# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -13288.467 -13288.467 -13440 -13440 293.15 293.15 66167.25 66167.25 2446.1515 2446.1515 1000 -13120.358 -13120.358 -13281.421 -13281.421 311.58758 311.58758 67342.825 67342.825 460.24889 460.24889 Loop time of 82.8404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.011 hours/ns, 12.071 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.601 | 82.601 | 82.601 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.05 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.18245 | 0.18245 | 0.18245 | 0.0 | 0.22 Other | | 0.01875 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13120.358 -13120.358 -13281.421 -13281.421 311.58758 311.58758 67342.825 67342.825 460.24889 460.24889 2000 -13137.099 -13137.099 -13284.832 -13284.832 285.79968 285.79968 67337.849 67337.849 55.575816 55.575816 Loop time of 84.2564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.405 hours/ns, 11.869 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.95 | 83.95 | 83.95 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078876 | 0.078876 | 0.078876 | 0.0 | 0.09 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.20841 | 0.20841 | 0.20841 | 0.0 | 0.25 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282292.0 ave 282292 max 282292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282292 Ave neighs/atom = 70.573000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13137.099 -13137.099 -13284.832 -13284.832 285.79968 285.79968 67337.849 67337.849 55.575816 55.575816 3000 -13126.302 -13126.302 -13273.049 -13273.049 283.89204 283.89204 67374.641 67374.641 377.59978 377.59978 Loop time of 85.3698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.012 ns/day, 23.714 hours/ns, 11.714 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.152 | 85.152 | 85.152 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03854 | 0.03854 | 0.03854 | 0.0 | 0.05 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.19 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282664.0 ave 282664 max 282664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282664 Ave neighs/atom = 70.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13126.302 -13126.302 -13273.049 -13273.049 283.89204 283.89204 67374.641 67374.641 377.59978 377.59978 4000 -13134.176 -13134.176 -13282.226 -13282.226 286.4127 286.4127 67346.851 67346.851 57.550229 57.550229 Loop time of 85.274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.687 hours/ns, 11.727 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.015 | 85.015 | 85.015 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05856 | 0.05856 | 0.05856 | 0.0 | 0.07 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.18025 | 0.18025 | 0.18025 | 0.0 | 0.21 Other | | 0.01973 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281420.0 ave 281420 max 281420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281420 Ave neighs/atom = 70.355000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13134.176 -13134.176 -13282.226 -13282.226 286.4127 286.4127 67346.851 67346.851 57.550229 57.550229 5000 -13130.352 -13130.352 -13279.931 -13279.931 289.37116 289.37116 67366.533 67366.533 80.270629 80.270629 Loop time of 86.0699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.908 hours/ns, 11.618 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.725 | 85.725 | 85.725 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059524 | 0.059524 | 0.059524 | 0.0 | 0.07 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.24668 | 0.24668 | 0.24668 | 0.0 | 0.29 Other | | 0.0389 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282340.0 ave 282340 max 282340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282340 Ave neighs/atom = 70.585000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.113469595816, Press = -251.259183203981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13130.352 -13130.352 -13279.931 -13279.931 289.37116 289.37116 67366.533 67366.533 80.270629 80.270629 6000 -13129.899 -13129.899 -13279.701 -13279.701 289.80189 289.80189 67427.319 67427.319 -576.26393 -576.26393 Loop time of 83.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.329 hours/ns, 11.907 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.711 | 83.711 | 83.711 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038971 | 0.038971 | 0.038971 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.21638 | 0.21638 | 0.21638 | 0.0 | 0.26 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282124.0 ave 282124 max 282124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282124 Ave neighs/atom = 70.531000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.648676694167, Press = -30.5405621196194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13129.899 -13129.899 -13279.701 -13279.701 289.80189 289.80189 67427.319 67427.319 -576.26393 -576.26393 7000 -13132.505 -13132.505 -13284.442 -13284.442 293.93294 293.93294 67483.951 67483.951 -1587.5619 -1587.5619 Loop time of 80.6519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.403 hours/ns, 12.399 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.429 | 80.429 | 80.429 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038879 | 0.038879 | 0.038879 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1648 | 0.1648 | 0.1648 | 0.0 | 0.20 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281838.0 ave 281838 max 281838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281838 Ave neighs/atom = 70.459500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.16581851598, Press = -4.16237662555464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13132.505 -13132.505 -13284.442 -13284.442 293.93294 293.93294 67483.951 67483.951 -1587.5619 -1587.5619 8000 -13129.222 -13129.222 -13284.649 -13284.649 300.6839 300.6839 67430.538 67430.538 -900.11101 -900.11101 Loop time of 83.7573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.266 hours/ns, 11.939 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.492 | 83.492 | 83.492 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038819 | 0.038819 | 0.038819 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.2079 | 0.2079 | 0.2079 | 0.0 | 0.25 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281374.0 ave 281374 max 281374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281374 Ave neighs/atom = 70.343500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.96996775232, Press = 5.88814505039083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13129.222 -13129.222 -13284.649 -13284.649 300.6839 300.6839 67430.538 67430.538 -900.11101 -900.11101 9000 -13130.205 -13130.205 -13280.096 -13280.096 289.97518 289.97518 67344.611 67344.611 304.62038 304.62038 Loop time of 84.6039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.501 hours/ns, 11.820 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.252 | 84.252 | 84.252 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038929 | 0.038929 | 0.038929 | 0.0 | 0.05 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.25087 | 0.25087 | 0.25087 | 0.0 | 0.30 Other | | 0.06165 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281800.0 ave 281800 max 281800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281800 Ave neighs/atom = 70.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.171866895771, Press = 2.57196454308856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13130.205 -13130.205 -13280.096 -13280.096 289.97518 289.97518 67344.611 67344.611 304.62038 304.62038 10000 -13131.255 -13131.255 -13281.936 -13281.936 291.50231 291.50231 67334.324 67334.324 299.22145 299.22145 Loop time of 86.2554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.960 hours/ns, 11.593 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.992 | 85.992 | 85.992 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.2055 | 0.2055 | 0.2055 | 0.0 | 0.24 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282684.0 ave 282684 max 282684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282684 Ave neighs/atom = 70.671000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.490505131135, Press = -2.45059087276474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13131.255 -13131.255 -13281.936 -13281.936 291.50231 291.50231 67334.324 67334.324 299.22145 299.22145 11000 -13128.427 -13128.427 -13280.954 -13280.954 295.073 295.073 67367.676 67367.676 40.215432 40.215432 Loop time of 86.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.125 hours/ns, 11.514 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.528 | 86.528 | 86.528 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 0.05 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.24356 | 0.24356 | 0.24356 | 0.0 | 0.28 Other | | 0.03876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282588.0 ave 282588 max 282588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282588 Ave neighs/atom = 70.647000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.481201716608, Press = -3.59386517767514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13128.427 -13128.427 -13280.954 -13280.954 295.073 295.073 67367.676 67367.676 40.215432 40.215432 12000 -13133.067 -13133.067 -13281.942 -13281.942 288.00989 288.00989 67381.803 67381.803 -212.65157 -212.65157 Loop time of 81.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.716 hours/ns, 12.228 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.517 | 81.517 | 81.517 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038673 | 0.038673 | 0.038673 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20338 | 0.20338 | 0.20338 | 0.0 | 0.25 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282088.0 ave 282088 max 282088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282088 Ave neighs/atom = 70.522000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.514208325894, Press = -3.81599244843119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13133.067 -13133.067 -13281.942 -13281.942 288.00989 288.00989 67381.803 67381.803 -212.65157 -212.65157 13000 -13124.324 -13124.324 -13279.6 -13279.6 300.39127 300.39127 67470.293 67470.293 -937.93393 -937.93393 Loop time of 80.1268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.257 hours/ns, 12.480 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.858 | 79.858 | 79.858 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062088 | 0.062088 | 0.062088 | 0.0 | 0.08 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18701 | 0.18701 | 0.18701 | 0.0 | 0.23 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282148.0 ave 282148 max 282148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282148 Ave neighs/atom = 70.537000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.675418708547, Press = -2.62377764351786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13124.324 -13124.324 -13279.6 -13279.6 300.39127 300.39127 67470.293 67470.293 -937.93393 -937.93393 14000 -13134.343 -13134.343 -13284.079 -13284.079 289.67326 289.67326 67417.812 67417.812 -826.98451 -826.98451 Loop time of 79.0344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.954 hours/ns, 12.653 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.815 | 78.815 | 78.815 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.21 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281380.0 ave 281380 max 281380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281380 Ave neighs/atom = 70.345000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.682331009311, Press = 1.2231527685361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13134.343 -13134.343 -13284.079 -13284.079 289.67326 289.67326 67417.812 67417.812 -826.98451 -826.98451 15000 -13132.151 -13132.151 -13282.727 -13282.727 291.29986 291.29986 67366.283 67366.283 -119.53487 -119.53487 Loop time of 78.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.867 hours/ns, 12.703 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.457 | 78.457 | 78.457 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038927 | 0.038927 | 0.038927 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20459 | 0.20459 | 0.20459 | 0.0 | 0.26 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281910.0 ave 281910 max 281910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281910 Ave neighs/atom = 70.477500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.485985923333, Press = 2.73271462953413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13132.151 -13132.151 -13282.727 -13282.727 291.29986 291.29986 67366.283 67366.283 -119.53487 -119.53487 16000 -13131.699 -13131.699 -13284.792 -13284.792 296.1698 296.1698 67313.719 67313.719 367.16291 367.16291 Loop time of 78.7714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.881 hours/ns, 12.695 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.52 | 78.52 | 78.52 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068655 | 0.068655 | 0.068655 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16368 | 0.16368 | 0.16368 | 0.0 | 0.21 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282392.0 ave 282392 max 282392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282392 Ave neighs/atom = 70.598000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372372414126, Press = 0.183670488860495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13131.699 -13131.699 -13284.792 -13284.792 296.1698 296.1698 67313.719 67313.719 367.16291 367.16291 17000 -13128.13 -13128.13 -13282.28 -13282.28 298.21366 298.21366 67345.568 67345.568 216.78801 216.78801 Loop time of 78.4083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.780 hours/ns, 12.754 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.101 | 78.101 | 78.101 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038893 | 0.038893 | 0.038893 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.22935 | 0.22935 | 0.22935 | 0.0 | 0.29 Other | | 0.03887 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282942.0 ave 282942 max 282942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282942 Ave neighs/atom = 70.735500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.376428339813, Press = -1.19796023835872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13128.13 -13128.13 -13282.28 -13282.28 298.21366 298.21366 67345.568 67345.568 216.78801 216.78801 18000 -13131.18 -13131.18 -13278.327 -13278.327 284.66585 284.66585 67325.486 67325.486 598.67049 598.67049 Loop time of 79.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.068 hours/ns, 12.587 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.139 | 79.139 | 79.139 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039073 | 0.039073 | 0.039073 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24829 | 0.24829 | 0.24829 | 0.0 | 0.31 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282680.0 ave 282680 max 282680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282680 Ave neighs/atom = 70.670000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.233781302658, Press = -1.11788397140234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13131.18 -13131.18 -13278.327 -13278.327 284.66585 284.66585 67325.486 67325.486 598.67049 598.67049 19000 -13132.646 -13132.646 -13282.721 -13282.721 290.33104 290.33104 67316.014 67316.014 427.58701 427.58701 Loop time of 78.4684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.797 hours/ns, 12.744 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.237 | 78.237 | 78.237 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047279 | 0.047279 | 0.047279 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16514 | 0.16514 | 0.16514 | 0.0 | 0.21 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282288.0 ave 282288 max 282288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282288 Ave neighs/atom = 70.572000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.251815518377, Press = -1.87407318907037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13132.646 -13132.646 -13282.721 -13282.721 290.33104 290.33104 67316.014 67316.014 427.58701 427.58701 20000 -13129.3 -13129.3 -13281.636 -13281.636 294.70257 294.70257 67369.805 67369.805 -136.73687 -136.73687 Loop time of 77.6866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.580 hours/ns, 12.872 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.462 | 77.462 | 77.462 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038702 | 0.038702 | 0.038702 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.21 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282508.0 ave 282508 max 282508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282508 Ave neighs/atom = 70.627000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.1943523344, Press = -4.31610843948086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13129.3 -13129.3 -13281.636 -13281.636 294.70257 294.70257 67369.805 67369.805 -136.73687 -136.73687 21000 -13136.61 -13136.61 -13286.43 -13286.43 289.83767 289.83767 67421.548 67421.548 -1037.4151 -1037.4151 Loop time of 76.2913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.192 hours/ns, 13.108 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.049 | 76.049 | 76.049 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039664 | 0.039664 | 0.039664 | 0.0 | 0.05 Output | 5.84e-05 | 5.84e-05 | 5.84e-05 | 0.0 | 0.00 Modify | 0.18357 | 0.18357 | 0.18357 | 0.0 | 0.24 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281782.0 ave 281782 max 281782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281782 Ave neighs/atom = 70.445500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.090627452705, Press = -2.59746304540346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13136.61 -13136.61 -13286.43 -13286.43 289.83767 289.83767 67421.548 67421.548 -1037.4151 -1037.4151 22000 -13128.367 -13128.367 -13279.725 -13279.725 292.81093 292.81093 67446.246 67446.246 -803.11982 -803.11982 Loop time of 79.1247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.979 hours/ns, 12.638 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.9 | 78.9 | 78.9 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03867 | 0.03867 | 0.03867 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16714 | 0.16714 | 0.16714 | 0.0 | 0.21 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282270.0 ave 282270 max 282270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282270 Ave neighs/atom = 70.567500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.016412823614, Press = -0.615106820276835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13128.367 -13128.367 -13279.725 -13279.725 292.81093 292.81093 67446.246 67446.246 -803.11982 -803.11982 23000 -13130.701 -13130.701 -13284.268 -13284.268 297.08584 297.08584 67393.622 67393.622 -467.13131 -467.13131 Loop time of 78.2965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.749 hours/ns, 12.772 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.075 | 78.075 | 78.075 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038662 | 0.038662 | 0.038662 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16431 | 0.16431 | 0.16431 | 0.0 | 0.21 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281514.0 ave 281514 max 281514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281514 Ave neighs/atom = 70.378500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.958797768324, Press = 0.365934305535459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13130.701 -13130.701 -13284.268 -13284.268 297.08584 297.08584 67393.622 67393.622 -467.13131 -467.13131 24000 -13129.594 -13129.594 -13280.435 -13280.435 291.81282 291.81282 67352.369 67352.369 163.66068 163.66068 Loop time of 79.631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.120 hours/ns, 12.558 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.325 | 79.325 | 79.325 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038492 | 0.038492 | 0.038492 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2483 | 0.2483 | 0.2483 | 0.0 | 0.31 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282332.0 ave 282332 max 282332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282332 Ave neighs/atom = 70.583000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.956935329579, Press = 0.57098645157668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13129.594 -13129.594 -13280.435 -13280.435 291.81282 291.81282 67352.369 67352.369 163.66068 163.66068 25000 -13133.552 -13133.552 -13286.577 -13286.577 296.03586 296.03586 67269.971 67269.971 751.12396 751.12396 Loop time of 77.7971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.610 hours/ns, 12.854 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.528 | 77.528 | 77.528 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058994 | 0.058994 | 0.058994 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.19087 | 0.19087 | 0.19087 | 0.0 | 0.25 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282456.0 ave 282456 max 282456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282456 Ave neighs/atom = 70.614000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.050842948531, Press = 0.616658926135995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13133.552 -13133.552 -13286.577 -13286.577 296.03586 296.03586 67269.971 67269.971 751.12396 751.12396 26000 -13129.573 -13129.573 -13282.19 -13282.19 295.24881 295.24881 67196.203 67196.203 1863.0186 1863.0186 Loop time of 79.1593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.989 hours/ns, 12.633 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.918 | 78.918 | 78.918 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058778 | 0.058778 | 0.058778 | 0.0 | 0.07 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16362 | 0.16362 | 0.16362 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283530.0 ave 283530 max 283530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283530 Ave neighs/atom = 70.882500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.033379026484, Press = -0.719493220480003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13129.573 -13129.573 -13282.19 -13282.19 295.24881 295.24881 67196.203 67196.203 1863.0186 1863.0186 27000 -13135.129 -13135.129 -13283.518 -13283.518 287.06982 287.06982 67287.893 67287.893 608.08758 608.08758 Loop time of 77.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.650 hours/ns, 12.830 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.678 | 77.678 | 77.678 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038872 | 0.038872 | 0.038872 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20504 | 0.20504 | 0.20504 | 0.0 | 0.26 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283946.0 ave 283946 max 283946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283946 Ave neighs/atom = 70.986500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954912195001, Press = -1.69857878232705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13135.129 -13135.129 -13283.518 -13283.518 287.06982 287.06982 67287.893 67287.893 608.08758 608.08758 28000 -13127.655 -13127.655 -13281.989 -13281.989 298.57003 298.57003 67383.081 67383.081 -233.53204 -233.53204 Loop time of 75.4142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.948 hours/ns, 13.260 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.152 | 75.152 | 75.152 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039052 | 0.039052 | 0.039052 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20387 | 0.20387 | 0.20387 | 0.0 | 0.27 Other | | 0.01892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283038.0 ave 283038 max 283038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283038 Ave neighs/atom = 70.759500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919275427826, Press = -1.14607584324049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13127.655 -13127.655 -13281.989 -13281.989 298.57003 298.57003 67383.081 67383.081 -233.53204 -233.53204 29000 -13130.788 -13130.788 -13281.322 -13281.322 291.21746 291.21746 67401.191 67401.191 -446.39564 -446.39564 Loop time of 75.5781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.994 hours/ns, 13.231 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.347 | 75.347 | 75.347 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03823 | 0.03823 | 0.03823 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17356 | 0.17356 | 0.17356 | 0.0 | 0.23 Other | | 0.01963 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282270.0 ave 282270 max 282270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282270 Ave neighs/atom = 70.567500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924146547028, Press = -1.04540994949776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13130.788 -13130.788 -13281.322 -13281.322 291.21746 291.21746 67401.191 67401.191 -446.39564 -446.39564 30000 -13130.403 -13130.403 -13281.01 -13281.01 291.35846 291.35846 67445.575 67445.575 -929.18683 -929.18683 Loop time of 75.7582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.044 hours/ns, 13.200 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.537 | 75.537 | 75.537 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038632 | 0.038632 | 0.038632 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16343 | 0.16343 | 0.16343 | 0.0 | 0.22 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281828.0 ave 281828 max 281828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281828 Ave neighs/atom = 70.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915613790436, Press = -0.288726845170122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13130.403 -13130.403 -13281.01 -13281.01 291.35846 291.35846 67445.575 67445.575 -929.18683 -929.18683 31000 -13131.462 -13131.462 -13280.566 -13280.566 288.45162 288.45162 67511.58 67511.58 -1673.3935 -1673.3935 Loop time of 78.8075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.891 hours/ns, 12.689 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.567 | 78.567 | 78.567 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038381 | 0.038381 | 0.038381 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18324 | 0.18324 | 0.18324 | 0.0 | 0.23 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281624.0 ave 281624 max 281624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281624 Ave neighs/atom = 70.406000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.941830854655, Press = 1.32579774020319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13131.462 -13131.462 -13280.566 -13280.566 288.45162 288.45162 67511.58 67511.58 -1673.3935 -1673.3935 32000 -13133.73 -13133.73 -13283.605 -13283.605 289.9433 289.9433 67351.478 67351.478 -37.027425 -37.027425 Loop time of 76.6673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.296 hours/ns, 13.043 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.426 | 76.426 | 76.426 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039024 | 0.039024 | 0.039024 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.1838 | 0.1838 | 0.1838 | 0.0 | 0.24 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280846.0 ave 280846 max 280846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280846 Ave neighs/atom = 70.211500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.931560279593, Press = 1.05990930613342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13133.73 -13133.73 -13283.605 -13283.605 289.9433 289.9433 67351.478 67351.478 -37.027425 -37.027425 33000 -13127.469 -13127.469 -13281.643 -13281.643 298.26106 298.26106 67344.622 67344.622 269.60144 269.60144 Loop time of 79.5176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.088 hours/ns, 12.576 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.258 | 79.258 | 79.258 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038479 | 0.038479 | 0.038479 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20265 | 0.20265 | 0.20265 | 0.0 | 0.25 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282402.0 ave 282402 max 282402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282402 Ave neighs/atom = 70.600500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.932715988634, Press = 0.524362772351742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13127.469 -13127.469 -13281.643 -13281.643 298.26106 298.26106 67344.622 67344.622 269.60144 269.60144 34000 -13133.488 -13133.488 -13284.589 -13284.589 292.31552 292.31552 67316.979 67316.979 268.05433 268.05433 Loop time of 78.5249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.812 hours/ns, 12.735 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.245 | 78.245 | 78.245 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038328 | 0.038328 | 0.038328 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1823 | 0.1823 | 0.1823 | 0.0 | 0.23 Other | | 0.05874 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282502.0 ave 282502 max 282502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282502 Ave neighs/atom = 70.625500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.940303992164, Press = 0.0390735824831221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13133.488 -13133.488 -13284.589 -13284.589 292.31552 292.31552 67316.979 67316.979 268.05433 268.05433 35000 -13128.294 -13128.294 -13279.299 -13279.299 292.13022 292.13022 67295.646 67295.646 885.50886 885.50886 Loop time of 79.4461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.068 hours/ns, 12.587 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.176 | 79.176 | 79.176 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.21273 | 0.21273 | 0.21273 | 0.0 | 0.27 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282702.0 ave 282702 max 282702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282702 Ave neighs/atom = 70.675500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924939592709, Press = -0.306415309238687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13128.294 -13128.294 -13279.299 -13279.299 292.13022 292.13022 67295.646 67295.646 885.50886 885.50886 36000 -13133.021 -13133.021 -13285.604 -13285.604 295.18071 295.18071 67281.876 67281.876 647.09532 647.09532 Loop time of 78.625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.840 hours/ns, 12.719 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.363 | 78.363 | 78.363 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05859 | 0.05859 | 0.05859 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18458 | 0.18458 | 0.18458 | 0.0 | 0.23 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282738.0 ave 282738 max 282738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282738 Ave neighs/atom = 70.684500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.877512444599, Press = -1.40834936517226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13133.021 -13133.021 -13285.604 -13285.604 295.18071 295.18071 67281.876 67281.876 647.09532 647.09532 37000 -13128.231 -13128.231 -13280.246 -13280.246 294.08187 294.08187 67382.781 67382.781 -110.02246 -110.02246 Loop time of 78.9743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.937 hours/ns, 12.662 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.732 | 78.732 | 78.732 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039055 | 0.039055 | 0.039055 | 0.0 | 0.05 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.18431 | 0.18431 | 0.18431 | 0.0 | 0.23 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283278.0 ave 283278 max 283278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283278 Ave neighs/atom = 70.819500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.891361589559, Press = -1.45088249174784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13128.231 -13128.231 -13280.246 -13280.246 294.08187 294.08187 67382.781 67382.781 -110.02246 -110.02246 38000 -13131.306 -13131.306 -13282.773 -13282.773 293.02378 293.02378 67396.221 67396.221 -474.46508 -474.46508 Loop time of 80.6789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.411 hours/ns, 12.395 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.438 | 80.438 | 80.438 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038701 | 0.038701 | 0.038701 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.23 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281926.0 ave 281926 max 281926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281926 Ave neighs/atom = 70.481500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944489093779, Press = -0.590249989214061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13131.306 -13131.306 -13282.773 -13282.773 293.02378 293.02378 67396.221 67396.221 -474.46508 -474.46508 39000 -13128.93 -13128.93 -13278.65 -13278.65 289.64324 289.64324 67385.27 67385.27 -61.170978 -61.170978 Loop time of 77.7122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.587 hours/ns, 12.868 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.488 | 77.488 | 77.488 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038885 | 0.038885 | 0.038885 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282070.0 ave 282070 max 282070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282070 Ave neighs/atom = 70.517500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.964207482935, Press = -0.40204751055481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13128.93 -13128.93 -13278.65 -13278.65 289.64324 289.64324 67385.27 67385.27 -61.170978 -61.170978 40000 -13132.049 -13132.049 -13284.262 -13284.262 294.4658 294.4658 67379.027 67379.027 -314.25706 -314.25706 Loop time of 81.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.768 hours/ns, 12.201 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.741 | 81.741 | 81.741 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038735 | 0.038735 | 0.038735 | 0.0 | 0.05 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.16475 | 0.16475 | 0.16475 | 0.0 | 0.20 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281680.0 ave 281680 max 281680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281680 Ave neighs/atom = 70.420000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.912591293391, Press = 0.0749970735070378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13132.049 -13132.049 -13284.262 -13284.262 294.4658 294.4658 67379.027 67379.027 -314.25706 -314.25706 41000 -13129.397 -13129.397 -13282.99 -13282.99 297.13527 297.13527 67377.725 67377.725 -236.28079 -236.28079 Loop time of 78.8217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.895 hours/ns, 12.687 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.599 | 78.599 | 78.599 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16519 | 0.16519 | 0.16519 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282432.0 ave 282432 max 282432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282432 Ave neighs/atom = 70.608000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.895282790732, Press = 0.253492501313655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13129.397 -13129.397 -13282.99 -13282.99 297.13527 297.13527 67377.725 67377.725 -236.28079 -236.28079 42000 -13133.175 -13133.175 -13284.864 -13284.864 293.45274 293.45274 67304.431 67304.431 407.21056 407.21056 Loop time of 79.0578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.960 hours/ns, 12.649 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.777 | 78.777 | 78.777 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058578 | 0.058578 | 0.058578 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20303 | 0.20303 | 0.20303 | 0.0 | 0.26 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282094.0 ave 282094 max 282094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282094 Ave neighs/atom = 70.523500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899164983524, Press = 0.555392197336081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13133.175 -13133.175 -13284.864 -13284.864 293.45274 293.45274 67304.431 67304.431 407.21056 407.21056 43000 -13130.333 -13130.333 -13281.593 -13281.593 292.62191 292.62191 67263.965 67263.965 1115.9065 1115.9065 Loop time of 72.884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.246 hours/ns, 13.720 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.664 | 72.664 | 72.664 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038517 | 0.038517 | 0.038517 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.22 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283144.0 ave 283144 max 283144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283144 Ave neighs/atom = 70.786000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90010995716, Press = 0.120072752438701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13130.333 -13130.333 -13281.593 -13281.593 292.62191 292.62191 67263.965 67263.965 1115.9065 1115.9065 44000 -13133.921 -13133.921 -13285.082 -13285.082 292.43009 292.43009 67273.651 67273.651 746.37674 746.37674 Loop time of 71.7994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.944 hours/ns, 13.928 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.579 | 71.579 | 71.579 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.23 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283028.0 ave 283028 max 283028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283028 Ave neighs/atom = 70.757000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.856005490365, Press = -0.344332555898433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13133.921 -13133.921 -13285.082 -13285.082 292.43009 292.43009 67273.651 67273.651 746.37674 746.37674 45000 -13129.288 -13129.288 -13282.767 -13282.767 296.91602 296.91602 67336.969 67336.969 224.39557 224.39557 Loop time of 73.3868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.385 hours/ns, 13.626 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.101 | 73.101 | 73.101 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.20806 | 0.20806 | 0.20806 | 0.0 | 0.28 Other | | 0.03868 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283284.0 ave 283284 max 283284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283284 Ave neighs/atom = 70.821000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822237076439, Press = -0.861001658980005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13129.288 -13129.288 -13282.767 -13282.767 296.91602 296.91602 67336.969 67336.969 224.39557 224.39557 46000 -13134.661 -13134.661 -13284.948 -13284.948 290.73992 290.73992 67392.003 67392.003 -601.4015 -601.4015 Loop time of 73.1241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.312 hours/ns, 13.675 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.902 | 72.902 | 72.902 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.16458 | 0.16458 | 0.16458 | 0.0 | 0.23 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282404.0 ave 282404 max 282404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282404 Ave neighs/atom = 70.601000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.813172299511, Press = -0.862157128605517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13134.661 -13134.661 -13284.948 -13284.948 290.73992 290.73992 67392.003 67392.003 -601.4015 -601.4015 47000 -13127.923 -13127.923 -13280.3 -13280.3 294.78391 294.78391 67447.095 67447.095 -839.00686 -839.00686 Loop time of 72.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.251 hours/ns, 13.717 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.66 | 72.66 | 72.66 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039126 | 0.039126 | 0.039126 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18453 | 0.18453 | 0.18453 | 0.0 | 0.25 Other | | 0.01882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282314.0 ave 282314 max 282314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282314 Ave neighs/atom = 70.578500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.800372109705, Press = -0.388708021691871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13127.923 -13127.923 -13280.3 -13280.3 294.78391 294.78391 67447.095 67447.095 -839.00686 -839.00686 48000 -13128.102 -13128.102 -13279.345 -13279.345 292.58949 292.58949 67469.897 67469.897 -1103.1455 -1103.1455 Loop time of 72.3605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.100 hours/ns, 13.820 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.118 | 72.118 | 72.118 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.23 Other | | 0.03905 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281324.0 ave 281324 max 281324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281324 Ave neighs/atom = 70.331000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818952521644, Press = 0.382676272996486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13128.102 -13128.102 -13279.345 -13279.345 292.58949 292.58949 67469.897 67469.897 -1103.1455 -1103.1455 49000 -13127.659 -13127.659 -13281.062 -13281.062 296.76781 296.76781 67408.816 67408.816 -493.90047 -493.90047 Loop time of 71.552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.876 hours/ns, 13.976 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.301 | 71.301 | 71.301 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038484 | 0.038484 | 0.038484 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19339 | 0.19339 | 0.19339 | 0.0 | 0.27 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281018.0 ave 281018 max 281018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281018 Ave neighs/atom = 70.254500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865201696055, Press = 1.16866659431543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13127.659 -13127.659 -13281.062 -13281.062 296.76781 296.76781 67408.816 67408.816 -493.90047 -493.90047 50000 -13135.993 -13135.993 -13283.302 -13283.302 284.97914 284.97914 67280.012 67280.012 738.57446 738.57446 Loop time of 70.439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.566 hours/ns, 14.197 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.219 | 70.219 | 70.219 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038305 | 0.038305 | 0.038305 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.23 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281644.0 ave 281644 max 281644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281644 Ave neighs/atom = 70.411000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842473769433, Press = 0.555815102994321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13135.993 -13135.993 -13283.302 -13283.302 284.97914 284.97914 67280.012 67280.012 738.57446 738.57446 51000 -13131.892 -13131.892 -13283.697 -13283.697 293.67725 293.67725 67286.298 67286.298 728.51139 728.51139 Loop time of 70.5821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.606 hours/ns, 14.168 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.341 | 70.341 | 70.341 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038266 | 0.038266 | 0.038266 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.1839 | 0.1839 | 0.1839 | 0.0 | 0.26 Other | | 0.01868 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283200.0 ave 283200 max 283200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283200 Ave neighs/atom = 70.800000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843109348683, Press = -0.129854664634847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13131.892 -13131.892 -13283.697 -13283.697 293.67725 293.67725 67286.298 67286.298 728.51139 728.51139 52000 -13124.178 -13124.178 -13278.179 -13278.179 297.9262 297.9262 67367.774 67367.774 121.73119 121.73119 Loop time of 69.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.250 hours/ns, 14.430 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.081 | 69.081 | 69.081 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038545 | 0.038545 | 0.038545 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.24 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283110.0 ave 283110 max 283110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283110 Ave neighs/atom = 70.777500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.862520398356, Press = -0.597140873552002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13124.178 -13124.178 -13278.179 -13278.179 297.9262 297.9262 67367.774 67367.774 121.73119 121.73119 53000 -13131.308 -13131.308 -13281.911 -13281.911 291.35316 291.35316 67390.081 67390.081 -372.7337 -372.7337 Loop time of 71.2369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.018 | 71.018 | 71.018 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03839 | 0.03839 | 0.03839 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.23 Other | | 0.01864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281832.0 ave 281832 max 281832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281832 Ave neighs/atom = 70.458000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.903213694828, Press = -0.616046999552743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13131.308 -13131.308 -13281.911 -13281.911 291.35316 291.35316 67390.081 67390.081 -372.7337 -372.7337 54000 -13126.043 -13126.043 -13278.88 -13278.88 295.67322 295.67322 67525.001 67525.001 -1607.3551 -1607.3551 Loop time of 71.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.777 hours/ns, 14.045 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.956 | 70.956 | 70.956 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060451 | 0.060451 | 0.060451 | 0.0 | 0.08 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.23 Other | | 0.01896 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282042.0 ave 282042 max 282042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282042 Ave neighs/atom = 70.510500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.927290419951, Press = -0.462426979473565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13126.043 -13126.043 -13278.88 -13278.88 295.67322 295.67322 67525.001 67525.001 -1607.3551 -1607.3551 55000 -13133.198 -13133.198 -13284.448 -13284.448 292.60329 292.60329 67448.553 67448.553 -1195.9209 -1195.9209 Loop time of 73.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.368 hours/ns, 13.638 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.088 | 73.088 | 73.088 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038873 | 0.038873 | 0.038873 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.178 | 0.178 | 0.178 | 0.0 | 0.24 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280442.0 ave 280442 max 280442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280442 Ave neighs/atom = 70.110500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.941760191274, Press = 0.405035503153912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13133.198 -13133.198 -13284.448 -13284.448 292.60329 292.60329 67448.553 67448.553 -1195.9209 -1195.9209 56000 -13129.173 -13129.173 -13282.638 -13282.638 296.88922 296.88922 67382.075 67382.075 -288.85835 -288.85835 Loop time of 72.3267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.091 hours/ns, 13.826 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.085 | 72.085 | 72.085 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039435 | 0.039435 | 0.039435 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18322 | 0.18322 | 0.18322 | 0.0 | 0.25 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281686.0 ave 281686 max 281686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281686 Ave neighs/atom = 70.421500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.943615721074, Press = 0.406712326715957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13129.173 -13129.173 -13282.638 -13282.638 296.88922 296.88922 67382.075 67382.075 -288.85835 -288.85835 57000 -13131.181 -13131.181 -13282.466 -13282.466 292.67023 292.67023 67344.109 67344.109 150.31169 150.31169 Loop time of 71.9628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.990 hours/ns, 13.896 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.703 | 71.703 | 71.703 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058645 | 0.058645 | 0.058645 | 0.0 | 0.08 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.23 Other | | 0.03868 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282272.0 ave 282272 max 282272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282272 Ave neighs/atom = 70.568000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 67359.4774324055 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0