# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.889087237417698*${_u_distance} variable latticeconst_converted equal 3.889087237417698*1 lattice fcc ${latticeconst_converted} lattice fcc 3.8890872374177 Lattice spacing in x,y,z = 3.8890872 3.8890872 3.8890872 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890872 38.890872 38.890872) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 kim_interactions Pd #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_000 pair_coeff * * Pd #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 58822.4426779163 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*1*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 58822.4426779163*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 58822.4426779163 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15478.129 -15478.129 -15640 -15640 313.15 313.15 58822.443 58822.443 2939.3412 2939.3412 1000 -15319.199 -15319.199 -15481.387 -15481.387 313.76236 313.76236 59577.918 59577.918 244.13252 244.13252 Loop time of 114.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.675 hours/ns, 8.770 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.74 | 113.74 | 113.74 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051861 | 0.051861 | 0.051861 | 0.0 | 0.05 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.19559 | 0.19559 | 0.19559 | 0.0 | 0.17 Other | | 0.04077 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15319.199 -15319.199 -15481.387 -15481.387 313.76236 313.76236 59577.918 59577.918 244.13252 244.13252 2000 -15321.26 -15321.26 -15478.43 -15478.43 304.05603 304.05603 59500.283 59500.283 3015.0072 3015.0072 Loop time of 122.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.018 hours/ns, 8.166 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.14 | 122.14 | 122.14 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061241 | 0.061241 | 0.061241 | 0.0 | 0.05 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.24176 | 0.24176 | 0.24176 | 0.0 | 0.20 Other | | 0.02116 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559390.0 ave 559390 max 559390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559390 Ave neighs/atom = 139.84750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15321.26 -15321.26 -15478.43 -15478.43 304.05603 304.05603 59500.283 59500.283 3015.0072 3015.0072 3000 -15328.468 -15328.468 -15484.222 -15484.222 301.31774 301.31774 59592.628 59592.628 -559.83471 -559.83471 Loop time of 124.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.610 hours/ns, 8.026 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.32 | 124.32 | 124.32 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072169 | 0.072169 | 0.072169 | 0.0 | 0.06 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.18119 | 0.18119 | 0.18119 | 0.0 | 0.15 Other | | 0.02058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559640.0 ave 559640 max 559640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559640 Ave neighs/atom = 139.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15328.468 -15328.468 -15484.222 -15484.222 301.31774 301.31774 59592.628 59592.628 -559.83471 -559.83471 4000 -15318.211 -15318.211 -15485.893 -15485.893 324.39072 324.39072 59609.51 59609.51 -970.90617 -970.90617 Loop time of 119.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.214 hours/ns, 8.363 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.3 | 119.3 | 119.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05175 | 0.05175 | 0.05175 | 0.0 | 0.04 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.13 Other | | 0.06059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559478.0 ave 559478 max 559478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559478 Ave neighs/atom = 139.86950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15318.211 -15318.211 -15485.893 -15485.893 324.39072 324.39072 59609.51 59609.51 -970.90617 -970.90617 5000 -15325.015 -15325.015 -15483.769 -15483.769 307.12014 307.12014 59508.709 59508.709 2181.2224 2181.2224 Loop time of 125.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.862 hours/ns, 7.968 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.15 | 125.15 | 125.15 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052125 | 0.052125 | 0.052125 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.28459 | 0.28459 | 0.28459 | 0.0 | 0.23 Other | | 0.02057 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559490.0 ave 559490 max 559490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559490 Ave neighs/atom = 139.87250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.782074354592, Press = -655.602890024653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15325.015 -15325.015 -15483.769 -15483.769 307.12014 307.12014 59508.709 59508.709 2181.2224 2181.2224 6000 -15322.423 -15322.423 -15482.872 -15482.872 310.39989 310.39989 59580.694 59580.694 -134.90951 -134.90951 Loop time of 124.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.515 hours/ns, 8.048 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.96 | 123.96 | 123.96 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071953 | 0.071953 | 0.071953 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.16 Other | | 0.02151 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559590.0 ave 559590 max 559590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559590 Ave neighs/atom = 139.89750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467367050452, Press = -46.4923176805555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15322.423 -15322.423 -15482.872 -15482.872 310.39989 310.39989 59580.694 59580.694 -134.90951 -134.90951 7000 -15322.543 -15322.543 -15485.55 -15485.55 315.34735 315.34735 59573.383 59573.383 64.56288 64.56288 Loop time of 123.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.414 hours/ns, 8.072 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.57 | 123.57 | 123.57 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073173 | 0.073173 | 0.073173 | 0.0 | 0.06 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.18682 | 0.18682 | 0.18682 | 0.0 | 0.15 Other | | 0.06079 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559576.0 ave 559576 max 559576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559576 Ave neighs/atom = 139.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.013036929618, Press = -17.4014353388058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15322.543 -15322.543 -15485.55 -15485.55 315.34735 315.34735 59573.383 59573.383 64.56288 64.56288 8000 -15323.933 -15323.933 -15487.653 -15487.653 316.72745 316.72745 59580.93 59580.93 -411.84174 -411.84174 Loop time of 120.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.527 hours/ns, 8.285 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.19 | 120.19 | 120.19 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093134 | 0.093134 | 0.093134 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.36851 | 0.36851 | 0.36851 | 0.0 | 0.31 Other | | 0.04054 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559474.0 ave 559474 max 559474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559474 Ave neighs/atom = 139.86850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.307003749964, Press = -14.6889419729595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15323.933 -15323.933 -15487.653 -15487.653 316.72745 316.72745 59580.93 59580.93 -411.84174 -411.84174 9000 -15318.741 -15318.741 -15483.637 -15483.637 319.00154 319.00154 59579.8 59579.8 124.15312 124.15312 Loop time of 123.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.399 hours/ns, 8.075 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.45 | 123.45 | 123.45 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.10 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.24652 | 0.24652 | 0.24652 | 0.0 | 0.20 Other | | 0.02049 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559514.0 ave 559514 max 559514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559514 Ave neighs/atom = 139.87850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.520874631621, Press = -14.8744875555789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15318.741 -15318.741 -15483.637 -15483.637 319.00154 319.00154 59579.8 59579.8 124.15312 124.15312 10000 -15323.127 -15323.127 -15484.941 -15484.941 313.04135 313.04135 59539.178 59539.178 1105.3734 1105.3734 Loop time of 123.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.364 hours/ns, 8.083 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.4 | 123.4 | 123.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20637 | 0.20637 | 0.20637 | 0.0 | 0.17 Other | | 0.04051 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559532.0 ave 559532 max 559532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559532 Ave neighs/atom = 139.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.5531675504, Press = -9.33490956706207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15323.127 -15323.127 -15484.941 -15484.941 313.04135 313.04135 59539.178 59539.178 1105.3734 1105.3734 11000 -15320.768 -15320.768 -15482.965 -15482.965 313.78233 313.78233 59606.707 59606.707 -643.13444 -643.13444 Loop time of 127.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.533 hours/ns, 7.818 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.54 | 127.54 | 127.54 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091923 | 0.091923 | 0.091923 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24704 | 0.24704 | 0.24704 | 0.0 | 0.19 Other | | 0.04102 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559588.0 ave 559588 max 559588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559588 Ave neighs/atom = 139.89700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.990192221396, Press = -14.0936451936069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15320.768 -15320.768 -15482.965 -15482.965 313.78233 313.78233 59606.707 59606.707 -643.13444 -643.13444 12000 -15324.517 -15324.517 -15483.264 -15483.264 307.10694 307.10694 59635.379 59635.379 -1836.02 -1836.02 Loop time of 122.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.048 hours/ns, 8.158 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.25 | 122.25 | 122.25 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071992 | 0.071992 | 0.071992 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.22982 | 0.22982 | 0.22982 | 0.0 | 0.19 Other | | 0.02078 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559344.0 ave 559344 max 559344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559344 Ave neighs/atom = 139.83600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.971071850875, Press = -10.6762969360588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15324.517 -15324.517 -15483.264 -15483.264 307.10694 307.10694 59635.379 59635.379 -1836.02 -1836.02 13000 -15323.359 -15323.359 -15481.902 -15481.902 306.71257 306.71257 59610.62 59610.62 -762.63042 -762.63042 Loop time of 119.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.224 hours/ns, 8.361 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.27 | 119.27 | 119.27 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072158 | 0.072158 | 0.072158 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24149 | 0.24149 | 0.24149 | 0.0 | 0.20 Other | | 0.02079 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559432.0 ave 559432 max 559432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559432 Ave neighs/atom = 139.85800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.012426465764, Press = -5.91123351747524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15323.359 -15323.359 -15481.902 -15481.902 306.71257 306.71257 59610.62 59610.62 -762.63042 -762.63042 14000 -15315.76 -15315.76 -15480.202 -15480.202 318.12417 318.12417 59656.693 59656.693 -2035.9742 -2035.9742 Loop time of 112.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.212 hours/ns, 8.900 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.08 | 112.08 | 112.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09167 | 0.09167 | 0.09167 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.15 Other | | 0.0206 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559372.0 ave 559372 max 559372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559372 Ave neighs/atom = 139.84300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.0259028644, Press = -3.1960721829908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15315.76 -15315.76 -15480.202 -15480.202 318.12417 318.12417 59656.693 59656.693 -2035.9742 -2035.9742 15000 -15325.39 -15325.39 -15486.431 -15486.431 311.54469 311.54469 59594.93 59594.93 -689.82181 -689.82181 Loop time of 116.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.385 hours/ns, 8.577 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.27 | 116.27 | 116.27 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091641 | 0.091641 | 0.091641 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.2087 | 0.2087 | 0.2087 | 0.0 | 0.18 Other | | 0.02047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559392.0 ave 559392 max 559392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559392 Ave neighs/atom = 139.84800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.12757993959, Press = -0.437348181449323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15325.39 -15325.39 -15486.431 -15486.431 311.54469 311.54469 59594.93 59594.93 -689.82181 -689.82181 16000 -15325.424 -15325.424 -15484.563 -15484.563 307.86496 307.86496 59582.76 59582.76 -219.0535 -219.0535 Loop time of 107.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.982 hours/ns, 9.265 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.59 | 107.59 | 107.59 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072516 | 0.072516 | 0.072516 | 0.0 | 0.07 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.24878 | 0.24878 | 0.24878 | 0.0 | 0.23 Other | | 0.02154 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559472.0 ave 559472 max 559472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559472 Ave neighs/atom = 139.86800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.003744950951, Press = -0.811121724113613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15325.424 -15325.424 -15484.563 -15484.563 307.86496 307.86496 59582.76 59582.76 -219.0535 -219.0535 17000 -15321.138 -15321.138 -15487.191 -15487.191 321.2396 321.2396 59547.277 59547.277 634.56988 634.56988 Loop time of 107.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.926 hours/ns, 9.282 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.48 | 107.48 | 107.48 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063057 | 0.063057 | 0.063057 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 0.16 Other | | 0.02076 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512.0 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.757513325016, Press = -1.6025546299409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15321.138 -15321.138 -15487.191 -15487.191 321.2396 321.2396 59547.277 59547.277 634.56988 634.56988 18000 -15323.066 -15323.066 -15483.603 -15483.603 310.57002 310.57002 59542.842 59542.842 1091.489 1091.489 Loop time of 111.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.840 hours/ns, 9.007 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.65 | 110.65 | 110.65 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24589 | 0.24589 | 0.24589 | 0.0 | 0.22 Other | | 0.0206 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559560.0 ave 559560 max 559560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559560 Ave neighs/atom = 139.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.670099717326, Press = -3.6581173218215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15323.066 -15323.066 -15483.603 -15483.603 310.57002 310.57002 59542.842 59542.842 1091.489 1091.489 19000 -15324.553 -15324.553 -15488.146 -15488.146 316.48185 316.48185 59546.993 59546.993 622.81681 622.81681 Loop time of 105.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.402 hours/ns, 9.448 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.56 | 105.56 | 105.56 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052601 | 0.052601 | 0.052601 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20864 | 0.20864 | 0.20864 | 0.0 | 0.20 Other | | 0.02069 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530.0 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.88250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.680203557525, Press = -5.57872381552727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15324.553 -15324.553 -15488.146 -15488.146 316.48185 316.48185 59546.993 59546.993 622.81681 622.81681 20000 -15324.271 -15324.271 -15486.189 -15486.189 313.24203 313.24203 59580.676 59580.676 -138.57286 -138.57286 Loop time of 99.0339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.509 hours/ns, 10.098 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.721 | 98.721 | 98.721 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072679 | 0.072679 | 0.072679 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.21928 | 0.21928 | 0.21928 | 0.0 | 0.22 Other | | 0.0206 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559600.0 ave 559600 max 559600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559600 Ave neighs/atom = 139.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.613569671297, Press = -5.03787182909771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15324.271 -15324.271 -15486.189 -15486.189 313.24203 313.24203 59580.676 59580.676 -138.57286 -138.57286 21000 -15323.97 -15323.97 -15485.225 -15485.225 311.95877 311.95877 59569.784 59569.784 191.66675 191.66675 Loop time of 98.4029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.334 hours/ns, 10.162 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.123 | 98.123 | 98.123 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052266 | 0.052266 | 0.052266 | 0.0 | 0.05 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.20656 | 0.20656 | 0.20656 | 0.0 | 0.21 Other | | 0.02058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559514.0 ave 559514 max 559514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559514 Ave neighs/atom = 139.87850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455286750597, Press = -4.93526903991358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15323.97 -15323.97 -15485.225 -15485.225 311.95877 311.95877 59569.784 59569.784 191.66675 191.66675 22000 -15323.321 -15323.321 -15484.093 -15484.093 311.02383 311.02383 59605.995 59605.995 -745.506 -745.506 Loop time of 99.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.678 hours/ns, 10.036 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.345 | 99.345 | 99.345 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072861 | 0.072861 | 0.072861 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18385 | 0.18385 | 0.18385 | 0.0 | 0.18 Other | | 0.04068 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530.0 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.88250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.387692186186, Press = -5.87760234429185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15323.321 -15323.321 -15484.093 -15484.093 311.02383 311.02383 59605.995 59605.995 -745.506 -745.506 23000 -15315.221 -15315.221 -15483.159 -15483.159 324.88814 324.88814 59645.204 59645.204 -1854.3229 -1854.3229 Loop time of 98.9299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.481 hours/ns, 10.108 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.64 | 98.64 | 98.64 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05195 | 0.05195 | 0.05195 | 0.0 | 0.05 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.19714 | 0.19714 | 0.19714 | 0.0 | 0.20 Other | | 0.04064 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559426.0 ave 559426 max 559426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559426 Ave neighs/atom = 139.85650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.374685346362, Press = -4.75811207002336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15315.221 -15315.221 -15483.159 -15483.159 324.88814 324.88814 59645.204 59645.204 -1854.3229 -1854.3229 24000 -15322.097 -15322.097 -15483.645 -15483.645 312.52532 312.52532 59633.336 59633.336 -1546.7103 -1546.7103 Loop time of 99.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.769 hours/ns, 10.003 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.698 | 99.698 | 99.698 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052135 | 0.052135 | 0.052135 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19762 | 0.19762 | 0.19762 | 0.0 | 0.20 Other | | 0.02048 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171.00 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559454.0 ave 559454 max 559454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559454 Ave neighs/atom = 139.86350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378716260774, Press = -3.35272772134127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15322.097 -15322.097 -15483.645 -15483.645 312.52532 312.52532 59633.336 59633.336 -1546.7103 -1546.7103 25000 -15326.533 -15326.533 -15487.726 -15487.726 311.83752 311.83752 59616.75 59616.75 -1547.039 -1547.039 Loop time of 92.3426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.651 hours/ns, 10.829 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.078 | 92.078 | 92.078 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071669 | 0.071669 | 0.071669 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.18 Other | | 0.026 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559400.0 ave 559400 max 559400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559400 Ave neighs/atom = 139.85000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350186341976, Press = -2.88087806625658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15326.533 -15326.533 -15487.726 -15487.726 311.83752 311.83752 59616.75 59616.75 -1547.039 -1547.039 26000 -15324.074 -15324.074 -15484.048 -15484.048 309.48164 309.48164 59629.995 59629.995 -1596.2608 -1596.2608 Loop time of 89.7454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.929 hours/ns, 11.143 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.506 | 89.506 | 89.506 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051864 | 0.051864 | 0.051864 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.19 Other | | 0.02062 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559544.0 ave 559544 max 559544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559544 Ave neighs/atom = 139.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227033127326, Press = -2.34326584241663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15324.074 -15324.074 -15484.048 -15484.048 309.48164 309.48164 59629.995 59629.995 -1596.2608 -1596.2608 27000 -15324.084 -15324.084 -15484.677 -15484.677 310.67914 310.67914 59602.492 59602.492 -708.46692 -708.46692 Loop time of 89.4525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.848 hours/ns, 11.179 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.182 | 89.182 | 89.182 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051636 | 0.051636 | 0.051636 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.19188 | 0.19188 | 0.19188 | 0.0 | 0.21 Other | | 0.02693 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559484.0 ave 559484 max 559484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559484 Ave neighs/atom = 139.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.208316328984, Press = -1.60884120587527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15324.084 -15324.084 -15484.677 -15484.677 310.67914 310.67914 59602.492 59602.492 -708.46692 -708.46692 28000 -15322.182 -15322.182 -15484.797 -15484.797 314.58925 314.58925 59593.582 59593.582 -531.5957 -531.5957 Loop time of 90.2119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.059 hours/ns, 11.085 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.949 | 89.949 | 89.949 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052234 | 0.052234 | 0.052234 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.19 Other | | 0.04375 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494.0 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.87350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233496232084, Press = -0.707332425582447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15322.182 -15322.182 -15484.797 -15484.797 314.58925 314.58925 59593.582 59593.582 -531.5957 -531.5957 29000 -15321.436 -15321.436 -15484.167 -15484.167 314.81351 314.81351 59554.748 59554.748 837.96109 837.96109 Loop time of 88.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.463 hours/ns, 11.355 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.787 | 87.787 | 87.787 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05232 | 0.05232 | 0.05232 | 0.0 | 0.06 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.20687 | 0.20687 | 0.20687 | 0.0 | 0.23 Other | | 0.02061 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559492.0 ave 559492 max 559492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559492 Ave neighs/atom = 139.87300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226347518573, Press = -0.938548935049565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15321.436 -15321.436 -15484.167 -15484.167 314.81351 314.81351 59554.748 59554.748 837.96109 837.96109 30000 -15323.015 -15323.015 -15485.857 -15485.857 315.02725 315.02725 59561.47 59561.47 334.13837 334.13837 Loop time of 90.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.194 hours/ns, 11.026 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.42 | 90.42 | 90.42 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052002 | 0.052002 | 0.052002 | 0.0 | 0.06 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.20513 | 0.20513 | 0.20513 | 0.0 | 0.23 Other | | 0.0208 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559478.0 ave 559478 max 559478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559478 Ave neighs/atom = 139.86950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.304915674879, Press = -1.99038069971639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15323.015 -15323.015 -15485.857 -15485.857 315.02725 315.02725 59561.47 59561.47 334.13837 334.13837 31000 -15321.127 -15321.127 -15482.022 -15482.022 311.26182 311.26182 59547.722 59547.722 1317.9766 1317.9766 Loop time of 89.3278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.813 hours/ns, 11.195 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.086 | 89.086 | 89.086 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05304 | 0.05304 | 0.05304 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.19 Other | | 0.02058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578.0 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.89450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.351679151148, Press = -1.33416770595179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15321.127 -15321.127 -15482.022 -15482.022 311.26182 311.26182 59547.722 59547.722 1317.9766 1317.9766 32000 -15322.773 -15322.773 -15485.644 -15485.644 315.08575 315.08575 59581.886 59581.886 -156.65749 -156.65749 Loop time of 90.5355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.149 hours/ns, 11.045 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.257 | 90.257 | 90.257 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071762 | 0.071762 | 0.071762 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18578 | 0.18578 | 0.18578 | 0.0 | 0.21 Other | | 0.02066 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171.00 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559520.0 ave 559520 max 559520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559520 Ave neighs/atom = 139.88000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423292059524, Press = -1.60067140120732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15322.773 -15322.773 -15485.644 -15485.644 315.08575 315.08575 59581.886 59581.886 -156.65749 -156.65749 33000 -15320.573 -15320.573 -15484.54 -15484.54 317.20527 317.20527 59561.024 59561.024 505.09109 505.09109 Loop time of 90.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.151 hours/ns, 11.044 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.305 | 90.305 | 90.305 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052123 | 0.052123 | 0.052123 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.19 Other | | 0.02046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559506.0 ave 559506 max 559506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559506 Ave neighs/atom = 139.87650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43243432385, Press = -1.73506677813123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15320.573 -15320.573 -15484.54 -15484.54 317.20527 317.20527 59561.024 59561.024 505.09109 505.09109 34000 -15327.218 -15327.218 -15488.555 -15488.555 312.11677 312.11677 59537.313 59537.313 771.41539 771.41539 Loop time of 92.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.801 hours/ns, 10.766 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.622 | 92.622 | 92.622 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052139 | 0.052139 | 0.052139 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18925 | 0.18925 | 0.18925 | 0.0 | 0.20 Other | | 0.02049 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528.0 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.486477516654, Press = -2.2450726042172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15327.218 -15327.218 -15488.555 -15488.555 312.11677 312.11677 59537.313 59537.313 771.41539 771.41539 35000 -15321.961 -15321.961 -15484.02 -15484.02 313.51231 313.51231 59534.16 59534.16 1435.5129 1435.5129 Loop time of 89.1914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.775 hours/ns, 11.212 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.953 | 88.953 | 88.953 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051892 | 0.051892 | 0.051892 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16615 | 0.16615 | 0.16615 | 0.0 | 0.19 Other | | 0.02081 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559636.0 ave 559636 max 559636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559636 Ave neighs/atom = 139.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.436745396443, Press = -1.97485393588245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15321.961 -15321.961 -15484.02 -15484.02 313.51231 313.51231 59534.16 59534.16 1435.5129 1435.5129 36000 -15321.691 -15321.691 -15485.303 -15485.303 316.51887 316.51887 59535.366 59535.366 1338.7256 1338.7256 Loop time of 89.9063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.974 hours/ns, 11.123 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.647 | 89.647 | 89.647 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051936 | 0.051936 | 0.051936 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18679 | 0.18679 | 0.18679 | 0.0 | 0.21 Other | | 0.02063 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559626.0 ave 559626 max 559626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559626 Ave neighs/atom = 139.90650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36079024263, Press = -3.19687537447233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15321.691 -15321.691 -15485.303 -15485.303 316.51887 316.51887 59535.366 59535.366 1338.7256 1338.7256 37000 -15326.358 -15326.358 -15487.369 -15487.369 311.48721 311.48721 59544.111 59544.111 738.3969 738.3969 Loop time of 91.4929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.415 hours/ns, 10.930 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.251 | 91.251 | 91.251 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052162 | 0.052162 | 0.052162 | 0.0 | 0.06 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.19 Other | | 0.02038 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559556.0 ave 559556 max 559556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559556 Ave neighs/atom = 139.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350880288303, Press = -2.64647221971964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15326.358 -15326.358 -15487.369 -15487.369 311.48721 311.48721 59544.111 59544.111 738.3969 738.3969 38000 -15323.091 -15323.091 -15484.992 -15484.992 313.20793 313.20793 59570.87 59570.87 253.06577 253.06577 Loop time of 89.9373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.983 hours/ns, 11.119 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.698 | 89.698 | 89.698 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051485 | 0.051485 | 0.051485 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16672 | 0.16672 | 0.16672 | 0.0 | 0.19 Other | | 0.02073 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559606.0 ave 559606 max 559606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559606 Ave neighs/atom = 139.90150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.322809206208, Press = -2.02880824718211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15323.091 -15323.091 -15484.992 -15484.992 313.20793 313.20793 59570.87 59570.87 253.06577 253.06577 39000 -15327.014 -15327.014 -15485.724 -15485.724 307.03479 307.03479 59586.818 59586.818 -468.65455 -468.65455 Loop time of 88.8082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.669 hours/ns, 11.260 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.569 | 88.569 | 88.569 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052 | 0.052 | 0.052 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.19 Other | | 0.02045 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559544.0 ave 559544 max 559544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559544 Ave neighs/atom = 139.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24383315961, Press = -1.87675908209162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15327.014 -15327.014 -15485.724 -15485.724 307.03479 307.03479 59586.818 59586.818 -468.65455 -468.65455 40000 -15320.416 -15320.416 -15488.037 -15488.037 324.27585 324.27585 59613.228 59613.228 -1437.3174 -1437.3174 Loop time of 91.0055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.279 hours/ns, 10.988 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.746 | 90.746 | 90.746 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051942 | 0.051942 | 0.051942 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 0.20 Other | | 0.02064 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512.0 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212673744322, Press = -1.09793558488365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15320.416 -15320.416 -15488.037 -15488.037 324.27585 324.27585 59613.228 59613.228 -1437.3174 -1437.3174 41000 -15325.743 -15325.743 -15483.079 -15483.079 304.37588 304.37588 59611.551 59611.551 -919.25133 -919.25133 Loop time of 89.0346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.732 hours/ns, 11.232 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.792 | 88.792 | 88.792 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052144 | 0.052144 | 0.052144 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 0.19 Other | | 0.02317 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559546.0 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.88650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.177979213722, Press = -1.32104457732976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15325.743 -15325.743 -15483.079 -15483.079 304.37588 304.37588 59611.551 59611.551 -919.25133 -919.25133 42000 -15321.548 -15321.548 -15484.384 -15484.384 315.01878 315.01878 59630.07 59630.07 -1567.4463 -1567.4463 Loop time of 89.0695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.742 hours/ns, 11.227 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.822 | 88.822 | 88.822 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059938 | 0.059938 | 0.059938 | 0.0 | 0.07 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.19 Other | | 0.0205 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559490.0 ave 559490 max 559490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559490 Ave neighs/atom = 139.87250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.1549569387, Press = -0.682796384840679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15321.548 -15321.548 -15484.384 -15484.384 315.01878 315.01878 59630.07 59630.07 -1567.4463 -1567.4463 43000 -15323.287 -15323.287 -15484.799 -15484.799 312.45751 312.45751 59601.008 59601.008 -874.0819 -874.0819 Loop time of 91.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.447 hours/ns, 10.916 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.32 | 91.32 | 91.32 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055938 | 0.055938 | 0.055938 | 0.0 | 0.06 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.21081 | 0.21081 | 0.21081 | 0.0 | 0.23 Other | | 0.02089 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559434.0 ave 559434 max 559434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559434 Ave neighs/atom = 139.85850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098283337325, Press = -0.473680285234572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15323.287 -15323.287 -15484.799 -15484.799 312.45751 312.45751 59601.008 59601.008 -874.0819 -874.0819 44000 -15325.786 -15325.786 -15487.48 -15487.48 312.80903 312.80903 59574.432 59574.432 -181.9213 -181.9213 Loop time of 92.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.680 hours/ns, 10.817 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.208 | 92.208 | 92.208 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052212 | 0.052212 | 0.052212 | 0.0 | 0.06 Output | 7.51e-05 | 7.51e-05 | 7.51e-05 | 0.0 | 0.00 Modify | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.18 Other | | 0.02056 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559458.0 ave 559458 max 559458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559458 Ave neighs/atom = 139.86450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.096549681108, Press = -1.32080266469927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15325.786 -15325.786 -15487.48 -15487.48 312.80903 312.80903 59574.432 59574.432 -181.9213 -181.9213 45000 -15319.018 -15319.018 -15481.737 -15481.737 314.79095 314.79095 59587.402 59587.402 -25.106493 -25.106493 Loop time of 91.2757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.354 hours/ns, 10.956 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.036 | 91.036 | 91.036 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052087 | 0.052087 | 0.052087 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.18 Other | | 0.02046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559548.0 ave 559548 max 559548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559548 Ave neighs/atom = 139.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.084170632395, Press = -0.578531076857005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15319.018 -15319.018 -15481.737 -15481.737 314.79095 314.79095 59587.402 59587.402 -25.106493 -25.106493 46000 -15324.256 -15324.256 -15488.545 -15488.545 317.82796 317.82796 59535.131 59535.131 771.99271 771.99271 Loop time of 92.0855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.579 hours/ns, 10.859 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.846 | 91.846 | 91.846 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051642 | 0.051642 | 0.051642 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.18 Other | | 0.02061 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559470.0 ave 559470 max 559470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559470 Ave neighs/atom = 139.86750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.093988398448, Press = -0.848952471828342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15324.256 -15324.256 -15488.545 -15488.545 317.82796 317.82796 59535.131 59535.131 771.99271 771.99271 47000 -15321.284 -15321.284 -15485.071 -15485.071 316.85691 316.85691 59539.639 59539.639 1038.8666 1038.8666 Loop time of 91.3162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.366 hours/ns, 10.951 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.053 | 91.053 | 91.053 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05172 | 0.05172 | 0.05172 | 0.0 | 0.06 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.1871 | 0.1871 | 0.1871 | 0.0 | 0.20 Other | | 0.02412 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578.0 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.89450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099659212361, Press = -1.33899116759776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15321.284 -15321.284 -15485.071 -15485.071 316.85691 316.85691 59539.639 59539.639 1038.8666 1038.8666 48000 -15322.04 -15322.04 -15484.001 -15484.001 313.32483 313.32483 59505.193 59505.193 2343.9731 2343.9731 Loop time of 90.2619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.073 hours/ns, 11.079 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.022 | 90.022 | 90.022 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051993 | 0.051993 | 0.051993 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.19 Other | | 0.02041 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559572.0 ave 559572 max 559572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559572 Ave neighs/atom = 139.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077293857895, Press = -0.292050143741286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15322.04 -15322.04 -15484.001 -15484.001 313.32483 313.32483 59505.193 59505.193 2343.9731 2343.9731 49000 -15320.414 -15320.414 -15485.122 -15485.122 318.6382 318.6382 59507.793 59507.793 2262.1594 2262.1594 Loop time of 92.3299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.647 hours/ns, 10.831 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.066 | 92.066 | 92.066 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056694 | 0.056694 | 0.056694 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18697 | 0.18697 | 0.18697 | 0.0 | 0.20 Other | | 0.02068 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578.0 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.89450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.051612892898, Press = -1.32618741687521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15320.414 -15320.414 -15485.122 -15485.122 318.6382 318.6382 59507.793 59507.793 2262.1594 2262.1594 50000 -15323.944 -15323.944 -15485.312 -15485.312 312.17865 312.17865 59539.72 59539.72 1180.4821 1180.4821 Loop time of 89.5127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.865 hours/ns, 11.172 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.255 | 89.255 | 89.255 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071654 | 0.071654 | 0.071654 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.19 Other | | 0.02047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559572.0 ave 559572 max 559572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559572 Ave neighs/atom = 139.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.024031835615, Press = -1.42411049596907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15323.944 -15323.944 -15485.312 -15485.312 312.17865 312.17865 59539.72 59539.72 1180.4821 1180.4821 51000 -15325.446 -15325.446 -15485.602 -15485.602 309.83234 309.83234 59534.411 59534.411 1153.3193 1153.3193 Loop time of 84.0814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.356 hours/ns, 11.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.843 | 83.843 | 83.843 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052044 | 0.052044 | 0.052044 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.20 Other | | 0.02043 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559536.0 ave 559536 max 559536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559536 Ave neighs/atom = 139.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.044385746307, Press = -1.63399893885933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15325.446 -15325.446 -15485.602 -15485.602 309.83234 309.83234 59534.411 59534.411 1153.3193 1153.3193 52000 -15320.257 -15320.257 -15481.95 -15481.95 312.80607 312.80607 59595.736 59595.736 -248.64802 -248.64802 Loop time of 83.9568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.321 hours/ns, 11.911 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.719 | 83.719 | 83.719 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051393 | 0.051393 | 0.051393 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16552 | 0.16552 | 0.16552 | 0.0 | 0.20 Other | | 0.02046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559608.0 ave 559608 max 559608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559608 Ave neighs/atom = 139.90200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.046074787899, Press = -1.37117640508736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15320.257 -15320.257 -15481.95 -15481.95 312.80607 312.80607 59595.736 59595.736 -248.64802 -248.64802 53000 -15324.756 -15324.756 -15484.437 -15484.437 308.91314 308.91314 59617.9 59617.9 -1352.9349 -1352.9349 Loop time of 83.782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.273 hours/ns, 11.936 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.541 | 83.541 | 83.541 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051426 | 0.051426 | 0.051426 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16908 | 0.16908 | 0.16908 | 0.0 | 0.20 Other | | 0.02039 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559480.0 ave 559480 max 559480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559480 Ave neighs/atom = 139.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.08353521684, Press = -1.35385185788293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15324.756 -15324.756 -15484.437 -15484.437 308.91314 308.91314 59617.9 59617.9 -1352.9349 -1352.9349 54000 -15326.917 -15326.917 -15488.137 -15488.137 311.89021 311.89021 59668.462 59668.462 -3326.5979 -3326.5979 Loop time of 84.4081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.447 hours/ns, 11.847 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.167 | 84.167 | 84.167 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054342 | 0.054342 | 0.054342 | 0.0 | 0.06 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.16658 | 0.16658 | 0.16658 | 0.0 | 0.20 Other | | 0.0205 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559516.0 ave 559516 max 559516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559516 Ave neighs/atom = 139.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.108837345341, Press = -1.42412292936956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15326.917 -15326.917 -15488.137 -15488.137 311.89021 311.89021 59668.462 59668.462 -3326.5979 -3326.5979 55000 -15321.619 -15321.619 -15484.87 -15484.87 315.82107 315.82107 59654.808 59654.808 -2438.0376 -2438.0376 Loop time of 84.2727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.409 hours/ns, 11.866 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.034 | 84.034 | 84.034 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052064 | 0.052064 | 0.052064 | 0.0 | 0.06 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.20 Other | | 0.02059 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559470.0 ave 559470 max 559470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559470 Ave neighs/atom = 139.86750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.094723266803, Press = -1.05547043110111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15321.619 -15321.619 -15484.87 -15484.87 315.82107 315.82107 59654.808 59654.808 -2438.0376 -2438.0376 56000 -15322.265 -15322.265 -15482.867 -15482.867 310.69649 310.69649 59613.438 59613.438 -1044.3107 -1044.3107 Loop time of 83.9837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.329 hours/ns, 11.907 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.746 | 83.746 | 83.746 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051607 | 0.051607 | 0.051607 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16524 | 0.16524 | 0.16524 | 0.0 | 0.20 Other | | 0.02043 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559412.0 ave 559412 max 559412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559412 Ave neighs/atom = 139.85300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.135328573415, Press = -0.943853086761699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15322.265 -15322.265 -15482.867 -15482.867 310.69649 310.69649 59613.438 59613.438 -1044.3107 -1044.3107 57000 -15328.015 -15328.015 -15488.173 -15488.173 309.83684 309.83684 59604.13 59604.13 -1161.8692 -1161.8692 Loop time of 84.312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.420 hours/ns, 11.861 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.072 | 84.072 | 84.072 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0522 | 0.0522 | 0.0522 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 0.20 Other | | 0.02048 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559452.0 ave 559452 max 559452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559452 Ave neighs/atom = 139.86300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.109883711777, Press = -0.480840478489802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15328.015 -15328.015 -15488.173 -15488.173 309.83684 309.83684 59604.13 59604.13 -1161.8692 -1161.8692 58000 -15321.302 -15321.302 -15485.12 -15485.12 316.91599 316.91599 59619.806 59619.806 -1217.3245 -1217.3245 Loop time of 84.2571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.405 hours/ns, 11.868 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.02 | 84.02 | 84.02 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051154 | 0.051154 | 0.051154 | 0.0 | 0.06 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.20 Other | | 0.02044 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559506.0 ave 559506 max 559506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559506 Ave neighs/atom = 139.87650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.091349574562, Press = -0.570228117039965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15321.302 -15321.302 -15485.12 -15485.12 316.91599 316.91599 59619.806 59619.806 -1217.3245 -1217.3245 59000 -15319.354 -15319.354 -15480.734 -15480.734 312.20096 312.20096 59595.021 59595.021 -68.65771 -68.65771 Loop time of 84.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.469 hours/ns, 11.836 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.251 | 84.251 | 84.251 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051734 | 0.051734 | 0.051734 | 0.0 | 0.06 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.1658 | 0.1658 | 0.1658 | 0.0 | 0.20 Other | | 0.02046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559482.0 ave 559482 max 559482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559482 Ave neighs/atom = 139.87050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098323085399, Press = -0.796523732953353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15319.354 -15319.354 -15480.734 -15480.734 312.20096 312.20096 59595.021 59595.021 -68.65771 -68.65771 60000 -15324.523 -15324.523 -15485.058 -15485.058 310.5668 310.5668 59588.004 59588.004 -257.51545 -257.51545 Loop time of 83.8971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.305 hours/ns, 11.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.66 | 83.66 | 83.66 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051687 | 0.051687 | 0.051687 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.20 Other | | 0.02034 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559484.0 ave 559484 max 559484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559484 Ave neighs/atom = 139.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.126166774787, Press = -0.443002982760856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15324.523 -15324.523 -15485.058 -15485.058 310.5668 310.5668 59588.004 59588.004 -257.51545 -257.51545 61000 -15318.275 -15318.275 -15483.129 -15483.129 318.92105 318.92105 59583.11 59583.11 152.09845 152.09845 Loop time of 84.574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.493 hours/ns, 11.824 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.334 | 84.334 | 84.334 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05202 | 0.05202 | 0.05202 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.20 Other | | 0.02061 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559498.0 ave 559498 max 559498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559498 Ave neighs/atom = 139.87450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.15967242927, Press = -0.383018712385992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15318.275 -15318.275 -15483.129 -15483.129 318.92105 318.92105 59583.11 59583.11 152.09845 152.09845 62000 -15324.309 -15324.309 -15486.434 -15486.434 313.64254 313.64254 59578.676 59578.676 11.997928 11.997928 Loop time of 83.8344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.287 hours/ns, 11.928 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.593 | 83.593 | 83.593 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051691 | 0.051691 | 0.051691 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16606 | 0.16606 | 0.16606 | 0.0 | 0.20 Other | | 0.02328 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559508.0 ave 559508 max 559508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559508 Ave neighs/atom = 139.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.178696159514, Press = -0.347342612763058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15324.309 -15324.309 -15486.434 -15486.434 313.64254 313.64254 59578.676 59578.676 11.997928 11.997928 63000 -15321.831 -15321.831 -15484.514 -15484.514 314.72151 314.72151 59590.005 59590.005 -285.99791 -285.99791 Loop time of 83.9164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.310 hours/ns, 11.917 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.679 | 83.679 | 83.679 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052093 | 0.052093 | 0.052093 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.20 Other | | 0.02033 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559538.0 ave 559538 max 559538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559538 Ave neighs/atom = 139.88450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.169008917032, Press = -0.984465443057033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15321.831 -15321.831 -15484.514 -15484.514 314.72151 314.72151 59590.005 59590.005 -285.99791 -285.99791 64000 -15327.404 -15327.404 -15485.392 -15485.392 305.63944 305.63944 59623.456 59623.456 -1675.931 -1675.931 Loop time of 84.229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.397 hours/ns, 11.872 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.99 | 83.99 | 83.99 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051496 | 0.051496 | 0.051496 | 0.0 | 0.06 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.16636 | 0.16636 | 0.16636 | 0.0 | 0.20 Other | | 0.02133 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559508.0 ave 559508 max 559508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559508 Ave neighs/atom = 139.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.144625095478, Press = -1.43712770187946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15327.404 -15327.404 -15485.392 -15485.392 305.63944 305.63944 59623.456 59623.456 -1675.931 -1675.931 65000 -15320.539 -15320.539 -15483.033 -15483.033 314.35639 314.35639 59627.275 59627.275 -1313.6105 -1313.6105 Loop time of 83.9052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.307 hours/ns, 11.918 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.666 | 83.666 | 83.666 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051731 | 0.051731 | 0.051731 | 0.0 | 0.06 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.20 Other | | 0.02051 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559450.0 ave 559450 max 559450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559450 Ave neighs/atom = 139.86250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.156677584257, Press = -1.06231222972166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15320.539 -15320.539 -15483.033 -15483.033 314.35639 314.35639 59627.275 59627.275 -1313.6105 -1313.6105 66000 -15321.864 -15321.864 -15483.217 -15483.217 312.14822 312.14822 59629.044 59629.044 -1390.8894 -1390.8894 Loop time of 83.905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.307 hours/ns, 11.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.665 | 83.665 | 83.665 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051821 | 0.051821 | 0.051821 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16807 | 0.16807 | 0.16807 | 0.0 | 0.20 Other | | 0.02058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559388.0 ave 559388 max 559388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559388 Ave neighs/atom = 139.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.147064208009, Press = -1.26039763061272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15321.864 -15321.864 -15483.217 -15483.217 312.14822 312.14822 59629.044 59629.044 -1390.8894 -1390.8894 67000 -15328.088 -15328.088 -15486.293 -15486.293 306.05724 306.05724 59623.123 59623.123 -1741.6468 -1741.6468 Loop time of 83.9186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.311 hours/ns, 11.916 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.68 | 83.68 | 83.68 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051566 | 0.051566 | 0.051566 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 0.20 Other | | 0.02069 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559362.0 ave 559362 max 559362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559362 Ave neighs/atom = 139.84050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.153735927623, Press = -0.89673079395663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15328.088 -15328.088 -15486.293 -15486.293 306.05724 306.05724 59623.123 59623.123 -1741.6468 -1741.6468 68000 -15320.721 -15320.721 -15481.699 -15481.699 311.42159 311.42159 59679.661 59679.661 -2807.5428 -2807.5428 Loop time of 83.9167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.310 hours/ns, 11.917 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.678 | 83.678 | 83.678 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05197 | 0.05197 | 0.05197 | 0.0 | 0.06 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.20 Other | | 0.02061 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559484.0 ave 559484 max 559484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559484 Ave neighs/atom = 139.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.115444267944, Press = -0.855493959079653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15320.721 -15320.721 -15481.699 -15481.699 311.42159 311.42159 59679.661 59679.661 -2807.5428 -2807.5428 69000 -15323.829 -15323.829 -15486.457 -15486.457 314.61472 314.61472 59627.543 59627.543 -1914.5564 -1914.5564 Loop time of 83.8248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.285 hours/ns, 11.930 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.588 | 83.588 | 83.588 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051592 | 0.051592 | 0.051592 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.20 Other | | 0.02033 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559258.0 ave 559258 max 559258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559258 Ave neighs/atom = 139.81450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.129386688906, Press = -0.670365631834588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15323.829 -15323.829 -15486.457 -15486.457 314.61472 314.61472 59627.543 59627.543 -1914.5564 -1914.5564 70000 -15322.781 -15322.781 -15483.49 -15483.49 310.90316 310.90316 59593.768 59593.768 -593.29529 -593.29529 Loop time of 84.1536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.376 hours/ns, 11.883 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.915 | 83.915 | 83.915 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051255 | 0.051255 | 0.051255 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.20 Other | | 0.02041 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559430.0 ave 559430 max 559430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559430 Ave neighs/atom = 139.85750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.159559946118, Press = -0.845222988246885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15322.781 -15322.781 -15483.49 -15483.49 310.90316 310.90316 59593.768 59593.768 -593.29529 -593.29529 71000 -15321.035 -15321.035 -15483.585 -15483.585 314.46395 314.46395 59644.263 59644.263 -2014.4446 -2014.4446 Loop time of 84.0141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.337 hours/ns, 11.903 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.777 | 83.777 | 83.777 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051424 | 0.051424 | 0.051424 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 0.20 Other | | 0.02025 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559462.0 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.86550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.152107345407, Press = -0.785762191282192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15321.035 -15321.035 -15483.585 -15483.585 314.46395 314.46395 59644.263 59644.263 -2014.4446 -2014.4446 72000 -15327.653 -15327.653 -15484.226 -15484.226 302.90101 302.90101 59583.77 59583.77 -282.3927 -282.3927 Loop time of 84.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.430 hours/ns, 11.856 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.108 | 84.108 | 84.108 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051661 | 0.051661 | 0.051661 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16866 | 0.16866 | 0.16866 | 0.0 | 0.20 Other | | 0.0203 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559456.0 ave 559456 max 559456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559456 Ave neighs/atom = 139.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.158011757996, Press = -0.612178721440575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15327.653 -15327.653 -15484.226 -15484.226 302.90101 302.90101 59583.77 59583.77 -282.3927 -282.3927 73000 -15318.915 -15318.915 -15482.562 -15482.562 316.58663 316.58663 59569.547 59569.547 453.79909 453.79909 Loop time of 84.1625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.378 hours/ns, 11.882 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.925 | 83.925 | 83.925 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051479 | 0.051479 | 0.051479 | 0.0 | 0.06 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.20 Other | | 0.02062 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559502.0 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.87550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164176199303, Press = -0.793159072096575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15318.915 -15318.915 -15482.562 -15482.562 316.58663 316.58663 59569.547 59569.547 453.79909 453.79909 74000 -15322.884 -15322.884 -15482.985 -15482.985 309.72724 309.72724 59583.531 59583.531 -67.496944 -67.496944 Loop time of 83.9524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.320 hours/ns, 11.912 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.715 | 83.715 | 83.715 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051555 | 0.051555 | 0.051555 | 0.0 | 0.06 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.16575 | 0.16575 | 0.16575 | 0.0 | 0.20 Other | | 0.02034 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167.00 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559430.0 ave 559430 max 559430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559430 Ave neighs/atom = 139.85750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164207732186, Press = -0.674421418792912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15322.884 -15322.884 -15482.985 -15482.985 309.72724 309.72724 59583.531 59583.531 -67.496944 -67.496944 75000 -15322.831 -15322.831 -15487.204 -15487.204 317.99066 317.99066 59596.157 59596.157 -797.92967 -797.92967 Loop time of 83.851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.292 hours/ns, 11.926 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.612 | 83.612 | 83.612 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051928 | 0.051928 | 0.051928 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16591 | 0.16591 | 0.16591 | 0.0 | 0.20 Other | | 0.0208 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559540.0 ave 559540 max 559540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559540 Ave neighs/atom = 139.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198184981025, Press = -1.18322674566096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15322.831 -15322.831 -15487.204 -15487.204 317.99066 317.99066 59596.157 59596.157 -797.92967 -797.92967 76000 -15322.143 -15322.143 -15484.303 -15484.303 313.71025 313.71025 59564.981 59564.981 452.74189 452.74189 Loop time of 83.9481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.319 hours/ns, 11.912 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.711 | 83.711 | 83.711 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051788 | 0.051788 | 0.051788 | 0.0 | 0.06 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.20 Other | | 0.02032 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559456.0 ave 559456 max 559456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559456 Ave neighs/atom = 139.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210841798478, Press = -1.09919888251252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15322.143 -15322.143 -15484.303 -15484.303 313.71025 313.71025 59564.981 59564.981 452.74189 452.74189 77000 -15323.856 -15323.856 -15488.084 -15488.084 317.71083 317.71083 59549.802 59549.802 621.23897 621.23897 Loop time of 83.9334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.315 hours/ns, 11.914 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.696 | 83.696 | 83.696 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051654 | 0.051654 | 0.051654 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.20 Other | | 0.0205 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559558.0 ave 559558 max 559558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559558 Ave neighs/atom = 139.88950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.211062253799, Press = -0.914641524086485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15323.856 -15323.856 -15488.084 -15488.084 317.71083 317.71083 59549.802 59549.802 621.23897 621.23897 78000 -15323.63 -15323.63 -15484.752 -15484.752 311.70141 311.70141 59555.257 59555.257 612.28102 612.28102 Loop time of 83.7831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.273 hours/ns, 11.936 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.544 | 83.544 | 83.544 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051665 | 0.051665 | 0.051665 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.20 Other | | 0.02022 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559556.0 ave 559556 max 559556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559556 Ave neighs/atom = 139.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237501754804, Press = -0.894422747068782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15323.63 -15323.63 -15484.752 -15484.752 311.70141 311.70141 59555.257 59555.257 612.28102 612.28102 79000 -15322.246 -15322.246 -15485.317 -15485.317 315.4728 315.4728 59562.43 59562.43 306.61711 306.61711 Loop time of 84.1477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.374 hours/ns, 11.884 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.91 | 83.91 | 83.91 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051698 | 0.051698 | 0.051698 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 0.20 Other | | 0.02045 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559548.0 ave 559548 max 559548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559548 Ave neighs/atom = 139.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247680573348, Press = -0.91937861188852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15322.246 -15322.246 -15485.317 -15485.317 315.4728 315.4728 59562.43 59562.43 306.61711 306.61711 80000 -15324.699 -15324.699 -15488.688 -15488.688 317.2489 317.2489 59557.892 59557.892 234.49468 234.49468 Loop time of 82.6461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.957 hours/ns, 12.100 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.412 | 82.412 | 82.412 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051119 | 0.051119 | 0.051119 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.20 Other | | 0.02009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559484.0 ave 559484 max 559484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559484 Ave neighs/atom = 139.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277172919334, Press = -1.18941328272066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15324.699 -15324.699 -15488.688 -15488.688 317.2489 317.2489 59557.892 59557.892 234.49468 234.49468 81000 -15326.837 -15326.837 -15486.257 -15486.257 308.40832 308.40832 59549.22 59549.22 577.49065 577.49065 Loop time of 82.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.046 hours/ns, 12.053 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.731 | 82.731 | 82.731 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051185 | 0.051185 | 0.051185 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16427 | 0.16427 | 0.16427 | 0.0 | 0.20 Other | | 0.02017 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559570.0 ave 559570 max 559570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559570 Ave neighs/atom = 139.89250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.26723431596, Press = -0.952688291985564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15326.837 -15326.837 -15486.257 -15486.257 308.40832 308.40832 59549.22 59549.22 577.49065 577.49065 82000 -15317.359 -15317.359 -15482.321 -15482.321 319.13104 319.13104 59590.628 59590.628 -234.42969 -234.42969 Loop time of 84.0054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.335 hours/ns, 11.904 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.767 | 83.767 | 83.767 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051586 | 0.051586 | 0.051586 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16643 | 0.16643 | 0.16643 | 0.0 | 0.20 Other | | 0.0204 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559600.0 ave 559600 max 559600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559600 Ave neighs/atom = 139.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.28395661527, Press = -1.11286862360288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15317.359 -15317.359 -15482.321 -15482.321 319.13104 319.13104 59590.628 59590.628 -234.42969 -234.42969 83000 -15320.908 -15320.908 -15484.332 -15484.332 316.1555 316.1555 59613.368 59613.368 -1246.0853 -1246.0853 Loop time of 84.5221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.478 hours/ns, 11.831 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.28 | 84.28 | 84.28 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051929 | 0.051929 | 0.051929 | 0.0 | 0.06 Output | 6.47e-05 | 6.47e-05 | 6.47e-05 | 0.0 | 0.00 Modify | 0.1692 | 0.1692 | 0.1692 | 0.0 | 0.20 Other | | 0.02048 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559480.0 ave 559480 max 559480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559480 Ave neighs/atom = 139.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.281602455037, Press = -1.10432443189528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15320.908 -15320.908 -15484.332 -15484.332 316.1555 316.1555 59613.368 59613.368 -1246.0853 -1246.0853 84000 -15325.263 -15325.263 -15485.788 -15485.788 310.54701 310.54701 59643.821 59643.821 -2129.5322 -2129.5322 Loop time of 83.9819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.328 hours/ns, 11.907 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.742 | 83.742 | 83.742 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051592 | 0.051592 | 0.051592 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16821 | 0.16821 | 0.16821 | 0.0 | 0.20 Other | | 0.02049 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559518.0 ave 559518 max 559518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559518 Ave neighs/atom = 139.87950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.296866336115, Press = -1.34037090122005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15325.263 -15325.263 -15485.788 -15485.788 310.54701 310.54701 59643.821 59643.821 -2129.5322 -2129.5322 85000 -15324.797 -15324.797 -15485.432 -15485.432 310.76018 310.76018 59598.188 59598.188 -670.58099 -670.58099 Loop time of 84.3741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.437 hours/ns, 11.852 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.131 | 84.131 | 84.131 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055131 | 0.055131 | 0.055131 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16686 | 0.16686 | 0.16686 | 0.0 | 0.20 Other | | 0.0206 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559374.0 ave 559374 max 559374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559374 Ave neighs/atom = 139.84350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.296777182215, Press = -0.778528844468241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15324.797 -15324.797 -15485.432 -15485.432 310.76018 310.76018 59598.188 59598.188 -670.58099 -670.58099 86000 -15323.744 -15323.744 -15484.415 -15484.415 310.83048 310.83048 59592.486 59592.486 -426.33225 -426.33225 Loop time of 84.0707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.353 hours/ns, 11.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.832 | 83.832 | 83.832 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051788 | 0.051788 | 0.051788 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 0.20 Other | | 0.02063 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559504.0 ave 559504 max 559504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559504 Ave neighs/atom = 139.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.264069987784, Press = -0.455677416305832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15323.744 -15323.744 -15484.415 -15484.415 310.83048 310.83048 59592.486 59592.486 -426.33225 -426.33225 87000 -15320.476 -15320.476 -15483.678 -15483.678 315.72498 315.72498 59578.077 59578.077 99.835602 99.835602 Loop time of 84.1877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.385 hours/ns, 11.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.946 | 83.946 | 83.946 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051625 | 0.051625 | 0.051625 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16921 | 0.16921 | 0.16921 | 0.0 | 0.20 Other | | 0.02038 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559514.0 ave 559514 max 559514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559514 Ave neighs/atom = 139.87850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.27003619861, Press = -0.651068936107881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15320.476 -15320.476 -15483.678 -15483.678 315.72498 315.72498 59578.077 59578.077 99.835602 99.835602 88000 -15318.933 -15318.933 -15482.29 -15482.29 316.02445 316.02445 59582.509 59582.509 28.357841 28.357841 Loop time of 84.2314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.398 hours/ns, 11.872 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.992 | 83.992 | 83.992 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052198 | 0.052198 | 0.052198 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.20 Other | | 0.02072 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559536.0 ave 559536 max 559536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559536 Ave neighs/atom = 139.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.275773008934, Press = -0.540721956543006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -15318.933 -15318.933 -15482.29 -15482.29 316.02445 316.02445 59582.509 59582.509 28.357841 28.357841 89000 -15324.567 -15324.567 -15485.232 -15485.232 310.81789 310.81789 59598.014 59598.014 -785.26946 -785.26946 Loop time of 83.9979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.333 hours/ns, 11.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.757 | 83.757 | 83.757 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053067 | 0.053067 | 0.053067 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16628 | 0.16628 | 0.16628 | 0.0 | 0.20 Other | | 0.02193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559406.0 ave 559406 max 559406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559406 Ave neighs/atom = 139.85150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 59576.7458320245 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0