# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650763273239*${_u_distance} variable latticeconst_converted equal 4.044650763273239*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465076327324 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66167.2499448559 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*1*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2499448559*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2499448559 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 66167.25 66167.25 2613.0383 2613.0383 1000 -13097.991 -13097.991 -13268.486 -13268.486 329.83489 329.83489 67538.025 67538.025 -687.97592 -687.97592 Loop time of 70.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.702 hours/ns, 14.099 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.677 | 70.677 | 70.677 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03808 | 0.03808 | 0.03808 | 0.0 | 0.05 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.19446 | 0.19446 | 0.19446 | 0.0 | 0.27 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13097.991 -13097.991 -13268.486 -13268.486 329.83489 329.83489 67538.025 67538.025 -687.97592 -687.97592 2000 -13115.993 -13115.993 -13275.38 -13275.38 308.34333 308.34333 67450.673 67450.673 -366.49113 -366.49113 Loop time of 70.894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.693 hours/ns, 14.106 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.68 | 70.68 | 70.68 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038302 | 0.038302 | 0.038302 | 0.0 | 0.05 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.15697 | 0.15697 | 0.15697 | 0.0 | 0.22 Other | | 0.01881 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279992.0 ave 279992 max 279992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279992 Ave neighs/atom = 69.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13115.993 -13115.993 -13275.38 -13275.38 308.34333 308.34333 67450.673 67450.673 -366.49113 -366.49113 3000 -13103.76 -13103.76 -13261.858 -13261.858 305.8528 305.8528 67429.905 67429.905 753.21598 753.21598 Loop time of 74.4634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.684 hours/ns, 13.429 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.24 | 74.24 | 74.24 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03868 | 0.03868 | 0.03868 | 0.0 | 0.05 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.22 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281168.0 ave 281168 max 281168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281168 Ave neighs/atom = 70.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13103.76 -13103.76 -13261.858 -13261.858 305.8528 305.8528 67429.905 67429.905 753.21598 753.21598 4000 -13113.015 -13113.015 -13271.106 -13271.106 305.83726 305.83726 67428.263 67428.263 98.606113 98.606113 Loop time of 72.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.202 hours/ns, 13.750 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.488 | 72.488 | 72.488 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 0.05 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.183 | 0.183 | 0.183 | 0.0 | 0.25 Other | | 0.01917 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280364.0 ave 280364 max 280364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280364 Ave neighs/atom = 70.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13113.015 -13113.015 -13271.106 -13271.106 305.83726 305.83726 67428.263 67428.263 98.606113 98.606113 5000 -13107.959 -13107.959 -13267.672 -13267.672 308.97666 308.97666 67512.262 67512.262 -544.36761 -544.36761 Loop time of 70.6642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.629 hours/ns, 14.151 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.445 | 70.445 | 70.445 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.23 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281108.0 ave 281108 max 281108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281108 Ave neighs/atom = 70.277000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.169623242415, Press = -181.816681447279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13107.959 -13107.959 -13267.672 -13267.672 308.97666 308.97666 67512.262 67512.262 -544.36761 -544.36761 6000 -13108.826 -13108.826 -13270.875 -13270.875 313.4946 313.4946 67452.395 67452.395 -53.123355 -53.123355 Loop time of 73.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.314 hours/ns, 13.674 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.909 | 72.909 | 72.909 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039078 | 0.039078 | 0.039078 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.22 Other | | 0.01903 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280006.0 ave 280006 max 280006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280006 Ave neighs/atom = 70.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.763211027467, Press = 31.4368884323102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13108.826 -13108.826 -13270.875 -13270.875 313.4946 313.4946 67452.395 67452.395 -53.123355 -53.123355 7000 -13109.949 -13109.949 -13273.083 -13273.083 315.59343 315.59343 67301.572 67301.572 1527.049 1527.049 Loop time of 113.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.442 hours/ns, 8.835 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.76 | 112.76 | 112.76 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059083 | 0.059083 | 0.059083 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.35303 | 0.35303 | 0.35303 | 0.0 | 0.31 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280940.0 ave 280940 max 280940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280940 Ave neighs/atom = 70.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180494397223, Press = -9.89316345496321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13109.949 -13109.949 -13273.083 -13273.083 315.59343 315.59343 67301.572 67301.572 1527.049 1527.049 8000 -13108.831 -13108.831 -13270.897 -13270.897 313.52765 313.52765 67489.367 67489.367 -524.51018 -524.51018 Loop time of 142.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.707 hours/ns, 6.996 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.49 | 142.49 | 142.49 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079352 | 0.079352 | 0.079352 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.31518 | 0.31518 | 0.31518 | 0.0 | 0.22 Other | | 0.05908 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282348.0 ave 282348 max 282348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282348 Ave neighs/atom = 70.587000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849929991134, Press = -10.406708330613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13108.831 -13108.831 -13270.897 -13270.897 313.52765 313.52765 67489.367 67489.367 -524.51018 -524.51018 9000 -13112.398 -13112.398 -13275.573 -13275.573 315.67285 315.67285 67477.542 67477.542 -654.80353 -654.80353 Loop time of 141.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.360 hours/ns, 7.057 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.25 | 141.25 | 141.25 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059982 | 0.059982 | 0.059982 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.3467 | 0.3467 | 0.3467 | 0.0 | 0.24 Other | | 0.03905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280292.0 ave 280292 max 280292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280292 Ave neighs/atom = 70.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.652593255446, Press = 0.961914399475512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13112.398 -13112.398 -13275.573 -13275.573 315.67285 315.67285 67477.542 67477.542 -654.80353 -654.80353 10000 -13111.653 -13111.653 -13272.55 -13272.55 311.26641 311.26641 67427.406 67427.406 11.655748 11.655748 Loop time of 144.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.096 hours/ns, 6.928 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.95 | 143.95 | 143.95 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.25446 | 0.25446 | 0.25446 | 0.0 | 0.18 Other | | 0.01917 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280790.0 ave 280790 max 280790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280790 Ave neighs/atom = 70.197500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.240862632337, Press = -0.204419392881986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13111.653 -13111.653 -13272.55 -13272.55 311.26641 311.26641 67427.406 67427.406 11.655748 11.655748 11000 -13107.158 -13107.158 -13272.191 -13272.191 319.26694 319.26694 67425.777 67425.777 187.49753 187.49753 Loop time of 140.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.906 hours/ns, 7.140 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.55 | 139.55 | 139.55 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096871 | 0.096871 | 0.096871 | 0.0 | 0.07 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.39392 | 0.39392 | 0.39392 | 0.0 | 0.28 Other | | 0.02359 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281074.0 ave 281074 max 281074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281074 Ave neighs/atom = 70.268500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.467196726724, Press = -2.30808977758343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13107.158 -13107.158 -13272.191 -13272.191 319.26694 319.26694 67425.777 67425.777 187.49753 187.49753 12000 -13105.085 -13105.085 -13268.737 -13268.737 316.59708 316.59708 67486.597 67486.597 -274.79003 -274.79003 Loop time of 132.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.935 hours/ns, 7.521 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.59 | 132.59 | 132.59 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038512 | 0.038512 | 0.038512 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.29425 | 0.29425 | 0.29425 | 0.0 | 0.22 Other | | 0.03889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281244.0 ave 281244 max 281244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281244 Ave neighs/atom = 70.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.588406886005, Press = -6.05778202634415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13105.085 -13105.085 -13268.737 -13268.737 316.59708 316.59708 67486.597 67486.597 -274.79003 -274.79003 13000 -13113.974 -13113.974 -13273.926 -13273.926 309.43784 309.43784 67538.931 67538.931 -1308.4131 -1308.4131 Loop time of 139.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.619 ns/day, 38.792 hours/ns, 7.161 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.08 | 139.08 | 139.08 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058736 | 0.058736 | 0.058736 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.46439 | 0.46439 | 0.46439 | 0.0 | 0.33 Other | | 0.04431 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280668.0 ave 280668 max 280668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280668 Ave neighs/atom = 70.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.815333576446, Press = 2.48930545677264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13113.974 -13113.974 -13273.926 -13273.926 309.43784 309.43784 67538.931 67538.931 -1308.4131 -1308.4131 14000 -13106.407 -13106.407 -13272.054 -13272.054 320.4569 320.4569 67379.548 67379.548 691.15631 691.15631 Loop time of 137.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.058 hours/ns, 7.299 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.56 | 136.56 | 136.56 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078274 | 0.078274 | 0.078274 | 0.0 | 0.06 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.33231 | 0.33231 | 0.33231 | 0.0 | 0.24 Other | | 0.03959 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280316.0 ave 280316 max 280316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280316 Ave neighs/atom = 70.079000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.726225016832, Press = 1.63665762662311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13106.407 -13106.407 -13272.054 -13272.054 320.4569 320.4569 67379.548 67379.548 691.15631 691.15631 15000 -13110.396 -13110.396 -13273.84 -13273.84 316.19349 316.19349 67437.794 67437.794 -115.25541 -115.25541 Loop time of 131.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.479 hours/ns, 7.615 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.84 | 130.84 | 130.84 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038911 | 0.038911 | 0.038911 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.42584 | 0.42584 | 0.42584 | 0.0 | 0.32 Other | | 0.01891 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281348.0 ave 281348 max 281348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281348 Ave neighs/atom = 70.337000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.599478743124, Press = -3.41644588176813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13110.396 -13110.396 -13273.84 -13273.84 316.19349 316.19349 67437.794 67437.794 -115.25541 -115.25541 16000 -13105.236 -13105.236 -13267.778 -13267.778 314.44821 314.44821 67553.968 67553.968 -976.61279 -976.61279 Loop time of 130.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.310 hours/ns, 7.650 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.29 | 130.29 | 130.29 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049178 | 0.049178 | 0.049178 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.33337 | 0.33337 | 0.33337 | 0.0 | 0.26 Other | | 0.04714 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281046.0 ave 281046 max 281046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281046 Ave neighs/atom = 70.261500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.625018365487, Press = -0.904288535393956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13105.236 -13105.236 -13267.778 -13267.778 314.44821 314.44821 67553.968 67553.968 -976.61279 -976.61279 17000 -13111.488 -13111.488 -13270.195 -13270.195 307.02774 307.02774 67437.416 67437.416 97.220938 97.220938 Loop time of 135.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.628 hours/ns, 7.382 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.1 | 135.1 | 135.1 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068652 | 0.068652 | 0.068652 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.25468 | 0.25468 | 0.25468 | 0.0 | 0.19 Other | | 0.03897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279752.0 ave 279752 max 279752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279752 Ave neighs/atom = 69.938000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.589959521197, Press = 3.07982112274564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13111.488 -13111.488 -13270.195 -13270.195 307.02774 307.02774 67437.416 67437.416 97.220938 97.220938 18000 -13106.419 -13106.419 -13271.185 -13271.185 318.75113 318.75113 67374.305 67374.305 860.64909 860.64909 Loop time of 134.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.444 hours/ns, 7.419 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.43 | 134.43 | 134.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080906 | 0.080906 | 0.080906 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2708 | 0.2708 | 0.2708 | 0.0 | 0.20 Other | | 0.01913 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280950.0 ave 280950 max 280950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280950 Ave neighs/atom = 70.237500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.478326496147, Press = -1.21796240274118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13106.419 -13106.419 -13271.185 -13271.185 318.75113 318.75113 67374.305 67374.305 860.64909 860.64909 19000 -13109.352 -13109.352 -13272.252 -13272.252 315.1405 315.1405 67489.9 67489.9 -605.81192 -605.81192 Loop time of 124.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.466 hours/ns, 8.059 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.71 | 123.71 | 123.71 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078489 | 0.078489 | 0.078489 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.2728 | 0.2728 | 0.2728 | 0.0 | 0.22 Other | | 0.01971 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281348.0 ave 281348 max 281348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281348 Ave neighs/atom = 70.337000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.531351286973, Press = -2.43253339846498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13109.352 -13109.352 -13272.252 -13272.252 315.1405 315.1405 67489.9 67489.9 -605.81192 -605.81192 20000 -13109.948 -13109.948 -13272.406 -13272.406 314.28612 314.28612 67487.265 67487.265 -520.37943 -520.37943 Loop time of 123.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.256 hours/ns, 8.109 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.84 | 122.84 | 122.84 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058731 | 0.058731 | 0.058731 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.37454 | 0.37454 | 0.37454 | 0.0 | 0.30 Other | | 0.04917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280576.0 ave 280576 max 280576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280576 Ave neighs/atom = 70.144000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.418070206431, Press = 1.51736831519645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13109.948 -13109.948 -13272.406 -13272.406 314.28612 314.28612 67487.265 67487.265 -520.37943 -520.37943 21000 -13111.39 -13111.39 -13270.839 -13270.839 308.46395 308.46395 67351.28 67351.28 1016.0976 1016.0976 Loop time of 113.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.544 hours/ns, 8.806 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.23 | 113.23 | 113.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039161 | 0.039161 | 0.039161 | 0.0 | 0.03 Output | 6.3e-05 | 6.3e-05 | 6.3e-05 | 0.0 | 0.00 Modify | 0.24827 | 0.24827 | 0.24827 | 0.0 | 0.22 Other | | 0.0394 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280730.0 ave 280730 max 280730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280730 Ave neighs/atom = 70.182500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.470316153967, Press = -0.169745604596045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13111.39 -13111.39 -13270.839 -13270.839 308.46395 308.46395 67351.28 67351.28 1016.0976 1016.0976 22000 -13103.042 -13103.042 -13269.418 -13269.418 321.86529 321.86529 67481.68 67481.68 -165.30054 -165.30054 Loop time of 102.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.478 hours/ns, 9.754 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.22 | 102.22 | 102.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038925 | 0.038925 | 0.038925 | 0.0 | 0.04 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.21328 | 0.21328 | 0.21328 | 0.0 | 0.21 Other | | 0.04899 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281708.0 ave 281708 max 281708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281708 Ave neighs/atom = 70.427000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.596504983993, Press = -2.61550827028589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13103.042 -13103.042 -13269.418 -13269.418 321.86529 321.86529 67481.68 67481.68 -165.30054 -165.30054 23000 -13110.13 -13110.13 -13270.724 -13270.724 310.68057 310.68057 67525.8 67525.8 -914.82809 -914.82809 Loop time of 98.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.453 hours/ns, 10.118 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.451 | 98.451 | 98.451 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.30218 | 0.30218 | 0.30218 | 0.0 | 0.31 Other | | 0.03894 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280460.0 ave 280460 max 280460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280460 Ave neighs/atom = 70.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.67050453305, Press = 0.0522117189120471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13110.13 -13110.13 -13270.724 -13270.724 310.68057 310.68057 67525.8 67525.8 -914.82809 -914.82809 24000 -13107.483 -13107.483 -13270.764 -13270.764 315.87957 315.87957 67382.53 67382.53 745.74725 745.74725 Loop time of 98.7526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.431 hours/ns, 10.126 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.432 | 98.432 | 98.432 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058651 | 0.058651 | 0.058651 | 0.0 | 0.06 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.24296 | 0.24296 | 0.24296 | 0.0 | 0.25 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280200.0 ave 280200 max 280200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280200 Ave neighs/atom = 70.050000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773117778531, Press = 1.91504868013948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13107.483 -13107.483 -13270.764 -13270.764 315.87957 315.87957 67382.53 67382.53 745.74725 745.74725 25000 -13108.317 -13108.317 -13270.424 -13270.424 313.60694 313.60694 67365.355 67365.355 1052.8881 1052.8881 Loop time of 100.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.857 hours/ns, 9.971 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.983 | 99.983 | 99.983 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03906 | 0.03906 | 0.03906 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24504 | 0.24504 | 0.24504 | 0.0 | 0.24 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281472.0 ave 281472 max 281472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281472 Ave neighs/atom = 70.368000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.805710391762, Press = -1.69796404124882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13108.317 -13108.317 -13270.424 -13270.424 313.60694 313.60694 67365.355 67365.355 1052.8881 1052.8881 26000 -13105.928 -13105.928 -13268.943 -13268.943 315.36221 315.36221 67496.111 67496.111 -397.38052 -397.38052 Loop time of 99.2399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.567 hours/ns, 10.077 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.957 | 98.957 | 98.957 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041682 | 0.041682 | 0.041682 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22196 | 0.22196 | 0.22196 | 0.0 | 0.22 Other | | 0.01904 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281570.0 ave 281570 max 281570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281570 Ave neighs/atom = 70.392500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.935875651236, Press = -0.920273704639822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13105.928 -13105.928 -13268.943 -13268.943 315.36221 315.36221 67496.111 67496.111 -397.38052 -397.38052 27000 -13110.46 -13110.46 -13270.275 -13270.275 309.17348 309.17348 67444.729 67444.729 29.00766 29.00766 Loop time of 95.2567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.460 hours/ns, 10.498 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.875 | 94.875 | 94.875 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07916 | 0.07916 | 0.07916 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.24397 | 0.24397 | 0.24397 | 0.0 | 0.26 Other | | 0.05897 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280202.0 ave 280202 max 280202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280202 Ave neighs/atom = 70.050500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930877440627, Press = -0.155716190265848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13110.46 -13110.46 -13270.275 -13270.275 309.17348 309.17348 67444.729 67444.729 29.00766 29.00766 28000 -13109.941 -13109.941 -13272.103 -13272.103 313.71378 313.71378 67421.045 67421.045 185.58081 185.58081 Loop time of 97.3188 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.033 hours/ns, 10.276 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.017 | 97.017 | 97.017 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038352 | 0.038352 | 0.038352 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.24396 | 0.24396 | 0.24396 | 0.0 | 0.25 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281162.0 ave 281162 max 281162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281162 Ave neighs/atom = 70.290500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915401195124, Press = -0.195565632754985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13109.941 -13109.941 -13272.103 -13272.103 313.71378 313.71378 67421.045 67421.045 185.58081 185.58081 29000 -13111.125 -13111.125 -13270.088 -13270.088 307.52469 307.52469 67449.593 67449.593 -17.604247 -17.604247 Loop time of 97.4301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.064 hours/ns, 10.264 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.187 | 97.187 | 97.187 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038688 | 0.038688 | 0.038688 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18404 | 0.18404 | 0.18404 | 0.0 | 0.19 Other | | 0.02023 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281074.0 ave 281074 max 281074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281074 Ave neighs/atom = 70.268500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.960750001674, Press = -1.56156342633687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13111.125 -13111.125 -13270.088 -13270.088 307.52469 307.52469 67449.593 67449.593 -17.604247 -17.604247 30000 -13106.849 -13106.849 -13271.544 -13271.544 318.61415 318.61415 67568.708 67568.708 -1344.2883 -1344.2883 Loop time of 100.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.029 hours/ns, 9.910 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.58 | 100.58 | 100.58 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04608 | 0.04608 | 0.04608 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.2629 | 0.2629 | 0.2629 | 0.0 | 0.26 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281152.0 ave 281152 max 281152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281152 Ave neighs/atom = 70.288000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.984375426636, Press = 0.455614543639629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13106.849 -13106.849 -13271.544 -13271.544 318.61415 318.61415 67568.708 67568.708 -1344.2883 -1344.2883 31000 -13110.447 -13110.447 -13272.269 -13272.269 313.05418 313.05418 67392.423 67392.423 524.85139 524.85139 Loop time of 100.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.933 hours/ns, 9.944 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.28 | 100.28 | 100.28 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038583 | 0.038583 | 0.038583 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.19472 | 0.19472 | 0.19472 | 0.0 | 0.19 Other | | 0.04321 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279766.0 ave 279766 max 279766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279766 Ave neighs/atom = 69.941500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.044251056303, Press = 0.638119759792941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13110.447 -13110.447 -13272.269 -13272.269 313.05418 313.05418 67392.423 67392.423 524.85139 524.85139 32000 -13109.926 -13109.926 -13270.992 -13270.992 311.59209 311.59209 67402.992 67402.992 487.15712 487.15712 Loop time of 99.9102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.753 hours/ns, 10.009 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.561 | 99.561 | 99.561 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058806 | 0.058806 | 0.058806 | 0.0 | 0.06 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.27017 | 0.27017 | 0.27017 | 0.0 | 0.27 Other | | 0.02059 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281442.0 ave 281442 max 281442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281442 Ave neighs/atom = 70.360500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.030176170202, Press = -0.732547206493466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13109.926 -13109.926 -13270.992 -13270.992 311.59209 311.59209 67402.992 67402.992 487.15712 487.15712 33000 -13105.907 -13105.907 -13269.837 -13269.837 317.13465 317.13465 67488.726 67488.726 -338.60379 -338.60379 Loop time of 86.0356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.899 hours/ns, 11.623 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.756 | 85.756 | 85.756 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.22084 | 0.22084 | 0.22084 | 0.0 | 0.26 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281320.0 ave 281320 max 281320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281320 Ave neighs/atom = 70.330000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.052916420196, Press = -0.997290525791286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13105.907 -13105.907 -13269.837 -13269.837 317.13465 317.13465 67488.726 67488.726 -338.60379 -338.60379 34000 -13112.446 -13112.446 -13270.992 -13270.992 306.71835 306.71835 67476.498 67476.498 -346.38387 -346.38387 Loop time of 92.6592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.739 hours/ns, 10.792 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.376 | 92.376 | 92.376 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039055 | 0.039055 | 0.039055 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.20469 | 0.20469 | 0.20469 | 0.0 | 0.22 Other | | 0.03905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280464.0 ave 280464 max 280464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280464 Ave neighs/atom = 70.116000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.024292117158, Press = 0.508239816265983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13112.446 -13112.446 -13270.992 -13270.992 306.71835 306.71835 67476.498 67476.498 -346.38387 -346.38387 35000 -13106.678 -13106.678 -13271.553 -13271.553 318.96088 318.96088 67291.357 67291.357 1788.1672 1788.1672 Loop time of 83.5805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.217 hours/ns, 11.965 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.34 | 83.34 | 83.34 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038507 | 0.038507 | 0.038507 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18282 | 0.18282 | 0.18282 | 0.0 | 0.22 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280734.0 ave 280734 max 280734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280734 Ave neighs/atom = 70.183500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037631946765, Press = 0.452212624538807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13106.678 -13106.678 -13271.553 -13271.553 318.96088 318.96088 67291.357 67291.357 1788.1672 1788.1672 36000 -13108.516 -13108.516 -13268.661 -13268.661 309.81013 309.81013 67436.726 67436.726 256.28003 256.28003 Loop time of 89.7439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.929 hours/ns, 11.143 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.328 | 89.328 | 89.328 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044299 | 0.044299 | 0.044299 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.3118 | 0.3118 | 0.3118 | 0.0 | 0.35 Other | | 0.05943 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282392.0 ave 282392 max 282392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282392 Ave neighs/atom = 70.598000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.071113607182, Press = -1.16665046897513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13108.516 -13108.516 -13268.661 -13268.661 309.81013 309.81013 67436.726 67436.726 256.28003 256.28003 37000 -13109.544 -13109.544 -13271.014 -13271.014 312.3748 312.3748 67487.474 67487.474 -503.38392 -503.38392 Loop time of 83.4279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.174 hours/ns, 11.986 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.169 | 83.169 | 83.169 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038292 | 0.038292 | 0.038292 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20227 | 0.20227 | 0.20227 | 0.0 | 0.24 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281024.0 ave 281024 max 281024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281024 Ave neighs/atom = 70.256000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.096071991501, Press = -0.508708306614676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13109.544 -13109.544 -13271.014 -13271.014 312.3748 312.3748 67487.474 67487.474 -503.38392 -503.38392 38000 -13112.391 -13112.391 -13273.884 -13273.884 312.41902 312.41902 67428.584 67428.584 -38.744848 -38.744848 Loop time of 82.9309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.036 hours/ns, 12.058 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.649 | 82.649 | 82.649 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058365 | 0.058365 | 0.058365 | 0.0 | 0.07 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.20506 | 0.20506 | 0.20506 | 0.0 | 0.25 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280626.0 ave 280626 max 280626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280626 Ave neighs/atom = 70.156500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67446.8473531191 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0