# 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_KimJungLee_2015_NiAlCo__MO_876687166519_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 -687.97591 -687.97591 Loop time of 83.6723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.242 hours/ns, 11.951 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 | 83.418 | 83.418 | 83.418 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 0.05 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.19758 | 0.19758 | 0.19758 | 0.0 | 0.24 Other | | 0.0187 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13097.991 -13097.991 -13268.486 -13268.486 329.83489 329.83489 67538.025 67538.025 -687.97591 -687.97591 2000 -13115.993 -13115.993 -13275.38 -13275.38 308.34333 308.34333 67450.673 67450.673 -366.4911 -366.4911 Loop time of 86.2129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.948 hours/ns, 11.599 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.896 | 85.896 | 85.896 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038785 | 0.038785 | 0.038785 | 0.0 | 0.04 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.19816 | 0.19816 | 0.19816 | 0.0 | 0.23 Other | | 0.07949 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279992.0 ave 279992 max 279992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279992 Ave neighs/atom = 69.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13115.993 -13115.993 -13275.38 -13275.38 308.34333 308.34333 67450.673 67450.673 -366.4911 -366.4911 3000 -13103.76 -13103.76 -13261.858 -13261.858 305.8528 305.8528 67429.905 67429.905 753.216 753.216 Loop time of 86.6035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.057 hours/ns, 11.547 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.365 | 86.365 | 86.365 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 0.04 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.18015 | 0.18015 | 0.18015 | 0.0 | 0.21 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281168.0 ave 281168 max 281168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281168 Ave neighs/atom = 70.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13103.76 -13103.76 -13261.858 -13261.858 305.8528 305.8528 67429.905 67429.905 753.216 753.216 4000 -13113.015 -13113.015 -13271.106 -13271.106 305.83726 305.83726 67428.263 67428.263 98.606158 98.606158 Loop time of 84.5225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.478 hours/ns, 11.831 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.306 | 84.306 | 84.306 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 0.05 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.19 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280364.0 ave 280364 max 280364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280364 Ave neighs/atom = 70.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13113.015 -13113.015 -13271.106 -13271.106 305.83726 305.83726 67428.263 67428.263 98.606158 98.606158 5000 -13107.959 -13107.959 -13267.672 -13267.672 308.97666 308.97666 67512.262 67512.262 -544.36757 -544.36757 Loop time of 88.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.617 hours/ns, 11.284 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.385 | 88.385 | 88.385 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058567 | 0.058567 | 0.058567 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15902 | 0.15902 | 0.15902 | 0.0 | 0.18 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281108.0 ave 281108 max 281108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281108 Ave neighs/atom = 70.277000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.1696228548, Press = -181.816713507126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13107.959 -13107.959 -13267.672 -13267.672 308.97666 308.97666 67512.262 67512.262 -544.36757 -544.36757 6000 -13108.826 -13108.826 -13270.875 -13270.875 313.4946 313.4946 67452.395 67452.395 -53.123463 -53.123463 Loop time of 86.264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.962 hours/ns, 11.592 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.002 | 86.002 | 86.002 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.20386 | 0.20386 | 0.20386 | 0.0 | 0.24 Other | | 0.01964 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280006.0 ave 280006 max 280006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280006 Ave neighs/atom = 70.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.763211016018, Press = 31.4368864899177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13108.826 -13108.826 -13270.875 -13270.875 313.4946 313.4946 67452.395 67452.395 -53.123463 -53.123463 7000 -13109.949 -13109.949 -13273.083 -13273.083 315.59343 315.59343 67301.572 67301.572 1527.049 1527.049 Loop time of 88.2952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.526 hours/ns, 11.326 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.941 | 87.941 | 87.941 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07916 | 0.07916 | 0.07916 | 0.0 | 0.09 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.23601 | 0.23601 | 0.23601 | 0.0 | 0.27 Other | | 0.039 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280940.0 ave 280940 max 280940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280940 Ave neighs/atom = 70.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180494392722, Press = -9.8931607436223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13109.949 -13109.949 -13273.083 -13273.083 315.59343 315.59343 67301.572 67301.572 1527.049 1527.049 8000 -13108.831 -13108.831 -13270.897 -13270.897 313.52766 313.52766 67489.367 67489.367 -524.51015 -524.51015 Loop time of 81.4112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.614 hours/ns, 12.283 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.171 | 81.171 | 81.171 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038544 | 0.038544 | 0.038544 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18317 | 0.18317 | 0.18317 | 0.0 | 0.22 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282348.0 ave 282348 max 282348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282348 Ave neighs/atom = 70.587000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849929998267, Press = -10.4067097606396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13108.831 -13108.831 -13270.897 -13270.897 313.52766 313.52766 67489.367 67489.367 -524.51015 -524.51015 9000 -13112.398 -13112.398 -13275.573 -13275.573 315.67285 315.67285 67477.542 67477.542 -654.80348 -654.80348 Loop time of 86.7165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.088 hours/ns, 11.532 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.431 | 86.431 | 86.431 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078946 | 0.078946 | 0.078946 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18724 | 0.18724 | 0.18724 | 0.0 | 0.22 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280292.0 ave 280292 max 280292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280292 Ave neighs/atom = 70.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.652593271321, Press = 0.961911702121626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13112.398 -13112.398 -13275.573 -13275.573 315.67285 315.67285 67477.542 67477.542 -654.80348 -654.80348 10000 -13111.653 -13111.653 -13272.55 -13272.55 311.26628 311.26628 67427.406 67427.406 11.651868 11.651868 Loop time of 85.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.010 ns/day, 23.772 hours/ns, 11.685 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.319 | 85.319 | 85.319 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038672 | 0.038672 | 0.038672 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20326 | 0.20326 | 0.20326 | 0.0 | 0.24 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280790.0 ave 280790 max 280790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280790 Ave neighs/atom = 70.197500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.240850587467, Press = -0.204497419868678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13111.653 -13111.653 -13272.55 -13272.55 311.26628 311.26628 67427.406 67427.406 11.651868 11.651868 11000 -13107.158 -13107.158 -13272.19 -13272.19 319.26724 319.26724 67425.777 67425.777 187.51138 187.51138 Loop time of 86.0817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.912 hours/ns, 11.617 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.797 | 85.797 | 85.797 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058588 | 0.058588 | 0.058588 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20655 | 0.20655 | 0.20655 | 0.0 | 0.24 Other | | 0.01954 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281074.0 ave 281074 max 281074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281074 Ave neighs/atom = 70.268500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.467190846608, Press = -2.3080401765673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13107.158 -13107.158 -13272.19 -13272.19 319.26724 319.26724 67425.777 67425.777 187.51138 187.51138 12000 -13105.087 -13105.087 -13268.739 -13268.739 316.59472 316.59472 67486.586 67486.586 -274.78128 -274.78128 Loop time of 77.1576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.433 hours/ns, 12.960 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.896 | 76.896 | 76.896 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038762 | 0.038762 | 0.038762 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20387 | 0.20387 | 0.20387 | 0.0 | 0.26 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281244.0 ave 281244 max 281244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281244 Ave neighs/atom = 70.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.58836747403, Press = -6.05839560351329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13105.087 -13105.087 -13268.739 -13268.739 316.59472 316.59472 67486.586 67486.586 -274.78128 -274.78128 13000 -13113.971 -13113.971 -13273.924 -13273.924 309.44 309.44 67538.939 67538.939 -1308.3928 -1308.3928 Loop time of 81.5527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.654 hours/ns, 12.262 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.296 | 81.296 | 81.296 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03854 | 0.03854 | 0.03854 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1989 | 0.1989 | 0.1989 | 0.0 | 0.24 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280668.0 ave 280668 max 280668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280668 Ave neighs/atom = 70.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.815194399342, Press = 2.4943638305607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13113.971 -13113.971 -13273.924 -13273.924 309.44 309.44 67538.939 67538.939 -1308.3928 -1308.3928 14000 -13106.428 -13106.428 -13272.066 -13272.066 320.43819 320.43819 67379.407 67379.407 691.75831 691.75831 Loop time of 76.9826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.384 hours/ns, 12.990 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.735 | 76.735 | 76.735 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18977 | 0.18977 | 0.18977 | 0.0 | 0.25 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280316.0 ave 280316 max 280316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280316 Ave neighs/atom = 70.079000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.72565933967, Press = 1.63823371927563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13106.428 -13106.428 -13272.066 -13272.066 320.43819 320.43819 67379.407 67379.407 691.75831 691.75831 15000 -13110.396 -13110.396 -13273.841 -13273.841 316.19651 316.19651 67437.589 67437.589 -112.98698 -112.98698 Loop time of 77.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.397 hours/ns, 12.982 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.807 | 76.807 | 76.807 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040635 | 0.040635 | 0.040635 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.21 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281354.0 ave 281354 max 281354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281354 Ave neighs/atom = 70.338500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.598892406681, Press = -3.42447587777449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13110.396 -13110.396 -13273.841 -13273.841 316.19651 316.19651 67437.589 67437.589 -112.98698 -112.98698 16000 -13105.242 -13105.242 -13267.781 -13267.781 314.44278 314.44278 67553.967 67553.967 -976.83205 -976.83205 Loop time of 76.6663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.296 hours/ns, 13.044 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.445 | 76.445 | 76.445 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038593 | 0.038593 | 0.038593 | 0.0 | 0.05 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.16282 | 0.16282 | 0.16282 | 0.0 | 0.21 Other | | 0.02032 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281052.0 ave 281052 max 281052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281052 Ave neighs/atom = 70.263000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.625369390801, Press = -0.911787530673382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13105.242 -13105.242 -13267.781 -13267.781 314.44278 314.44278 67553.967 67553.967 -976.83205 -976.83205 17000 -13111.826 -13111.826 -13270.378 -13270.378 306.72916 306.72916 67437.411 67437.411 81.750539 81.750539 Loop time of 78.3308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.759 hours/ns, 12.766 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.1 | 78.1 | 78.1 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03886 | 0.03886 | 0.03886 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.22 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279754.0 ave 279754 max 279754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279754 Ave neighs/atom = 69.938500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.577787536929, Press = 3.14442483557004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13111.826 -13111.826 -13270.378 -13270.378 306.72916 306.72916 67437.411 67437.411 81.750539 81.750539 18000 -13106.865 -13106.865 -13271.432 -13271.432 318.36743 318.36743 67366.513 67366.513 928.28409 928.28409 Loop time of 76.5228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.256 hours/ns, 13.068 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.3 | 76.3 | 76.3 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039116 | 0.039116 | 0.039116 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.22 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280978.0 ave 280978 max 280978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280978 Ave neighs/atom = 70.244500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.500156532507, Press = -1.20682601248322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13106.865 -13106.865 -13271.432 -13271.432 318.36743 318.36743 67366.513 67366.513 928.28409 928.28409 19000 -13113.182 -13113.182 -13274.231 -13274.231 311.56049 311.56049 67475.911 67475.911 -618.33416 -618.33416 Loop time of 77.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.486 hours/ns, 12.928 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.049 | 77.049 | 77.049 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058411 | 0.058411 | 0.058411 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.29 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281434.0 ave 281434 max 281434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281434 Ave neighs/atom = 70.358500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.510754193725, Press = -2.64448148197396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13113.182 -13113.182 -13274.231 -13274.231 311.56049 311.56049 67475.911 67475.911 -618.33416 -618.33416 20000 -13105.65 -13105.65 -13270.216 -13270.216 318.36348 318.36348 67512.97 67512.97 -620.95641 -620.95641 Loop time of 77.1915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.442 hours/ns, 12.955 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.929 | 76.929 | 76.929 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038625 | 0.038625 | 0.038625 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.20485 | 0.20485 | 0.20485 | 0.0 | 0.27 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280840.0 ave 280840 max 280840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280840 Ave neighs/atom = 70.210000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.471163212961, Press = 0.487351900697503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13105.65 -13105.65 -13270.216 -13270.216 318.36348 318.36348 67512.97 67512.97 -620.95641 -620.95641 21000 -13112.296 -13112.296 -13271.104 -13271.104 307.22504 307.22504 67400.14 67400.14 431.47677 431.47677 Loop time of 77.293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.470 hours/ns, 12.938 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77 | 77 | 77 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058822 | 0.058822 | 0.058822 | 0.0 | 0.08 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.21532 | 0.21532 | 0.21532 | 0.0 | 0.28 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280368.0 ave 280368 max 280368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280368 Ave neighs/atom = 70.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.479577716357, Press = 0.592609921894043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13112.296 -13112.296 -13271.104 -13271.104 307.22504 307.22504 67400.14 67400.14 431.47677 431.47677 22000 -13110.606 -13110.606 -13273.689 -13273.689 315.4954 315.4954 67396.624 67396.624 436.68205 436.68205 Loop time of 77.7565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.599 hours/ns, 12.861 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.515 | 77.515 | 77.515 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038658 | 0.038658 | 0.038658 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18407 | 0.18407 | 0.18407 | 0.0 | 0.24 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281356.0 ave 281356 max 281356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281356 Ave neighs/atom = 70.339000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.604979456596, Press = -1.65493725235632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13110.606 -13110.606 -13273.689 -13273.689 315.4954 315.4954 67396.624 67396.624 436.68205 436.68205 23000 -13104.442 -13104.442 -13267.309 -13267.309 315.07678 315.07678 67610.173 67610.173 -1582.3473 -1582.3473 Loop time of 77.0987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.416 hours/ns, 12.970 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.846 | 76.846 | 76.846 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038975 | 0.038975 | 0.038975 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17479 | 0.17479 | 0.17479 | 0.0 | 0.23 Other | | 0.03884 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281418.0 ave 281418 max 281418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281418 Ave neighs/atom = 70.354500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.739995400408, Press = -1.80365420139017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13104.442 -13104.442 -13267.309 -13267.309 315.07678 315.07678 67610.173 67610.173 -1582.3473 -1582.3473 24000 -13110.51 -13110.51 -13272.182 -13272.182 312.76479 312.76479 67426.701 67426.701 117.75319 117.75319 Loop time of 78.3025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.751 hours/ns, 12.771 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.068 | 78.068 | 78.068 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038936 | 0.038936 | 0.038936 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1769 | 0.1769 | 0.1769 | 0.0 | 0.23 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279400.0 ave 279400 max 279400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279400 Ave neighs/atom = 69.850000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.827039736964, Press = 2.45921570631374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13110.51 -13110.51 -13272.182 -13272.182 312.76479 312.76479 67426.701 67426.701 117.75319 117.75319 25000 -13102.786 -13102.786 -13267.388 -13267.388 318.43345 318.43345 67409.262 67409.262 806.06398 806.06398 Loop time of 80.5078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.363 hours/ns, 12.421 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.284 | 80.284 | 80.284 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039071 | 0.039071 | 0.039071 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.21 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281232.0 ave 281232 max 281232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281232 Ave neighs/atom = 70.308000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.906515113817, Press = -0.544422235650792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13102.786 -13102.786 -13267.388 -13267.388 318.43345 318.43345 67409.262 67409.262 806.06398 806.06398 26000 -13108.801 -13108.801 -13270.158 -13270.158 312.15583 312.15583 67472.077 67472.077 -249.42117 -249.42117 Loop time of 74.9985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.833 hours/ns, 13.334 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.741 | 74.741 | 74.741 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038748 | 0.038748 | 0.038748 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.18004 | 0.18004 | 0.18004 | 0.0 | 0.24 Other | | 0.03899 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281144.0 ave 281144 max 281144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281144 Ave neighs/atom = 70.286000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938449261288, Press = -1.40028498123518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13108.801 -13108.801 -13270.158 -13270.158 312.15583 312.15583 67472.077 67472.077 -249.42117 -249.42117 27000 -13107.203 -13107.203 -13268.498 -13268.498 312.03625 312.03625 67514.681 67514.681 -615.12331 -615.12331 Loop time of 77.431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.509 hours/ns, 12.915 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.168 | 77.168 | 77.168 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038687 | 0.038687 | 0.038687 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20551 | 0.20551 | 0.20551 | 0.0 | 0.27 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280532.0 ave 280532 max 280532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280532 Ave neighs/atom = 70.133000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939256333046, Press = 0.309547476316751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13107.203 -13107.203 -13268.498 -13268.498 312.03625 312.03625 67514.681 67514.681 -615.12331 -615.12331 28000 -13114.187 -13114.187 -13274.291 -13274.291 309.73133 309.73133 67355.727 67355.727 713.81965 713.81965 Loop time of 77.2402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.456 hours/ns, 12.947 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.998 | 76.998 | 76.998 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038812 | 0.038812 | 0.038812 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.24 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280546.0 ave 280546 max 280546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280546 Ave neighs/atom = 70.136500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.848027454046, Press = 0.860685673812558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13114.187 -13114.187 -13274.291 -13274.291 309.73133 309.73133 67355.727 67355.727 713.81965 713.81965 29000 -13106.366 -13106.366 -13267.18 -13267.18 311.10489 311.10489 67367.13 67367.13 1141.8327 1141.8327 Loop time of 76.7012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.306 hours/ns, 13.038 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.456 | 76.456 | 76.456 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04044 | 0.04044 | 0.04044 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.22 Other | | 0.03866 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281778.0 ave 281778 max 281778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281778 Ave neighs/atom = 70.444500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843542862824, Press = -2.82676879346454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13106.366 -13106.366 -13267.18 -13267.18 311.10489 311.10489 67367.13 67367.13 1141.8327 1141.8327 30000 -13106.638 -13106.638 -13271.313 -13271.313 318.57433 318.57433 67561.933 67561.933 -1244.1091 -1244.1091 Loop time of 76.2106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.170 hours/ns, 13.122 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.967 | 75.967 | 75.967 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038692 | 0.038692 | 0.038692 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.18396 | 0.18396 | 0.18396 | 0.0 | 0.24 Other | | 0.02087 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281506.0 ave 281506 max 281506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281506 Ave neighs/atom = 70.376500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860763368431, Press = -0.548901220389402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13106.638 -13106.638 -13271.313 -13271.313 318.57433 318.57433 67561.933 67561.933 -1244.1091 -1244.1091 31000 -13105.243 -13105.243 -13269.132 -13269.132 317.05462 317.05462 67455.066 67455.066 60.971774 60.971774 Loop time of 79.3714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.048 hours/ns, 12.599 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.107 | 79.107 | 79.107 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058532 | 0.058532 | 0.058532 | 0.0 | 0.07 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.18709 | 0.18709 | 0.18709 | 0.0 | 0.24 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280006.0 ave 280006 max 280006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280006 Ave neighs/atom = 70.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.898223372658, Press = 0.539282205581527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13105.243 -13105.243 -13269.132 -13269.132 317.05462 317.05462 67455.066 67455.066 60.971774 60.971774 32000 -13112.235 -13112.235 -13272.781 -13272.781 310.58758 310.58758 67400.31 67400.31 415.9293 415.9293 Loop time of 78.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.934 hours/ns, 12.665 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.691 | 78.691 | 78.691 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040579 | 0.040579 | 0.040579 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.21008 | 0.21008 | 0.21008 | 0.0 | 0.27 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280952.0 ave 280952 max 280952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280952 Ave neighs/atom = 70.238000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.888671247859, Press = -0.24235771847559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13112.235 -13112.235 -13272.781 -13272.781 310.58758 310.58758 67400.31 67400.31 415.9293 415.9293 33000 -13107.433 -13107.433 -13270.733 -13270.733 315.91471 315.91471 67487.701 67487.701 -398.44314 -398.44314 Loop time of 78.2017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.723 hours/ns, 12.787 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.941 | 77.941 | 77.941 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038479 | 0.038479 | 0.038479 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.20359 | 0.20359 | 0.20359 | 0.0 | 0.26 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281578.0 ave 281578 max 281578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281578 Ave neighs/atom = 70.394500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.838348275958, Press = -0.706850250017823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13107.433 -13107.433 -13270.733 -13270.733 315.91471 315.91471 67487.701 67487.701 -398.44314 -398.44314 34000 -13108.878 -13108.878 -13269.785 -13269.785 311.28427 311.28427 67494.505 67494.505 -540.00103 -540.00103 Loop time of 77.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.596 hours/ns, 12.863 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.483 | 77.483 | 77.483 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038488 | 0.038488 | 0.038488 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20387 | 0.20387 | 0.20387 | 0.0 | 0.26 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280440.0 ave 280440 max 280440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280440 Ave neighs/atom = 70.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831053435089, Press = 0.788247537711035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13108.878 -13108.878 -13269.785 -13269.785 311.28427 311.28427 67494.505 67494.505 -540.00103 -540.00103 35000 -13113.451 -13113.451 -13274.428 -13274.428 311.4212 311.4212 67325.543 67325.543 1097.5117 1097.5117 Loop time of 77.5917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.366 | 77.366 | 77.366 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16825 | 0.16825 | 0.16825 | 0.0 | 0.22 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280306.0 ave 280306 max 280306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280306 Ave neighs/atom = 70.076500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.760863493495, Press = 0.358576971624559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13113.451 -13113.451 -13274.428 -13274.428 311.4212 311.4212 67325.543 67325.543 1097.5117 1097.5117 36000 -13108.73 -13108.73 -13271.085 -13271.085 314.08672 314.08672 67439.044 67439.044 23.773343 23.773343 Loop time of 79.0901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.969 hours/ns, 12.644 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.847 | 78.847 | 78.847 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06042 | 0.06042 | 0.06042 | 0.0 | 0.08 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.16417 | 0.16417 | 0.16417 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282064.0 ave 282064 max 282064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282064 Ave neighs/atom = 70.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.757478995273, Press = -1.3592085999736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13108.73 -13108.73 -13271.085 -13271.085 314.08672 314.08672 67439.044 67439.044 23.773343 23.773343 37000 -13110.055 -13110.055 -13271.213 -13271.213 311.77164 311.77164 67515.304 67515.304 -837.52483 -837.52483 Loop time of 78.41 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.781 hours/ns, 12.753 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.169 | 78.169 | 78.169 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038528 | 0.038528 | 0.038528 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18398 | 0.18398 | 0.18398 | 0.0 | 0.23 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281002.0 ave 281002 max 281002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281002 Ave neighs/atom = 70.250500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.749546250527, Press = -0.174778175353466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13110.055 -13110.055 -13271.213 -13271.213 311.77164 311.77164 67515.304 67515.304 -837.52483 -837.52483 38000 -13114.663 -13114.663 -13272.961 -13272.961 306.23837 306.23837 67426.766 67426.766 9.4985099 9.4985099 Loop time of 81.3737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.604 hours/ns, 12.289 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.107 | 81.107 | 81.107 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039039 | 0.039039 | 0.039039 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20751 | 0.20751 | 0.20751 | 0.0 | 0.26 Other | | 0.01979 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280448.0 ave 280448 max 280448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280448 Ave neighs/atom = 70.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.738443556492, Press = -0.06611655174388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13114.663 -13114.663 -13272.961 -13272.961 306.23837 306.23837 67426.766 67426.766 9.4985099 9.4985099 39000 -13106.172 -13106.172 -13269.306 -13269.306 315.59404 315.59404 67462.301 67462.301 -90.525653 -90.525653 Loop time of 77.2695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.464 hours/ns, 12.942 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.979 | 76.979 | 76.979 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06879 | 0.06879 | 0.06879 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.26 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281186.0 ave 281186 max 281186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281186 Ave neighs/atom = 70.296500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708630198303, Press = -0.0787598370976694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13106.172 -13106.172 -13269.306 -13269.306 315.59404 315.59404 67462.301 67462.301 -90.525653 -90.525653 40000 -13102.459 -13102.459 -13266.115 -13266.115 316.60336 316.60336 67462.939 67462.939 138.22448 138.22448 Loop time of 81.6212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.673 hours/ns, 12.252 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.298 | 81.298 | 81.298 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.26537 | 0.26537 | 0.26537 | 0.0 | 0.33 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280844.0 ave 280844 max 280844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280844 Ave neighs/atom = 70.211000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.742971388418, Press = -0.441905429984727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13102.459 -13102.459 -13266.115 -13266.115 316.60336 316.60336 67462.939 67462.939 138.22448 138.22448 41000 -13107.859 -13107.859 -13268.842 -13268.842 311.43293 311.43293 67458.026 67458.026 -64.20224 -64.20224 Loop time of 78.5839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.829 hours/ns, 12.725 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.299 | 78.299 | 78.299 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060836 | 0.060836 | 0.060836 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20473 | 0.20473 | 0.20473 | 0.0 | 0.26 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280580.0 ave 280580 max 280580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280580 Ave neighs/atom = 70.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772462723913, Press = -0.139579646516342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13107.859 -13107.859 -13268.842 -13268.842 311.43293 311.43293 67458.026 67458.026 -64.20224 -64.20224 42000 -13113.161 -13113.161 -13272.496 -13272.496 308.24477 308.24477 67431.359 67431.359 -4.8493666 -4.8493666 Loop time of 77.8512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.625 hours/ns, 12.845 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.609 | 77.609 | 77.609 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039321 | 0.039321 | 0.039321 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.18413 | 0.18413 | 0.18413 | 0.0 | 0.24 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280756.0 ave 280756 max 280756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280756 Ave neighs/atom = 70.189000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.788214668026, Press = 0.144052433398611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13113.161 -13113.161 -13272.496 -13272.496 308.24477 308.24477 67431.359 67431.359 -4.8493666 -4.8493666 43000 -13107.683 -13107.683 -13266.989 -13266.989 308.18858 308.18858 67404.231 67404.231 738.70431 738.70431 Loop time of 72.839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.233 hours/ns, 13.729 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.618 | 72.618 | 72.618 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038752 | 0.038752 | 0.038752 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16373 | 0.16373 | 0.16373 | 0.0 | 0.22 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281220.0 ave 281220 max 281220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281220 Ave neighs/atom = 70.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77227691077, Press = -0.111248955208247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13107.683 -13107.683 -13266.989 -13266.989 308.18858 308.18858 67404.231 67404.231 738.70431 738.70431 44000 -13110.966 -13110.966 -13272.981 -13272.981 313.42871 313.42871 67443.487 67443.487 -141.13091 -141.13091 Loop time of 72.782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.217 hours/ns, 13.740 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.538 | 72.538 | 72.538 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060529 | 0.060529 | 0.060529 | 0.0 | 0.08 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.16489 | 0.16489 | 0.16489 | 0.0 | 0.23 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280878.0 ave 280878 max 280878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280878 Ave neighs/atom = 70.219500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.72364593071, Press = -0.857617678394824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13110.966 -13110.966 -13272.981 -13272.981 313.42871 313.42871 67443.487 67443.487 -141.13091 -141.13091 45000 -13111.361 -13111.361 -13271.779 -13271.779 310.34039 310.34039 67551.736 67551.736 -1317.4232 -1317.4232 Loop time of 73.0905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.303 hours/ns, 13.682 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.868 | 72.868 | 72.868 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16476 | 0.16476 | 0.16476 | 0.0 | 0.23 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281288.0 ave 281288 max 281288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281288 Ave neighs/atom = 70.322000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.726055863181, Press = -0.103450852888622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13111.361 -13111.361 -13271.779 -13271.779 310.34039 310.34039 67551.736 67551.736 -1317.4232 -1317.4232 46000 -13102.59 -13102.59 -13266.407 -13266.407 316.91632 316.91632 67411.716 67411.716 729.95746 729.95746 Loop time of 72.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.147 hours/ns, 13.788 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.307 | 72.307 | 72.307 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038619 | 0.038619 | 0.038619 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.23 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280072.0 ave 280072 max 280072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280072 Ave neighs/atom = 70.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76741153352, Press = 0.613445680041331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13102.59 -13102.59 -13266.407 -13266.407 316.91632 316.91632 67411.716 67411.716 729.95746 729.95746 47000 -13109.728 -13109.728 -13270.198 -13270.198 310.44033 310.44033 67374.812 67374.812 818.34396 818.34396 Loop time of 72.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.258 hours/ns, 13.712 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.674 | 72.674 | 72.674 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038958 | 0.038958 | 0.038958 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18501 | 0.18501 | 0.18501 | 0.0 | 0.25 Other | | 0.03051 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281192.0 ave 281192 max 281192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281192 Ave neighs/atom = 70.298000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.811615189255, Press = -0.681436009716495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13109.728 -13109.728 -13270.198 -13270.198 310.44033 310.44033 67374.812 67374.812 818.34396 818.34396 48000 -13107.215 -13107.215 -13268.997 -13268.997 312.97754 312.97754 67476.046 67476.046 -200.62754 -200.62754 Loop time of 73.4764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.410 hours/ns, 13.610 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.234 | 73.234 | 73.234 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038795 | 0.038795 | 0.038795 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18501 | 0.18501 | 0.18501 | 0.0 | 0.25 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281766.0 ave 281766 max 281766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281766 Ave neighs/atom = 70.441500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.826064133372, Press = -0.432148685136369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13107.215 -13107.215 -13268.997 -13268.997 312.97754 312.97754 67476.046 67476.046 -200.62754 -200.62754 49000 -13111.998 -13111.998 -13272.597 -13272.597 310.68927 310.68927 67447.156 67447.156 -190.10773 -190.10773 Loop time of 72.4489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.125 hours/ns, 13.803 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.228 | 72.228 | 72.228 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038809 | 0.038809 | 0.038809 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1637 | 0.1637 | 0.1637 | 0.0 | 0.23 Other | | 0.01882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280458.0 ave 280458 max 280458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280458 Ave neighs/atom = 70.114500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.83457497425, Press = 0.165974927469247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13111.998 -13111.998 -13272.597 -13272.597 310.68927 310.68927 67447.156 67447.156 -190.10773 -190.10773 50000 -13105.223 -13105.223 -13267.577 -13267.577 314.08584 314.08584 67399.639 67399.639 766.07064 766.07064 Loop time of 69.7748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.382 hours/ns, 14.332 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.543 | 69.543 | 69.543 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038603 | 0.038603 | 0.038603 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16436 | 0.16436 | 0.16436 | 0.0 | 0.24 Other | | 0.02925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281166.0 ave 281166 max 281166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281166 Ave neighs/atom = 70.291500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.854797077343, Press = -0.0394319114893889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13105.223 -13105.223 -13267.577 -13267.577 314.08584 314.08584 67399.639 67399.639 766.07064 766.07064 51000 -13112.336 -13112.336 -13273.632 -13273.632 312.03828 312.03828 67447.696 67447.696 -217.56804 -217.56804 Loop time of 70.7978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.666 hours/ns, 14.125 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.576 | 70.576 | 70.576 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03887 | 0.03887 | 0.03887 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.23 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281268.0 ave 281268 max 281268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281268 Ave neighs/atom = 70.317000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.865196018692, Press = -0.914684250961849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13112.336 -13112.336 -13273.632 -13273.632 312.03828 312.03828 67447.696 67447.696 -217.56804 -217.56804 52000 -13109.252 -13109.252 -13270.156 -13270.156 311.2798 311.2798 67580.665 67580.665 -1546.3881 -1546.3881 Loop time of 70.3623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.545 hours/ns, 14.212 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.14 | 70.14 | 70.14 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039175 | 0.039175 | 0.039175 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.23 Other | | 0.01895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280882.0 ave 280882 max 280882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280882 Ave neighs/atom = 70.220500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.868987462752, Press = 0.34205456593929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13109.252 -13109.252 -13270.156 -13270.156 311.2798 311.2798 67580.665 67580.665 -1546.3881 -1546.3881 53000 -13108.104 -13108.104 -13271.119 -13271.119 315.36369 315.36369 67379.66 67379.66 713.32629 713.32629 Loop time of 72.4314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.120 hours/ns, 13.806 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.189 | 72.189 | 72.189 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039571 | 0.039571 | 0.039571 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18424 | 0.18424 | 0.18424 | 0.0 | 0.25 Other | | 0.01873 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279818.0 ave 279818 max 279818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279818 Ave neighs/atom = 69.954500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.917385065265, Press = 0.560502433385361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13108.104 -13108.104 -13271.119 -13271.119 315.36369 315.36369 67379.66 67379.66 713.32629 713.32629 54000 -13106.058 -13106.058 -13272.085 -13272.085 321.19096 321.19096 67402.167 67402.167 478.54081 478.54081 Loop time of 72.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.031 hours/ns, 13.867 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.87 | 71.87 | 71.87 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058554 | 0.058554 | 0.058554 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16478 | 0.16478 | 0.16478 | 0.0 | 0.23 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281252.0 ave 281252 max 281252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281252 Ave neighs/atom = 70.313000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926649435006, Press = -0.484621909385716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13106.058 -13106.058 -13272.085 -13272.085 321.19096 321.19096 67402.167 67402.167 478.54081 478.54081 55000 -13109.132 -13109.132 -13271.336 -13271.336 313.79469 313.79469 67505.97 67505.97 -721.53723 -721.53723 Loop time of 71.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.747 hours/ns, 14.067 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.828 | 70.828 | 70.828 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058722 | 0.058722 | 0.058722 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18372 | 0.18372 | 0.18372 | 0.0 | 0.26 Other | | 0.01872 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281500.0 ave 281500 max 281500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281500 Ave neighs/atom = 70.375000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.931769351864, Press = -0.234761815483638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13109.132 -13109.132 -13271.336 -13271.336 313.79469 313.79469 67505.97 67505.97 -721.53723 -721.53723 56000 -13104.482 -13104.482 -13270.1 -13270.1 320.39871 320.39871 67457.257 67457.257 -22.210908 -22.210908 Loop time of 73.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.527 hours/ns, 13.532 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.663 | 73.663 | 73.663 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039001 | 0.039001 | 0.039001 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17654 | 0.17654 | 0.17654 | 0.0 | 0.24 Other | | 0.01892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280358.0 ave 280358 max 280358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280358 Ave neighs/atom = 70.089500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.947019826829, Press = 0.362483784941162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13104.482 -13104.482 -13270.1 -13270.1 320.39871 320.39871 67457.257 67457.257 -22.210908 -22.210908 57000 -13108.46 -13108.46 -13272.078 -13272.078 316.53005 316.53005 67381.7 67381.7 699.39596 699.39596 Loop time of 73.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.468 hours/ns, 13.571 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.422 | 73.422 | 73.422 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038473 | 0.038473 | 0.038473 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20567 | 0.20567 | 0.20567 | 0.0 | 0.28 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280636.0 ave 280636 max 280636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280636 Ave neighs/atom = 70.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.998080560998, Press = -0.376053275340138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13108.46 -13108.46 -13272.078 -13272.078 316.53005 316.53005 67381.7 67381.7 699.39596 699.39596 58000 -13106.6 -13106.6 -13270.406 -13270.406 316.89357 316.89357 67596.403 67596.403 -1600.5714 -1600.5714 Loop time of 67.0814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.634 hours/ns, 14.907 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.86 | 66.86 | 66.86 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.24 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281468.0 ave 281468 max 281468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281468 Ave neighs/atom = 70.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.015651131729, Press = -1.17638703283267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13106.6 -13106.6 -13270.406 -13270.406 316.89357 316.89357 67596.403 67596.403 -1600.5714 -1600.5714 59000 -13113.733 -13113.733 -13273.183 -13273.183 308.46681 308.46681 67507.43 67507.43 -896.35252 -896.35252 Loop time of 67.5829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.773 hours/ns, 14.797 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.359 | 67.359 | 67.359 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.24 Other | | 0.02186 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279590.0 ave 279590 max 279590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279590 Ave neighs/atom = 69.897500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.026925909442, Press = 0.774181902292249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13113.733 -13113.733 -13273.183 -13273.183 308.46681 308.46681 67507.43 67507.43 -896.35252 -896.35252 60000 -13107.318 -13107.318 -13269.09 -13269.09 312.95851 312.95851 67362.401 67362.401 1114.0599 1114.0599 Loop time of 67.3438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.707 hours/ns, 14.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.123 | 67.123 | 67.123 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038244 | 0.038244 | 0.038244 | 0.0 | 0.06 Output | 6.65e-05 | 6.65e-05 | 6.65e-05 | 0.0 | 0.00 Modify | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.24 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280358.0 ave 280358 max 280358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280358 Ave neighs/atom = 70.089500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.006403583848, Press = 0.208044881142542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13107.318 -13107.318 -13269.09 -13269.09 312.95851 312.95851 67362.401 67362.401 1114.0599 1114.0599 61000 -13104.868 -13104.868 -13267.702 -13267.702 315.01463 315.01463 67442.458 67442.458 302.72285 302.72285 Loop time of 67.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.810 hours/ns, 14.768 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.495 | 67.495 | 67.495 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038448 | 0.038448 | 0.038448 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.24 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281454.0 ave 281454 max 281454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281454 Ave neighs/atom = 70.363500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.988656249092, Press = -0.431096607249273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13104.868 -13104.868 -13267.702 -13267.702 315.01463 315.01463 67442.458 67442.458 302.72285 302.72285 62000 -13111.52 -13111.52 -13268.965 -13268.965 304.5884 304.5884 67476.859 67476.859 -403.83067 -403.83067 Loop time of 67.137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.649 hours/ns, 14.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.917 | 66.917 | 66.917 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03827 | 0.03827 | 0.03827 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.24 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280882.0 ave 280882 max 280882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280882 Ave neighs/atom = 70.220500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67446.1109217198 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0