 6308 max 6308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540162.0 ave 540162 max 540162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540162 Ave neighs/atom = 135.04050 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.523760229193, Press = -2.68843833910834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5897.6858 -5897.6858 -6050.7463 -6050.7463 296.10592 296.10592 95045.655 95045.655 -230.8134 -230.8134 15000 -5901.8878 -5901.8878 -6055.7712 -6055.7712 297.69778 297.69778 94884.385 94884.385 172.60375 172.60375 Loop time of 215.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.988 hours/ns, 4.631 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.35 | 215.35 | 215.35 | 0.0 | 99.72 Neigh | 0.20042 | 0.20042 | 0.20042 | 0.0 | 0.09 Comm | 0.054701 | 0.054701 | 0.054701 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.32327 | 0.32327 | 0.32327 | 0.0 | 0.15 Other | | 0.02838 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6323.00 ave 6323 max 6323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540442.0 ave 540442 max 540442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540442 Ave neighs/atom = 135.11050 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.605576953884, Press = 1.38725504310856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5901.8878 -5901.8878 -6055.7712 -6055.7712 297.69778 297.69778 94884.385 94884.385 172.60375 172.60375 16000 -5897.5102 -5897.5102 -6052.5206 -6052.5206 299.87812 299.87812 95097.239 95097.239 -377.75028 -377.75028 Loop time of 210.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.416 hours/ns, 4.755 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.75 | 209.75 | 209.75 | 0.0 | 99.74 Neigh | 0.21056 | 0.21056 | 0.21056 | 0.0 | 0.10 Comm | 0.063299 | 0.063299 | 0.063299 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.25173 | 0.25173 | 0.25173 | 0.0 | 0.12 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6378.00 ave 6378 max 6378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540000.0 ave 540000 max 540000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540000 Ave neighs/atom = 135.00000 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.544103231172, Press = -2.89399092580101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5897.5102 -5897.5102 -6052.5206 -6052.5206 299.87812 299.87812 95097.239 95097.239 -377.75028 -377.75028 17000 -5902.409 -5902.409 -6052.8772 -6052.8772 291.09089 291.09089 94901.331 94901.331 112.98335 112.98335 Loop time of 204.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.921 hours/ns, 4.880 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.37 | 204.37 | 204.37 | 0.0 | 99.73 Neigh | 0.19319 | 0.19319 | 0.19319 | 0.0 | 0.09 Comm | 0.082954 | 0.082954 | 0.082954 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2307 | 0.2307 | 0.2307 | 0.0 | 0.11 Other | | 0.03818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6264.00 ave 6264 max 6264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540104.0 ave 540104 max 540104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540104 Ave neighs/atom = 135.02600 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.621990585037, Press = 0.20594411614581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5902.409 -5902.409 -6052.8772 -6052.8772 291.09089 291.09089 94901.331 94901.331 112.98335 112.98335 18000 -5900.4292 -5900.4292 -6054.5495 -6054.5495 298.1563 298.1563 95003.893 95003.893 -184.6302 -184.6302 Loop time of 199.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.497 hours/ns, 5.005 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.1 | 199.1 | 199.1 | 0.0 | 99.66 Neigh | 0.22179 | 0.22179 | 0.22179 | 0.0 | 0.11 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.34272 | 0.34272 | 0.34272 | 0.0 | 0.17 Other | | 0.01816 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263.00 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540038.0 ave 540038 max 540038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540038 Ave neighs/atom = 135.00950 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.60914634089, Press = -1.13859367844308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5900.4292 -5900.4292 -6054.5495 -6054.5495 298.1563 298.1563 95003.893 95003.893 -184.6302 -184.6302 19000 -5900.6453 -5900.6453 -6051.5186 -6051.5186 291.87465 291.87465 94873.351 94873.351 240.15938 240.15938 Loop time of 195.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.415 hours/ns, 5.105 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.44 | 195.44 | 195.44 | 0.0 | 99.77 Neigh | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.08 Comm | 0.069435 | 0.069435 | 0.069435 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 0.10 Other | | 0.01842 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330.00 ave 6330 max 6330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539826.0 ave 539826 max 539826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539826 Ave neighs/atom = 134.95650 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.768657309923, Press = -0.85384835378907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5900.6453 -5900.6453 -6051.5186 -6051.5186 291.87465 291.87465 94873.351 94873.351 240.15938 240.15938 20000 -5900.0263 -5900.0263 -6050.2625 -6050.2625 290.64198 290.64198 95107.712 95107.712 -398.86197 -398.86197 Loop time of 203.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.557 hours/ns, 4.911 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.06 | 203.06 | 203.06 | 0.0 | 99.73 Neigh | 0.21858 | 0.21858 | 0.21858 | 0.0 | 0.11 Comm | 0.063776 | 0.063776 | 0.063776 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.24538 | 0.24538 | 0.24538 | 0.0 | 0.12 Other | | 0.01836 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371.00 ave 6371 max 6371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540168.0 ave 540168 max 540168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540168 Ave neighs/atom = 135.04200 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.663715524798, Press = -0.396585492424266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5900.0263 -5900.0263 -6050.2625 -6050.2625 290.64198 290.64198 95107.712 95107.712 -398.86197 -398.86197 21000 -5906.318 -5906.318 -6055.4265 -6055.4265 288.46055 288.46055 94594.036 94594.036 914.8176 914.8176 Loop time of 194.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.051 hours/ns, 5.139 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.12 | 194.12 | 194.12 | 0.0 | 99.76 Neigh | 0.19467 | 0.19467 | 0.19467 | 0.0 | 0.10 Comm | 0.04332 | 0.04332 | 0.04332 | 0.0 | 0.02 Output | 0.0002887 | 0.0002887 | 0.0002887 | 0.0 | 0.00 Modify | 0.20417 | 0.20417 | 0.20417 | 0.0 | 0.10 Other | | 0.01831 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6398.00 ave 6398 max 6398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540264.0 ave 540264 max 540264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540264 Ave neighs/atom = 135.06600 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.556140799374, Press = -0.343131751678179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5906.318 -5906.318 -6055.4265 -6055.4265 288.46055 288.46055 94594.036 94594.036 914.8176 914.8176 22000 -5900.9096 -5900.9096 -6052.9935 -6052.9935 294.21647 294.21647 95118.88 95118.88 -505.46264 -505.46264 Loop time of 199.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.345 hours/ns, 5.019 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.7 | 198.7 | 198.7 | 0.0 | 99.73 Neigh | 0.17575 | 0.17575 | 0.17575 | 0.0 | 0.09 Comm | 0.083155 | 0.083155 | 0.083155 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.26188 | 0.26188 | 0.26188 | 0.0 | 0.13 Other | | 0.0259 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324.00 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540022.0 ave 540022 max 540022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540022 Ave neighs/atom = 135.00550 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.468341305393, Press = -0.222289121443313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5900.9096 -5900.9096 -6052.9935 -6052.9935 294.21647 294.21647 95118.88 95118.88 -505.46264 -505.46264 23000 -5899.1369 -5899.1369 -6050.0913 -6050.0913 292.03145 292.03145 94865.55 94865.55 305.91128 305.91128 Loop time of 198.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.210 hours/ns, 5.031 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.28 | 198.28 | 198.28 | 0.0 | 99.76 Neigh | 0.1865 | 0.1865 | 0.1865 | 0.0 | 0.09 Comm | 0.082829 | 0.082829 | 0.082829 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18475 | 0.18475 | 0.18475 | 0.0 | 0.09 Other | | 0.01802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6340.00 ave 6340 max 6340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539818.0 ave 539818 max 539818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539818 Ave neighs/atom = 134.95450 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.462567974556, Press = -0.730882226342713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5899.1369 -5899.1369 -6050.0913 -6050.0913 292.03145 292.03145 94865.55 94865.55 305.91128 305.91128 24000 -5901.1848 -5901.1848 -6052.5365 -6052.5365 292.80012 292.80012 94965.35 94965.35 -52.64434 -52.64434 Loop time of 190.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.819 hours/ns, 5.259 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.63 | 189.63 | 189.63 | 0.0 | 99.73 Neigh | 0.18718 | 0.18718 | 0.18718 | 0.0 | 0.10 Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 0.02 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.24197 | 0.24197 | 0.24197 | 0.0 | 0.13 Other | | 0.04798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6359.00 ave 6359 max 6359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540168.0 ave 540168 max 540168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540168 Ave neighs/atom = 135.04200 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.432785132067, Press = 0.00823434054457774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5901.1848 -5901.1848 -6052.5365 -6052.5365 292.80012 292.80012 94965.35 94965.35 -52.64434 -52.64434 25000 -5902.0361 -5902.0361 -6053.5386 -6053.5386 293.09194 293.09194 94959.169 94959.169 -87.305886 -87.305886 Loop time of 166.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.519 ns/day, 46.208 hours/ns, 6.011 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.94 | 165.94 | 165.94 | 0.0 | 99.75 Neigh | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.09 Comm | 0.063601 | 0.063601 | 0.063601 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 0.11 Other | | 0.01833 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6351.00 ave 6351 max 6351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540214.0 ave 540214 max 540214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540214 Ave neighs/atom = 135.05350 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447592149024, Press = -0.859576913807233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5902.0361 -5902.0361 -6053.5386 -6053.5386 293.09194 293.09194 94959.169 94959.169 -87.305886 -87.305886 26000 -5900.0781 -5900.0781 -6053.3863 -6053.3863 296.58514 296.58514 94931.353 94931.353 24.797711 24.797711 Loop time of 202.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.267 hours/ns, 4.937 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.95 | 201.95 | 201.95 | 0.0 | 99.70 Neigh | 0.25117 | 0.25117 | 0.25117 | 0.0 | 0.12 Comm | 0.08333 | 0.08333 | 0.08333 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.22253 | 0.22253 | 0.22253 | 0.0 | 0.11 Other | | 0.05825 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6386.00 ave 6386 max 6386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540394.0 ave 540394 max 540394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540394 Ave neighs/atom = 135.09850 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469581333532, Press = 0.42306036388376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5900.0781 -5900.0781 -6053.3863 -6053.3863 296.58514 296.58514 94931.353 94931.353 24.797711 24.797711 27000 -5904.1892 -5904.1892 -6055.7688 -6055.7688 293.24109 293.24109 95018.113 95018.113 -300.50141 -300.50141 Loop time of 194.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.070 hours/ns, 5.137 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.05 | 194.05 | 194.05 | 0.0 | 99.69 Neigh | 0.23406 | 0.23406 | 0.23406 | 0.0 | 0.12 Comm | 0.063177 | 0.063177 | 0.063177 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.28925 | 0.28925 | 0.28925 | 0.0 | 0.15 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330.00 ave 6330 max 6330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539826.0 ave 539826 max 539826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539826 Ave neighs/atom = 134.95650 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.429387453625, Press = -1.45317535275598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -5904.1892 -5904.1892 -6055.7688 -6055.7688 293.24109 293.24109 95018.113 95018.113 -300.50141 -300.50141 28000 -5898.2596 -5898.2596 -6053.0052 -6053.0052 299.36587 299.36587 94862.942 94862.942 276.61519 276.61519 Loop time of 180.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.247 hours/ns, 5.528 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.29 | 180.29 | 180.29 | 0.0 | 99.67 Neigh | 0.18731 | 0.18731 | 0.18731 | 0.0 | 0.10 Comm | 0.083351 | 0.083351 | 0.083351 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.31438 | 0.31438 | 0.31438 | 0.0 | 0.17 Other | | 0.01824 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380.00 ave 6380 max 6380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540286.0 ave 540286 max 540286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540286 Ave neighs/atom = 135.07150 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.396259662806, Press = 0.512452903783756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5898.2596 -5898.2596 -6053.0052 -6053.0052 299.36587 299.36587 94862.942 94862.942 276.61519 276.61519 29000 -5901.5213 -5901.5213 -6053.6799 -6053.6799 294.36111 294.36111 95035.125 95035.125 -264.69772 -264.69772 Loop time of 179.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.482 ns/day, 49.837 hours/ns, 5.574 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.98 | 178.98 | 178.98 | 0.0 | 99.76 Neigh | 0.19471 | 0.19471 | 0.19471 | 0.0 | 0.11 Comm | 0.044077 | 0.044077 | 0.044077 | 0.0 | 0.02 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18191 | 0.18191 | 0.18191 | 0.0 | 0.10 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6347.00 ave 6347 max 6347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539758.0 ave 539758 max 539758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539758 Ave neighs/atom = 134.93950 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.407459627967, Press = -1.12591762327114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -5901.5213 -5901.5213 -6053.6799 -6053.6799 294.36111 294.36111 95035.125 95035.125 -264.69772 -264.69772 30000 -5902.7798 -5902.7798 -6053.6343 -6053.6343 291.83834 291.83834 94874.504 94874.504 135.98241 135.98241 Loop time of 173.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.497 ns/day, 48.331 hours/ns, 5.747 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.53 | 173.53 | 173.53 | 0.0 | 99.73 Neigh | 0.15805 | 0.15805 | 0.15805 | 0.0 | 0.09 Comm | 0.042785 | 0.042785 | 0.042785 | 0.0 | 0.02 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.24267 | 0.24267 | 0.24267 | 0.0 | 0.14 Other | | 0.01802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6452.00 ave 6452 max 6452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540040.0 ave 540040 max 540040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540040 Ave neighs/atom = 135.01000 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.427748922033, Press = -0.124583162235936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5902.7798 -5902.7798 -6053.6343 -6053.6343 291.83834 291.83834 94874.504 94874.504 135.98241 135.98241 31000 -5901.7199 -5901.7199 -6052.6294 -6052.6294 291.94471 291.94471 95036.52 95036.52 -265.3807 -265.3807 Loop time of 180.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.232 hours/ns, 5.530 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.38 | 180.38 | 180.38 | 0.0 | 99.75 Neigh | 0.19428 | 0.19428 | 0.19428 | 0.0 | 0.11 Comm | 0.042924 | 0.042924 | 0.042924 | 0.0 | 0.02 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20169 | 0.20169 | 0.20169 | 0.0 | 0.11 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368.00 ave 6368 max 6368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539586.0 ave 539586 max 539586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539586 Ave neighs/atom = 134.89650 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.336658000958, Press = -0.264872368362281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5901.7199 -5901.7199 -6052.6294 -6052.6294 291.94471 291.94471 95036.52 95036.52 -265.3807 -265.3807 32000 -5898.9295 -5898.9295 -6051.7425 -6051.7425 295.62722 295.62722 94944.627 94944.627 47.786064 47.786064 Loop time of 187.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.959 hours/ns, 5.346 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.67 | 186.67 | 186.67 | 0.0 | 99.80 Neigh | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.08 Comm | 0.053266 | 0.053266 | 0.053266 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.09 Other | | 0.01794 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324.00 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539966.0 ave 539966 max 539966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539966 Ave neighs/atom = 134.99150 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294852205645, Press = -0.594318965908017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5898.9295 -5898.9295 -6051.7425 -6051.7425 295.62722 295.62722 94944.627 94944.627 47.786064 47.786064 33000 -5902.0557 -5902.0557 -6054.5726 -6054.5726 295.05431 295.05431 94942.284 94942.284 -30.439541 -30.439541 Loop time of 182.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.473 ns/day, 50.723 hours/ns, 5.476 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.12 | 182.12 | 182.12 | 0.0 | 99.74 Neigh | 0.15874 | 0.15874 | 0.15874 | 0.0 | 0.09 Comm | 0.083316 | 0.083316 | 0.083316 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.2216 | 0.2216 | 0.2216 | 0.0 | 0.12 Other | | 0.01812 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6397.00 ave 6397 max 6397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540194.0 ave 540194 max 540194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540194 Ave neighs/atom = 135.04850 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.257022806895, Press = 0.286368698675891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5902.0557 -5902.0557 -6054.5726 -6054.5726 295.05431 295.05431 94942.284 94942.284 -30.439541 -30.439541 34000 -5898.1469 -5898.1469 -6052.7393 -6052.7393 299.06943 299.06943 95022.127 95022.127 -219.88702 -219.88702 Loop time of 180.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.207 hours/ns, 5.533 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.23 | 180.23 | 180.23 | 0.0 | 99.71 Neigh | 0.20078 | 0.20078 | 0.20078 | 0.0 | 0.11 Comm | 0.042697 | 0.042697 | 0.042697 | 0.0 | 0.02 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.25664 | 0.25664 | 0.25664 | 0.0 | 0.14 Other | | 0.01818 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344.00 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539164.0 ave 539164 max 539164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539164 Ave neighs/atom = 134.79100 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310157408673, Press = -1.17965233817419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5898.1469 -5898.1469 -6052.7393 -6052.7393 299.06943 299.06943 95022.127 95022.127 -219.88702 -219.88702 35000 -5899.5611 -5899.5611 -6052.8695 -6052.8695 296.58548 296.58548 94880.182 94880.182 192.55586 192.55586 Loop time of 178.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.674 hours/ns, 5.592 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.32 | 178.32 | 178.32 | 0.0 | 99.72 Neigh | 0.19342 | 0.19342 | 0.19342 | 0.0 | 0.11 Comm | 0.092707 | 0.092707 | 0.092707 | 0.0 | 0.05 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.20101 | 0.20101 | 0.20101 | 0.0 | 0.11 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331.00 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540376.0 ave 540376 max 540376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540376 Ave neighs/atom = 135.09400 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280332899376, Press = 0.318583112025398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5899.5611 -5899.5611 -6052.8695 -6052.8695 296.58548 296.58548 94880.182 94880.182 192.55586 192.55586 36000 -5904.2754 -5904.2754 -6053.8285 -6053.8285 289.32065 289.32065 94983.417 94983.417 -124.25671 -124.25671 Loop time of 172.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 47.984 hours/ns, 5.789 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.33 | 172.33 | 172.33 | 0.0 | 99.76 Neigh | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.10 Comm | 0.041995 | 0.041995 | 0.041995 | 0.0 | 0.02 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18426 | 0.18426 | 0.18426 | 0.0 | 0.11 Other | | 0.01813 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6340.00 ave 6340 max 6340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540184.0 ave 540184 max 540184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540184 Ave neighs/atom = 135.04600 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230982908209, Press = -0.620159681181038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5904.2754 -5904.2754 -6053.8285 -6053.8285 289.32065 289.32065 94983.417 94983.417 -124.25671 -124.25671 37000 -5898.0425 -5898.0425 -6055.7669 -6055.7669 305.12857 305.12857 94839.437 94839.437 311.61395 311.61395 Loop time of 152.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.299 hours/ns, 6.567 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.9 | 151.9 | 151.9 | 0.0 | 99.75 Neigh | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.08 Comm | 0.042288 | 0.042288 | 0.042288 | 0.0 | 0.03 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.18705 | 0.18705 | 0.18705 | 0.0 | 0.12 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344.00 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539956.0 ave 539956 max 539956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539956 Ave neighs/atom = 134.98900 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 94945.1556470015 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0