# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998893380165*${_u_distance} variable latticeconst_converted equal 2.850998893380165*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099889338017 Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4740665253 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*1*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4740665253*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4740665253 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8479.0811 -8479.0811 -8559.9963 -8559.9963 313.15 313.15 23173.474 23173.474 3729.5672 3729.5672 1000 -8402.0205 -8402.0205 -8480.0038 -8480.0038 301.80338 301.80338 23451.95 23451.95 5902.2841 5902.2841 Loop time of 63.0512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.370 ns/day, 17.514 hours/ns, 15.860 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.891 | 62.891 | 62.891 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046361 | 0.046361 | 0.046361 | 0.0 | 0.07 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.16 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8402.0205 -8402.0205 -8480.0038 -8480.0038 301.80338 301.80338 23451.95 23451.95 5902.2841 5902.2841 2000 -8397.7599 -8397.7599 -8481.0419 -8481.0419 322.30993 322.30993 23520.717 23520.717 737.43455 737.43455 Loop time of 60.2709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.434 ns/day, 16.742 hours/ns, 16.592 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.125 | 60.125 | 60.125 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026023 | 0.026023 | 0.026023 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.18 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245840.0 ave 245840 max 245840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245840 Ave neighs/atom = 122.92000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8397.7599 -8397.7599 -8481.0419 -8481.0419 322.30993 322.30993 23520.717 23520.717 737.43455 737.43455 3000 -8403.1183 -8403.1183 -8482.7926 -8482.7926 308.34773 308.34773 23512.145 23512.145 1097.0442 1097.0442 Loop time of 57.0059 on 1 procs for 1000 steps with 2000 atoms Performance: 1.516 ns/day, 15.835 hours/ns, 17.542 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.884 | 56.884 | 56.884 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 0.05 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.084296 | 0.084296 | 0.084296 | 0.0 | 0.15 Other | | 0.01068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244432.0 ave 244432 max 244432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244432 Ave neighs/atom = 122.21600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8403.1183 -8403.1183 -8482.7926 -8482.7926 308.34773 308.34773 23512.145 23512.145 1097.0442 1097.0442 4000 -8397.8828 -8397.8828 -8481.278 -8481.278 322.74768 322.74768 23535.841 23535.841 -342.62374 -342.62374 Loop time of 58.0312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.120 hours/ns, 17.232 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.91 | 57.91 | 57.91 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027442 | 0.027442 | 0.027442 | 0.0 | 0.05 Output | 6.18e-05 | 6.18e-05 | 6.18e-05 | 0.0 | 0.00 Modify | 0.08339 | 0.08339 | 0.08339 | 0.0 | 0.14 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244552.0 ave 244552 max 244552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244552 Ave neighs/atom = 122.27600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8397.8828 -8397.8828 -8481.278 -8481.278 322.74768 322.74768 23535.841 23535.841 -342.62374 -342.62374 5000 -8402.8253 -8402.8253 -8481.5752 -8481.5752 304.77011 304.77011 23512.471 23512.471 961.932 961.932 Loop time of 57.4624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.504 ns/day, 15.962 hours/ns, 17.403 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.321 | 57.321 | 57.321 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.18 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244412.0 ave 244412 max 244412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244412 Ave neighs/atom = 122.20600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.294987511125, Press = -838.292981104736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8402.8253 -8402.8253 -8481.5752 -8481.5752 304.77011 304.77011 23512.471 23512.471 961.932 961.932 6000 -8402.837 -8402.837 -8482.7057 -8482.7057 309.1004 309.1004 23511.823 23511.823 962.92144 962.92144 Loop time of 54.0015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.600 ns/day, 15.000 hours/ns, 18.518 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.878 | 53.878 | 53.878 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.087464 | 0.087464 | 0.087464 | 0.0 | 0.16 Other | | 0.01057 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4161.00 ave 4161 max 4161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244726.0 ave 244726 max 244726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244726 Ave neighs/atom = 122.36300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.520763398767, Press = -84.858705431818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.837 -8402.837 -8482.7057 -8482.7057 309.1004 309.1004 23511.823 23511.823 962.92144 962.92144 7000 -8399.284 -8399.284 -8479.4181 -8479.4181 310.12699 310.12699 23516.444 23516.444 1373.5847 1373.5847 Loop time of 58.5234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.476 ns/day, 16.257 hours/ns, 17.087 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.377 | 58.377 | 58.377 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 0.04 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.10941 | 0.10941 | 0.10941 | 0.0 | 0.19 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244658.0 ave 244658 max 244658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244658 Ave neighs/atom = 122.32900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.262491515246, Press = -63.5146709705883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8399.284 -8399.284 -8479.4181 -8479.4181 310.12699 310.12699 23516.444 23516.444 1373.5847 1373.5847 8000 -8400.9894 -8400.9894 -8482.204 -8482.204 314.30899 314.30899 23521.948 23521.948 273.27071 273.27071 Loop time of 57.5281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.502 ns/day, 15.980 hours/ns, 17.383 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.36 | 57.36 | 57.36 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055721 | 0.055721 | 0.055721 | 0.0 | 0.10 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.18 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244776.0 ave 244776 max 244776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244776 Ave neighs/atom = 122.38800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.138772058742, Press = -42.0703220560683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8400.9894 -8400.9894 -8482.204 -8482.204 314.30899 314.30899 23521.948 23521.948 273.27071 273.27071 9000 -8398.3695 -8398.3695 -8479.4094 -8479.4094 313.63282 313.63282 23526.161 23526.161 739.76989 739.76989 Loop time of 56.7212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.523 ns/day, 15.756 hours/ns, 17.630 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.494 | 56.494 | 56.494 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086574 | 0.086574 | 0.086574 | 0.0 | 0.15 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.19 Other | | 0.03089 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244574.0 ave 244574 max 244574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244574 Ave neighs/atom = 122.28700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84448248545, Press = -20.2856481436372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8398.3695 -8398.3695 -8479.4094 -8479.4094 313.63282 313.63282 23526.161 23526.161 739.76989 739.76989 10000 -8404.2758 -8404.2758 -8485.003 -8485.003 312.42265 312.42265 23508.991 23508.991 582.56848 582.56848 Loop time of 62.6383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.379 ns/day, 17.400 hours/ns, 15.965 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.507 | 62.507 | 62.507 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 0.04 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.092953 | 0.092953 | 0.092953 | 0.0 | 0.15 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244418.0 ave 244418 max 244418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244418 Ave neighs/atom = 122.20900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.584221859255, Press = -12.9239405775354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8404.2758 -8404.2758 -8485.003 -8485.003 312.42265 312.42265 23508.991 23508.991 582.56848 582.56848 11000 -8398.4198 -8398.4198 -8482.2149 -8482.2149 324.29599 324.29599 23531.791 23531.791 -253.30466 -253.30466 Loop time of 54.6985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.580 ns/day, 15.194 hours/ns, 18.282 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.518 | 54.518 | 54.518 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026592 | 0.026592 | 0.026592 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 0.22 Other | | 0.031 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244716.0 ave 244716 max 244716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244716 Ave neighs/atom = 122.35800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.358814678113, Press = -8.29480893083744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8398.4198 -8398.4198 -8482.2149 -8482.2149 324.29599 324.29599 23531.791 23531.791 -253.30466 -253.30466 12000 -8400.4159 -8400.4159 -8481.8107 -8481.8107 315.00645 315.00645 23504.543 23504.543 1724.44 1724.44 Loop time of 54.8352 on 1 procs for 1000 steps with 2000 atoms Performance: 1.576 ns/day, 15.232 hours/ns, 18.236 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.667 | 54.667 | 54.667 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026731 | 0.026731 | 0.026731 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.20 Other | | 0.03115 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244344.0 ave 244344 max 244344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244344 Ave neighs/atom = 122.17200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.450056536319, Press = -8.97765827136992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8400.4159 -8400.4159 -8481.8107 -8481.8107 315.00645 315.00645 23504.543 23504.543 1724.44 1724.44 13000 -8403.1577 -8403.1577 -8483.6151 -8483.6151 311.37825 311.37825 23468.468 23468.468 4058.7627 4058.7627 Loop time of 54.911 on 1 procs for 1000 steps with 2000 atoms Performance: 1.573 ns/day, 15.253 hours/ns, 18.211 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.742 | 54.742 | 54.742 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02814 | 0.02814 | 0.02814 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.24 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244868.0 ave 244868 max 244868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244868 Ave neighs/atom = 122.43400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.57171279164, Press = -10.8993077146355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.1577 -8403.1577 -8483.6151 -8483.6151 311.37825 311.37825 23468.468 23468.468 4058.7627 4058.7627 14000 -8400.2558 -8400.2558 -8482.234 -8482.234 317.26403 317.26403 23487.469 23487.469 2921.9647 2921.9647 Loop time of 53.6015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.889 hours/ns, 18.656 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.475 | 53.475 | 53.475 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.088733 | 0.088733 | 0.088733 | 0.0 | 0.17 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245434.0 ave 245434 max 245434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245434 Ave neighs/atom = 122.71700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.600701126484, Press = -5.11865619250863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8400.2558 -8400.2558 -8482.234 -8482.234 317.26403 317.26403 23487.469 23487.469 2921.9647 2921.9647 15000 -8398.9226 -8398.9226 -8482.3724 -8482.3724 322.9593 322.9593 23503.259 23503.259 1742.3356 1742.3356 Loop time of 53.499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.861 hours/ns, 18.692 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.371 | 53.371 | 53.371 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026465 | 0.026465 | 0.026465 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090264 | 0.090264 | 0.090264 | 0.0 | 0.17 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245156.0 ave 245156 max 245156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245156 Ave neighs/atom = 122.57800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.389316249212, Press = -5.56463413938583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8398.9226 -8398.9226 -8482.3724 -8482.3724 322.9593 322.9593 23503.259 23503.259 1742.3356 1742.3356 16000 -8401.1326 -8401.1326 -8481.9127 -8481.9127 312.62708 312.62708 23507.024 23507.024 1651.4446 1651.4446 Loop time of 53.4233 on 1 procs for 1000 steps with 2000 atoms Performance: 1.617 ns/day, 14.840 hours/ns, 18.718 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.291 | 53.291 | 53.291 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.094662 | 0.094662 | 0.094662 | 0.0 | 0.18 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245054.0 ave 245054 max 245054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245054 Ave neighs/atom = 122.52700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.571683283836, Press = -5.2277967957935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8401.1326 -8401.1326 -8481.9127 -8481.9127 312.62708 312.62708 23507.024 23507.024 1651.4446 1651.4446 17000 -8398.7092 -8398.7092 -8478.685 -8478.685 309.51472 309.51472 23512.359 23512.359 1793.4496 1793.4496 Loop time of 54.4737 on 1 procs for 1000 steps with 2000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.357 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.309 | 54.309 | 54.309 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.20 Other | | 0.0308 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244848.0 ave 244848 max 244848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244848 Ave neighs/atom = 122.42400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822421357482, Press = -2.88371176136462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8398.7092 -8398.7092 -8478.685 -8478.685 309.51472 309.51472 23512.359 23512.359 1793.4496 1793.4496 18000 -8402.9389 -8402.9389 -8483.5904 -8483.5904 312.12962 312.12962 23477.061 23477.061 3247.9646 3247.9646 Loop time of 53.4961 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.860 hours/ns, 18.693 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.366 | 53.366 | 53.366 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026581 | 0.026581 | 0.026581 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.092327 | 0.092327 | 0.092327 | 0.0 | 0.17 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148.00 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244850.0 ave 244850 max 244850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244850 Ave neighs/atom = 122.42500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.86952474996, Press = -3.01797979683108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8402.9389 -8402.9389 -8483.5904 -8483.5904 312.12962 312.12962 23477.061 23477.061 3247.9646 3247.9646 19000 -8395.9287 -8395.9287 -8478.2688 -8478.2688 318.66463 318.66463 23490.94 23490.94 3812.7164 3812.7164 Loop time of 53.4094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.618 ns/day, 14.836 hours/ns, 18.723 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.261 | 53.261 | 53.261 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026627 | 0.026627 | 0.026627 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.21 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245332.0 ave 245332 max 245332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245332 Ave neighs/atom = 122.66600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905508501795, Press = -0.925868643119065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8395.9287 -8395.9287 -8478.2688 -8478.2688 318.66463 318.66463 23490.94 23490.94 3812.7164 3812.7164 20000 -8401.045 -8401.045 -8482.9056 -8482.9056 316.80922 316.80922 23488.158 23488.158 2792.6369 2792.6369 Loop time of 53.0824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.628 ns/day, 14.745 hours/ns, 18.839 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.93 | 52.93 | 52.93 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047003 | 0.047003 | 0.047003 | 0.0 | 0.09 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.094116 | 0.094116 | 0.094116 | 0.0 | 0.18 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245176.0 ave 245176 max 245176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245176 Ave neighs/atom = 122.58800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.046591207421, Press = -2.14235311114528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8401.045 -8401.045 -8482.9056 -8482.9056 316.80922 316.80922 23488.158 23488.158 2792.6369 2792.6369 21000 -8392.9139 -8392.9139 -8477.0135 -8477.0135 325.47403 325.47403 23525.615 23525.615 1520.4481 1520.4481 Loop time of 53.0326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.731 hours/ns, 18.856 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.908 | 52.908 | 52.908 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02585 | 0.02585 | 0.02585 | 0.0 | 0.05 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.08825 | 0.08825 | 0.08825 | 0.0 | 0.17 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245118.0 ave 245118 max 245118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245118 Ave neighs/atom = 122.55900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180199315021, Press = -1.69198502836141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8392.9139 -8392.9139 -8477.0135 -8477.0135 325.47403 325.47403 23525.615 23525.615 1520.4481 1520.4481 22000 -8401.0071 -8401.0071 -8482.3024 -8482.3024 314.62123 314.62123 23519.725 23519.725 512.08451 512.08451 Loop time of 51.8365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.399 hours/ns, 19.291 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.712 | 51.712 | 51.712 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.088159 | 0.088159 | 0.088159 | 0.0 | 0.17 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244658.0 ave 244658 max 244658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244658 Ave neighs/atom = 122.32900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.311644280535, Press = -3.11893254053839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8401.0071 -8401.0071 -8482.3024 -8482.3024 314.62123 314.62123 23519.725 23519.725 512.08451 512.08451 23000 -8397.7715 -8397.7715 -8479.8618 -8479.8618 317.69785 317.69785 23529.577 23529.577 386.0132 386.0132 Loop time of 50.1189 on 1 procs for 1000 steps with 2000 atoms Performance: 1.724 ns/day, 13.922 hours/ns, 19.953 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.987 | 49.987 | 49.987 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.088599 | 0.088599 | 0.088599 | 0.0 | 0.18 Other | | 0.01716 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244518.0 ave 244518 max 244518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244518 Ave neighs/atom = 122.25900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.327606581276, Press = -2.56169750592901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8397.7715 -8397.7715 -8479.8618 -8479.8618 317.69785 317.69785 23529.577 23529.577 386.0132 386.0132 24000 -8401.5745 -8401.5745 -8480.955 -8480.955 307.2108 307.2108 23520.644 23520.644 527.28736 527.28736 Loop time of 52.5149 on 1 procs for 1000 steps with 2000 atoms Performance: 1.645 ns/day, 14.587 hours/ns, 19.042 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.338 | 52.338 | 52.338 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.23 Other | | 0.03107 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244480.0 ave 244480 max 244480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244480 Ave neighs/atom = 122.24000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.387225716488, Press = -2.98518106723305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8401.5745 -8401.5745 -8480.955 -8480.955 307.2108 307.2108 23520.644 23520.644 527.28736 527.28736 25000 -8397.5313 -8397.5313 -8479.3754 -8479.3754 316.74504 316.74504 23531.509 23531.509 400.57524 400.57524 Loop time of 52.0998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.472 hours/ns, 19.194 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.932 | 51.932 | 51.932 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046794 | 0.046794 | 0.046794 | 0.0 | 0.09 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.21 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244536.0 ave 244536 max 244536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244536 Ave neighs/atom = 122.26800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.514346990265, Press = -3.68612107689943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8397.5313 -8397.5313 -8479.3754 -8479.3754 316.74504 316.74504 23531.509 23531.509 400.57524 400.57524 26000 -8399.2784 -8399.2784 -8479.8511 -8479.8511 311.82455 311.82455 23526.262 23526.262 662.26544 662.26544 Loop time of 53.1056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.752 hours/ns, 18.830 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.949 | 52.949 | 52.949 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035148 | 0.035148 | 0.035148 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.21 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244372.0 ave 244372 max 244372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244372 Ave neighs/atom = 122.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.472666386978, Press = -5.29176147477223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8399.2784 -8399.2784 -8479.8511 -8479.8511 311.82455 311.82455 23526.262 23526.262 662.26544 662.26544 27000 -8401.5202 -8401.5202 -8482.483 -8482.483 313.33447 313.33447 23521.465 23521.465 201.54758 201.54758 Loop time of 53.3374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.620 ns/day, 14.816 hours/ns, 18.749 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.191 | 53.191 | 53.191 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046244 | 0.046244 | 0.046244 | 0.0 | 0.09 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.088983 | 0.088983 | 0.088983 | 0.0 | 0.17 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244396.0 ave 244396 max 244396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244396 Ave neighs/atom = 122.19800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.401110546072, Press = -7.6086202082435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8401.5202 -8401.5202 -8482.483 -8482.483 313.33447 313.33447 23521.465 23521.465 201.54758 201.54758 28000 -8399.9962 -8399.9962 -8479.8882 -8479.8882 309.19022 309.19022 23528.231 23528.231 255.33524 255.33524 Loop time of 52.727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.639 ns/day, 14.646 hours/ns, 18.966 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.601 | 52.601 | 52.601 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026095 | 0.026095 | 0.026095 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.088874 | 0.088874 | 0.088874 | 0.0 | 0.17 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244572.0 ave 244572 max 244572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244572 Ave neighs/atom = 122.28600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.367068484115, Press = -5.12273840285294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8399.9962 -8399.9962 -8479.8882 -8479.8882 309.19022 309.19022 23528.231 23528.231 255.33524 255.33524 29000 -8400.6799 -8400.6799 -8481.8776 -8481.8776 314.24351 314.24351 23523.025 23523.025 303.43623 303.43623 Loop time of 51.3307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.259 hours/ns, 19.482 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.205 | 51.205 | 51.205 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025714 | 0.025714 | 0.025714 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088964 | 0.088964 | 0.088964 | 0.0 | 0.17 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244480.0 ave 244480 max 244480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244480 Ave neighs/atom = 122.24000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.430221248373, Press = -3.5601097929376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8400.6799 -8400.6799 -8481.8776 -8481.8776 314.24351 314.24351 23523.025 23523.025 303.43623 303.43623 30000 -8396.712 -8396.712 -8480.2181 -8480.2181 323.17748 323.17748 23533.331 23533.331 -130.38543 -130.38543 Loop time of 51.2896 on 1 procs for 1000 steps with 2000 atoms Performance: 1.685 ns/day, 14.247 hours/ns, 19.497 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.145 | 51.145 | 51.145 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.05 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.10843 | 0.10843 | 0.10843 | 0.0 | 0.21 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244634.0 ave 244634 max 244634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244634 Ave neighs/atom = 122.31700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.475932765103, Press = -3.1014344642381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8396.712 -8396.712 -8480.2181 -8480.2181 323.17748 323.17748 23533.331 23533.331 -130.38543 -130.38543 31000 -8401.815 -8401.815 -8481.8982 -8481.8982 309.93026 309.93026 23515.653 23515.653 714.30539 714.30539 Loop time of 50.7746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.702 ns/day, 14.104 hours/ns, 19.695 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.65 | 50.65 | 50.65 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.08782 | 0.08782 | 0.08782 | 0.0 | 0.17 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155.00 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244418.0 ave 244418 max 244418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244418 Ave neighs/atom = 122.20900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.572262534266, Press = -4.74705758214168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8401.815 -8401.815 -8481.8982 -8481.8982 309.93026 309.93026 23515.653 23515.653 714.30539 714.30539 32000 -8395.9125 -8395.9125 -8478.3607 -8478.3607 319.08325 319.08325 23526.155 23526.155 1130.3376 1130.3376 Loop time of 52.1498 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.486 hours/ns, 19.176 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.019 | 52.019 | 52.019 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.094128 | 0.094128 | 0.094128 | 0.0 | 0.18 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148.00 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244734.0 ave 244734 max 244734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244734 Ave neighs/atom = 122.36700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.614028568743, Press = -3.83428324485373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8395.9125 -8395.9125 -8478.3607 -8478.3607 319.08325 319.08325 23526.155 23526.155 1130.3376 1130.3376 33000 -8401.1449 -8401.1449 -8481.7993 -8481.7993 312.14087 312.14087 23511.329 23511.329 968.35852 968.35852 Loop time of 52.7614 on 1 procs for 1000 steps with 2000 atoms Performance: 1.638 ns/day, 14.656 hours/ns, 18.953 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.597 | 52.597 | 52.597 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.24 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158.00 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244568.0 ave 244568 max 244568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244568 Ave neighs/atom = 122.28400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.588598313202, Press = -3.89538949881841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8401.1449 -8401.1449 -8481.7993 -8481.7993 312.14087 312.14087 23511.329 23511.329 968.35852 968.35852 34000 -8403.0799 -8403.0799 -8482.5897 -8482.5897 307.71143 307.71143 23526.703 23526.703 -222.7601 -222.7601 Loop time of 50.916 on 1 procs for 1000 steps with 2000 atoms Performance: 1.697 ns/day, 14.143 hours/ns, 19.640 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.791 | 50.791 | 50.791 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088212 | 0.088212 | 0.088212 | 0.0 | 0.17 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4159.00 ave 4159 max 4159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244904.0 ave 244904 max 244904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244904 Ave neighs/atom = 122.45200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.548640899185, Press = -2.27999973806691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8403.0799 -8403.0799 -8482.5897 -8482.5897 307.71143 307.71143 23526.703 23526.703 -222.7601 -222.7601 35000 -8399.7287 -8399.7287 -8481.1035 -8481.1035 314.92893 314.92893 23513.706 23513.706 1388.0959 1388.0959 Loop time of 51.4418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.289 hours/ns, 19.439 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.294 | 51.294 | 51.294 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026151 | 0.026151 | 0.026151 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.22 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244390.0 ave 244390 max 244390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244390 Ave neighs/atom = 122.19500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.522410493173, Press = -2.42080942583529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8399.7287 -8399.7287 -8481.1035 -8481.1035 314.92893 314.92893 23513.706 23513.706 1388.0959 1388.0959 36000 -8402.1642 -8402.1642 -8483.1518 -8483.1518 313.43052 313.43052 23492.076 23492.076 2333.7342 2333.7342 Loop time of 53.6602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.610 ns/day, 14.906 hours/ns, 18.636 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.494 | 53.494 | 53.494 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025948 | 0.025948 | 0.025948 | 0.0 | 0.05 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.24 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244606.0 ave 244606 max 244606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244606 Ave neighs/atom = 122.30300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.495936286832, Press = -1.34836632173083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8402.1642 -8402.1642 -8483.1518 -8483.1518 313.43052 313.43052 23492.076 23492.076 2333.7342 2333.7342 37000 -8399.3823 -8399.3823 -8481.8694 -8481.8694 319.23352 319.23352 23485.983 23485.983 3270.6098 3270.6098 Loop time of 52.0294 on 1 procs for 1000 steps with 2000 atoms Performance: 1.661 ns/day, 14.453 hours/ns, 19.220 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.881 | 51.881 | 51.881 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11173 | 0.11173 | 0.11173 | 0.0 | 0.21 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245014.0 ave 245014 max 245014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245014 Ave neighs/atom = 122.50700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.495571415982, Press = -2.05447737870917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8399.3823 -8399.3823 -8481.8694 -8481.8694 319.23352 319.23352 23485.983 23485.983 3270.6098 3270.6098 38000 -8400.6861 -8400.6861 -8482.7156 -8482.7156 317.46263 317.46263 23479.565 23479.565 3345.499 3345.499 Loop time of 52.6039 on 1 procs for 1000 steps with 2000 atoms Performance: 1.642 ns/day, 14.612 hours/ns, 19.010 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.478 | 52.478 | 52.478 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088542 | 0.088542 | 0.088542 | 0.0 | 0.17 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245296.0 ave 245296 max 245296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245296 Ave neighs/atom = 122.64800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.491040926836, Press = -3.11093401586165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8400.6861 -8400.6861 -8482.7156 -8482.7156 317.46263 317.46263 23479.565 23479.565 3345.499 3345.499 39000 -8395.3064 -8395.3064 -8479.9277 -8479.9277 327.49316 327.49316 23504.48 23504.48 2426.1879 2426.1879 Loop time of 52.3209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.651 ns/day, 14.534 hours/ns, 19.113 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.171 | 52.171 | 52.171 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11324 | 0.11324 | 0.11324 | 0.0 | 0.22 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165.00 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245366.0 ave 245366 max 245366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245366 Ave neighs/atom = 122.68300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.583923879191, Press = -1.50410359398299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8395.3064 -8395.3064 -8479.9277 -8479.9277 327.49316 327.49316 23504.48 23504.48 2426.1879 2426.1879 40000 -8400.5721 -8400.5721 -8481.8667 -8481.8667 314.61855 314.61855 23486.543 23486.543 2915.5051 2915.5051 Loop time of 49.9849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.729 ns/day, 13.885 hours/ns, 20.006 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.858 | 49.858 | 49.858 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.0898 | 0.0898 | 0.0898 | 0.0 | 0.18 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244898.0 ave 244898 max 244898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244898 Ave neighs/atom = 122.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.596214324553, Press = -1.11005024919951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8400.5721 -8400.5721 -8481.8667 -8481.8667 314.61855 314.61855 23486.543 23486.543 2915.5051 2915.5051 41000 -8400.7537 -8400.7537 -8481.4285 -8481.4285 312.21984 312.21984 23508.737 23508.737 1471.3809 1471.3809 Loop time of 48.1312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.795 ns/day, 13.370 hours/ns, 20.777 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.005 | 48.005 | 48.005 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025887 | 0.025887 | 0.025887 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.08948 | 0.08948 | 0.08948 | 0.0 | 0.19 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245138.0 ave 245138 max 245138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245138 Ave neighs/atom = 122.56900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.600182386917, Press = -0.736207832736685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8400.7537 -8400.7537 -8481.4285 -8481.4285 312.21984 312.21984 23508.737 23508.737 1471.3809 1471.3809 42000 -8396.3831 -8396.3831 -8479.8193 -8479.8193 322.90656 322.90656 23523.626 23523.626 865.4708 865.4708 Loop time of 47.5378 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.205 hours/ns, 21.036 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.413 | 47.413 | 47.413 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025904 | 0.025904 | 0.025904 | 0.0 | 0.05 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.088112 | 0.088112 | 0.088112 | 0.0 | 0.19 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244772.0 ave 244772 max 244772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244772 Ave neighs/atom = 122.38600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.641627639431, Press = -1.17770003752171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8396.3831 -8396.3831 -8479.8193 -8479.8193 322.90656 322.90656 23523.626 23523.626 865.4708 865.4708 43000 -8402.5103 -8402.5103 -8481.8715 -8481.8715 307.1361 307.1361 23511.967 23511.967 1171.8854 1171.8854 Loop time of 46.9785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.839 ns/day, 13.050 hours/ns, 21.286 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.853 | 46.853 | 46.853 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.088532 | 0.088532 | 0.088532 | 0.0 | 0.19 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244566.0 ave 244566 max 244566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244566 Ave neighs/atom = 122.28300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.649870028478, Press = -1.11020750400431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8402.5103 -8402.5103 -8481.8715 -8481.8715 307.1361 307.1361 23511.967 23511.967 1171.8854 1171.8854 44000 -8399.2672 -8399.2672 -8480.5166 -8480.5166 314.44365 314.44365 23533.331 23533.331 -85.284924 -85.284924 Loop time of 48.4581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.783 ns/day, 13.461 hours/ns, 20.636 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.312 | 48.312 | 48.312 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025767 | 0.025767 | 0.025767 | 0.0 | 0.05 Output | 7e-05 | 7e-05 | 7e-05 | 0.0 | 0.00 Modify | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.22 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244760.0 ave 244760 max 244760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244760 Ave neighs/atom = 122.38000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.618304636665, Press = -2.27470170838566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8399.2672 -8399.2672 -8480.5166 -8480.5166 314.44365 314.44365 23533.331 23533.331 -85.284924 -85.284924 45000 -8398.0364 -8398.0364 -8481.4287 -8481.4287 322.73678 322.73678 23546.606 23546.606 -1174.9121 -1174.9121 Loop time of 48.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.793 ns/day, 13.388 hours/ns, 20.748 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.054 | 48.054 | 48.054 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.22 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244352.0 ave 244352 max 244352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244352 Ave neighs/atom = 122.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.62632540756, Press = -2.52646681278213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8398.0364 -8398.0364 -8481.4287 -8481.4287 322.73678 322.73678 23546.606 23546.606 -1174.9121 -1174.9121 46000 -8401.6617 -8401.6617 -8483.9979 -8483.9979 318.64986 318.64986 23552.258 23552.258 -2586.4237 -2586.4237 Loop time of 48.6518 on 1 procs for 1000 steps with 2000 atoms Performance: 1.776 ns/day, 13.514 hours/ns, 20.554 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.507 | 48.507 | 48.507 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025712 | 0.025712 | 0.025712 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.22 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244058.0 ave 244058 max 244058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244058 Ave neighs/atom = 122.02900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.681142283295, Press = -2.54799482760871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8401.6617 -8401.6617 -8483.9979 -8483.9979 318.64986 318.64986 23552.258 23552.258 -2586.4237 -2586.4237 47000 -8397.1383 -8397.1383 -8479.6018 -8479.6018 319.14218 319.14218 23555.424 23555.424 -1480.1555 -1480.1555 Loop time of 48.8824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.768 ns/day, 13.578 hours/ns, 20.457 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.758 | 48.758 | 48.758 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025766 | 0.025766 | 0.025766 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088387 | 0.088387 | 0.088387 | 0.0 | 0.18 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243974.0 ave 243974 max 243974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243974 Ave neighs/atom = 121.98700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.696124002501, Press = -1.67505061013371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8397.1383 -8397.1383 -8479.6018 -8479.6018 319.14218 319.14218 23555.424 23555.424 -1480.1555 -1480.1555 48000 -8402.5533 -8402.5533 -8480.4062 -8480.4062 301.29875 301.29875 23551.924 23551.924 -1531.5173 -1531.5173 Loop time of 48.9339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.766 ns/day, 13.593 hours/ns, 20.436 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.759 | 48.759 | 48.759 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.28 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244046.0 ave 244046 max 244046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244046 Ave neighs/atom = 122.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.72192987721, Press = -1.47306990319652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8402.5533 -8402.5533 -8480.4062 -8480.4062 301.29875 301.29875 23551.924 23551.924 -1531.5173 -1531.5173 49000 -8397.961 -8397.961 -8477.2478 -8477.2478 306.84821 306.84821 23588.92 23588.92 -3391.6653 -3391.6653 Loop time of 48.7558 on 1 procs for 1000 steps with 2000 atoms Performance: 1.772 ns/day, 13.543 hours/ns, 20.510 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.631 | 48.631 | 48.631 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088396 | 0.088396 | 0.088396 | 0.0 | 0.18 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244054.0 ave 244054 max 244054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244054 Ave neighs/atom = 122.02700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.735335188375, Press = -1.01923440711791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8397.961 -8397.961 -8477.2478 -8477.2478 306.84821 306.84821 23588.92 23588.92 -3391.6653 -3391.6653 50000 -8404.1249 -8404.1249 -8483.3199 -8483.3199 306.49281 306.49281 23557.984 23557.984 -2797.5701 -2797.5701 Loop time of 46.3562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.864 ns/day, 12.877 hours/ns, 21.572 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.232 | 46.232 | 46.232 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.06 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.088319 | 0.088319 | 0.088319 | 0.0 | 0.19 Other | | 0.01062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243626.0 ave 243626 max 243626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243626 Ave neighs/atom = 121.81300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.693560923392, Press = -0.924377836243763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8404.1249 -8404.1249 -8483.3199 -8483.3199 306.49281 306.49281 23557.984 23557.984 -2797.5701 -2797.5701 51000 -8400.6735 -8400.6735 -8480.7963 -8480.7963 310.08374 310.08374 23548.41 23548.41 -1221.7306 -1221.7306 Loop time of 45.7127 on 1 procs for 1000 steps with 2000 atoms Performance: 1.890 ns/day, 12.698 hours/ns, 21.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.588 | 45.588 | 45.588 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025773 | 0.025773 | 0.025773 | 0.0 | 0.06 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.088563 | 0.088563 | 0.088563 | 0.0 | 0.19 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243868.0 ave 243868 max 243868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243868 Ave neighs/atom = 121.93400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.669926873467, Press = -0.994108445995607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8400.6735 -8400.6735 -8480.7963 -8480.7963 310.08374 310.08374 23548.41 23548.41 -1221.7306 -1221.7306 52000 -8395.8077 -8395.8077 -8478.7251 -8478.7251 320.8988 320.8988 23559.42 23559.42 -1653.3485 -1653.3485 Loop time of 45.301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.907 ns/day, 12.584 hours/ns, 22.075 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.176 | 45.176 | 45.176 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025728 | 0.025728 | 0.025728 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088053 | 0.088053 | 0.088053 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244084.0 ave 244084 max 244084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244084 Ave neighs/atom = 122.04200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.669756231697, Press = -1.19696749094033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8395.8077 -8395.8077 -8478.7251 -8478.7251 320.8988 320.8988 23559.42 23559.42 -1653.3485 -1653.3485 53000 -8400.8778 -8400.8778 -8479.7907 -8479.7907 305.40097 305.40097 23538.895 23538.895 -502.76742 -502.76742 Loop time of 45.5449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.956 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.42 | 45.42 | 45.42 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026298 | 0.026298 | 0.026298 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087735 | 0.087735 | 0.087735 | 0.0 | 0.19 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157.00 ave 4157 max 4157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244012.0 ave 244012 max 244012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244012 Ave neighs/atom = 122.00600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.706477656698, Press = -0.910011657508323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8400.8778 -8400.8778 -8479.7907 -8479.7907 305.40097 305.40097 23538.895 23538.895 -502.76742 -502.76742 54000 -8402.2073 -8402.2073 -8481.3866 -8481.3866 306.43239 306.43239 23581.253 23581.253 -4091.5118 -4091.5118 Loop time of 45.5184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.644 hours/ns, 21.969 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.394 | 45.394 | 45.394 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.088028 | 0.088028 | 0.088028 | 0.0 | 0.19 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244232.0 ave 244232 max 244232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244232 Ave neighs/atom = 122.11600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.727171123498, Press = -1.44556000949077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8402.2073 -8402.2073 -8481.3866 -8481.3866 306.43239 306.43239 23581.253 23581.253 -4091.5118 -4091.5118 55000 -8399.6279 -8399.6279 -8478.6431 -8478.6431 305.79692 305.79692 23596.608 23596.608 -4450.6186 -4450.6186 Loop time of 45.2651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.909 ns/day, 12.574 hours/ns, 22.092 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.141 | 45.141 | 45.141 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025597 | 0.025597 | 0.025597 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.087586 | 0.087586 | 0.087586 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243700.0 ave 243700 max 243700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243700 Ave neighs/atom = 121.85000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.679633722341, Press = -1.01896345424577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8399.6279 -8399.6279 -8478.6431 -8478.6431 305.79692 305.79692 23596.608 23596.608 -4450.6186 -4450.6186 56000 -8404.3976 -8404.3976 -8482.0319 -8482.0319 300.45293 300.45293 23546.237 23546.237 -1517.9533 -1517.9533 Loop time of 45.9418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.767 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.817 | 45.817 | 45.817 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088695 | 0.088695 | 0.088695 | 0.0 | 0.19 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243552.0 ave 243552 max 243552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243552 Ave neighs/atom = 121.77600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.637989149609, Press = -0.669391659059798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8404.3976 -8404.3976 -8482.0319 -8482.0319 300.45293 300.45293 23546.237 23546.237 -1517.9533 -1517.9533 57000 -8399.4021 -8399.4021 -8480.1707 -8480.1707 312.5828 312.5828 23540.128 23540.128 -652.90083 -652.90083 Loop time of 45.4943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.37 | 45.37 | 45.37 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.06 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.08799 | 0.08799 | 0.08799 | 0.0 | 0.19 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148.00 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244142.0 ave 244142 max 244142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244142 Ave neighs/atom = 122.07100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.618947606591, Press = -0.554713939078264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8399.4021 -8399.4021 -8480.1707 -8480.1707 312.5828 312.5828 23540.128 23540.128 -652.90083 -652.90083 58000 -8400.8275 -8400.8275 -8480.5434 -8480.5434 308.50852 308.50852 23557.78 23557.78 -2064.8638 -2064.8638 Loop time of 45.3195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.906 ns/day, 12.589 hours/ns, 22.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.194 | 45.194 | 45.194 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089254 | 0.089254 | 0.089254 | 0.0 | 0.20 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244252.0 ave 244252 max 244252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244252 Ave neighs/atom = 122.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.60386758411, Press = -1.18328112432691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8400.8275 -8400.8275 -8480.5434 -8480.5434 308.50852 308.50852 23557.78 23557.78 -2064.8638 -2064.8638 59000 -8401.979 -8401.979 -8481.8878 -8481.8878 309.25558 309.25558 23577.709 23577.709 -3859.2281 -3859.2281 Loop time of 45.2552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.909 ns/day, 12.571 hours/ns, 22.097 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.132 | 45.132 | 45.132 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025474 | 0.025474 | 0.025474 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.087366 | 0.087366 | 0.087366 | 0.0 | 0.19 Other | | 0.0105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244152.0 ave 244152 max 244152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244152 Ave neighs/atom = 122.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.592980482949, Press = -1.89786405035075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8401.979 -8401.979 -8481.8878 -8481.8878 309.25558 309.25558 23577.709 23577.709 -3859.2281 -3859.2281 60000 -8398.126 -8398.126 -8479.3376 -8479.3376 314.297 314.297 23583.704 23583.704 -3488.4857 -3488.4857 Loop time of 45.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.640 hours/ns, 21.977 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.38 | 45.38 | 45.38 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0252 | 0.0252 | 0.0252 | 0.0 | 0.06 Output | 7.23e-05 | 7.23e-05 | 7.23e-05 | 0.0 | 0.00 Modify | 0.087614 | 0.087614 | 0.087614 | 0.0 | 0.19 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243590.0 ave 243590 max 243590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243590 Ave neighs/atom = 121.79500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.555694646674, Press = -0.975034186670221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8398.126 -8398.126 -8479.3376 -8479.3376 314.297 314.297 23583.704 23583.704 -3488.4857 -3488.4857 61000 -8400.9343 -8400.9343 -8482.1991 -8482.1991 314.50311 314.50311 23545.173 23545.173 -1493.2709 -1493.2709 Loop time of 44.0144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.226 hours/ns, 22.720 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.086345 | 0.086345 | 0.086345 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243370.0 ave 243370 max 243370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243370 Ave neighs/atom = 121.68500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.557772908257, Press = -0.541630582095188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8400.9343 -8400.9343 -8482.1991 -8482.1991 314.50311 314.50311 23545.173 23545.173 -1493.2709 -1493.2709 62000 -8395.6637 -8395.6637 -8480.9064 -8480.9064 329.89794 329.89794 23540.523 23540.523 -750.8053 -750.8053 Loop time of 43.727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.976 ns/day, 12.146 hours/ns, 22.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.605 | 43.605 | 43.605 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.086785 | 0.086785 | 0.086785 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244066.0 ave 244066 max 244066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244066 Ave neighs/atom = 122.03300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.606960235773, Press = -0.375666082949954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8395.6637 -8395.6637 -8480.9064 -8480.9064 329.89794 329.89794 23540.523 23540.523 -750.8053 -750.8053 63000 -8401.4813 -8401.4813 -8481.3513 -8481.3513 309.10538 309.10538 23512.55 23512.55 1157.1801 1157.1801 Loop time of 43.5744 on 1 procs for 1000 steps with 2000 atoms Performance: 1.983 ns/day, 12.104 hours/ns, 22.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.454 | 43.454 | 43.454 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024617 | 0.024617 | 0.024617 | 0.0 | 0.06 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.08573 | 0.08573 | 0.08573 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244264.0 ave 244264 max 244264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244264 Ave neighs/atom = 122.13200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.619574034911, Press = -0.0660280826173185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8401.4813 -8401.4813 -8481.3513 -8481.3513 309.10538 309.10538 23512.55 23512.55 1157.1801 1157.1801 64000 -8398.1124 -8398.1124 -8480.5529 -8480.5529 319.0531 319.0531 23506.448 23506.448 1789.8571 1789.8571 Loop time of 43.9978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.876 | 43.876 | 43.876 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.086324 | 0.086324 | 0.086324 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244810.0 ave 244810 max 244810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244810 Ave neighs/atom = 122.40500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.627738409831, Press = -0.49643035707167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8398.1124 -8398.1124 -8480.5529 -8480.5529 319.0531 319.0531 23506.448 23506.448 1789.8571 1789.8571 65000 -8401.786 -8401.786 -8482.7489 -8482.7489 313.33465 313.33465 23494.959 23494.959 2071.6761 2071.6761 Loop time of 43.7093 on 1 procs for 1000 steps with 2000 atoms Performance: 1.977 ns/day, 12.141 hours/ns, 22.878 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.588 | 43.588 | 43.588 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024441 | 0.024441 | 0.024441 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.086072 | 0.086072 | 0.086072 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245006.0 ave 245006 max 245006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245006 Ave neighs/atom = 122.50300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.590253773206, Press = 0.0753306147782927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8401.786 -8401.786 -8482.7489 -8482.7489 313.33465 313.33465 23494.959 23494.959 2071.6761 2071.6761 66000 -8401.4904 -8401.4904 -8483.5246 -8483.5246 317.48058 317.48058 23494.657 23494.657 1959.3325 1959.3325 Loop time of 43.1262 on 1 procs for 1000 steps with 2000 atoms Performance: 2.003 ns/day, 11.979 hours/ns, 23.188 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.007 | 43.007 | 43.007 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 0.06 Output | 2.12e-05 | 2.12e-05 | 2.12e-05 | 0.0 | 0.00 Modify | 0.084835 | 0.084835 | 0.084835 | 0.0 | 0.20 Other | | 0.0102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244932.0 ave 244932 max 244932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244932 Ave neighs/atom = 122.46600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.575463364293, Press = -0.114017112338187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8401.4904 -8401.4904 -8483.5246 -8483.5246 317.48058 317.48058 23494.657 23494.657 1959.3325 1959.3325 67000 -8397.3552 -8397.3552 -8478.6587 -8478.6587 314.65281 314.65281 23501.407 23501.407 3043.1869 3043.1869 Loop time of 44.3133 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.309 hours/ns, 22.567 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.191 | 44.191 | 44.191 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.086696 | 0.086696 | 0.086696 | 0.0 | 0.20 Other | | 0.0105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244916.0 ave 244916 max 244916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244916 Ave neighs/atom = 122.45800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.541197125354, Press = -0.857960918777966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8397.3552 -8397.3552 -8478.6587 -8478.6587 314.65281 314.65281 23501.407 23501.407 3043.1869 3043.1869 68000 -8401.929 -8401.929 -8481.936 -8481.936 309.63513 309.63513 23457.683 23457.683 5286.3223 5286.3223 Loop time of 44.2769 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.585 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.155 | 44.155 | 44.155 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 0.06 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.086872 | 0.086872 | 0.086872 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244856.0 ave 244856 max 244856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244856 Ave neighs/atom = 122.42800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.51744159656, Press = -1.08520937016902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8401.929 -8401.929 -8481.936 -8481.936 309.63513 309.63513 23457.683 23457.683 5286.3223 5286.3223 69000 -8403.3347 -8403.3347 -8482.5508 -8482.5508 306.57434 306.57434 23496.032 23496.032 2172.2568 2172.2568 Loop time of 44.5151 on 1 procs for 1000 steps with 2000 atoms Performance: 1.941 ns/day, 12.365 hours/ns, 22.464 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.393 | 44.393 | 44.393 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.086856 | 0.086856 | 0.086856 | 0.0 | 0.20 Other | | 0.0106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245786.0 ave 245786 max 245786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245786 Ave neighs/atom = 122.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.518506470729, Press = -0.585656001791445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8403.3347 -8403.3347 -8482.5508 -8482.5508 306.57434 306.57434 23496.032 23496.032 2172.2568 2172.2568 70000 -8399.5817 -8399.5817 -8479.4334 -8479.4334 309.03431 309.03431 23519.96 23519.96 1042.8284 1042.8284 Loop time of 43.4362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.989 ns/day, 12.066 hours/ns, 23.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.316 | 43.316 | 43.316 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.08568 | 0.08568 | 0.08568 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245026.0 ave 245026 max 245026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245026 Ave neighs/atom = 122.51300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.469572761027, Press = -0.145416514530855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8399.5817 -8399.5817 -8479.4334 -8479.4334 309.03431 309.03431 23519.96 23519.96 1042.8284 1042.8284 71000 -8404.5554 -8404.5554 -8483.0136 -8483.0136 303.64135 303.64135 23501.29 23501.29 1336.5159 1336.5159 Loop time of 44.1805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.272 hours/ns, 22.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.059 | 44.059 | 44.059 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024623 | 0.024623 | 0.024623 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.08689 | 0.08689 | 0.08689 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244712.0 ave 244712 max 244712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244712 Ave neighs/atom = 122.35600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.437418597595, Press = -0.112934617220218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8404.5554 -8404.5554 -8483.0136 -8483.0136 303.64135 303.64135 23501.29 23501.29 1336.5159 1336.5159 72000 -8401.3052 -8401.3052 -8481.6762 -8481.6762 311.04414 311.04414 23501.565 23501.565 1927.2192 1927.2192 Loop time of 43.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.204 hours/ns, 22.760 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.815 | 43.815 | 43.815 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 0.06 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.085723 | 0.085723 | 0.085723 | 0.0 | 0.20 Other | | 0.01032 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148.00 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245026.0 ave 245026 max 245026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245026 Ave neighs/atom = 122.51300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.421055666235, Press = 0.615473884686923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8401.3052 -8401.3052 -8481.6762 -8481.6762 311.04414 311.04414 23501.565 23501.565 1927.2192 1927.2192 73000 -8400.3832 -8400.3832 -8480.5395 -8480.5395 310.21317 310.21317 23501.829 23501.829 2100.8048 2100.8048 Loop time of 43.4341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.989 ns/day, 12.065 hours/ns, 23.023 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.314 | 43.314 | 43.314 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 0.06 Output | 2.07e-05 | 2.07e-05 | 2.07e-05 | 0.0 | 0.00 Modify | 0.085697 | 0.085697 | 0.085697 | 0.0 | 0.20 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149.00 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244894.0 ave 244894 max 244894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244894 Ave neighs/atom = 122.44700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.413399440135, Press = 1.17734181482253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8400.3832 -8400.3832 -8480.5395 -8480.5395 310.21317 310.21317 23501.829 23501.829 2100.8048 2100.8048 74000 -8400.3382 -8400.3382 -8481.8583 -8481.8583 315.49107 315.49107 23511.542 23511.542 994.82179 994.82179 Loop time of 43.7781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.974 ns/day, 12.161 hours/ns, 22.842 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.657 | 43.657 | 43.657 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 0.06 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.08589 | 0.08589 | 0.08589 | 0.0 | 0.20 Other | | 0.01032 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244942.0 ave 244942 max 244942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244942 Ave neighs/atom = 122.47100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.425297945173, Press = 0.551975973577624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8400.3382 -8400.3382 -8481.8583 -8481.8583 315.49107 315.49107 23511.542 23511.542 994.82179 994.82179 75000 -8398.8609 -8398.8609 -8480.9721 -8480.9721 317.77912 317.77912 23529.687 23529.687 -47.979617 -47.979617 Loop time of 43.3336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.213 | 43.213 | 43.213 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024512 | 0.024512 | 0.024512 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.085707 | 0.085707 | 0.085707 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244522.0 ave 244522 max 244522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244522 Ave neighs/atom = 122.26100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.422750682686, Press = -0.13302635901773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8398.8609 -8398.8609 -8480.9721 -8480.9721 317.77912 317.77912 23529.687 23529.687 -47.979617 -47.979617 76000 -8398.5673 -8398.5673 -8481.3454 -8481.3454 320.35981 320.35981 23524.365 23524.365 306.36313 306.36313 Loop time of 43.2529 on 1 procs for 1000 steps with 2000 atoms Performance: 1.998 ns/day, 12.015 hours/ns, 23.120 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.132 | 43.132 | 43.132 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024412 | 0.024412 | 0.024412 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.085811 | 0.085811 | 0.085811 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244476.0 ave 244476 max 244476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244476 Ave neighs/atom = 122.23800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.442597216263, Press = -0.20326835305266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8398.5673 -8398.5673 -8481.3454 -8481.3454 320.35981 320.35981 23524.365 23524.365 306.36313 306.36313 77000 -8399.6291 -8399.6291 -8481.0201 -8481.0201 314.99157 314.99157 23526.876 23526.876 204.24808 204.24808 Loop time of 44.2894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.579 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.167 | 44.167 | 44.167 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024911 | 0.024911 | 0.024911 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087273 | 0.087273 | 0.087273 | 0.0 | 0.20 Other | | 0.01055 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244506.0 ave 244506 max 244506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244506 Ave neighs/atom = 122.25300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.439290615505, Press = -0.457966669555183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8399.6291 -8399.6291 -8481.0201 -8481.0201 314.99157 314.99157 23526.876 23526.876 204.24808 204.24808 78000 -8402.2291 -8402.2291 -8482.1726 -8482.1726 309.38977 309.38977 23500.335 23500.335 1759.9848 1759.9848 Loop time of 43.8249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.174 hours/ns, 22.818 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.704 | 43.704 | 43.704 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 0.06 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.085574 | 0.085574 | 0.085574 | 0.0 | 0.20 Other | | 0.01042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244506.0 ave 244506 max 244506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244506 Ave neighs/atom = 122.25300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.462089102346, Press = -0.845012588245053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8402.2291 -8402.2291 -8482.1726 -8482.1726 309.38977 309.38977 23500.335 23500.335 1759.9848 1759.9848 79000 -8397.3493 -8397.3493 -8480.6256 -8480.6256 322.28773 322.28773 23530.309 23530.309 -65.758974 -65.758974 Loop time of 44.2331 on 1 procs for 1000 steps with 2000 atoms Performance: 1.953 ns/day, 12.287 hours/ns, 22.607 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.111 | 44.111 | 44.111 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.086809 | 0.086809 | 0.086809 | 0.0 | 0.20 Other | | 0.0104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245016.0 ave 245016 max 245016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245016 Ave neighs/atom = 122.50800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.472519435307, Press = -1.39625274853417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8397.3493 -8397.3493 -8480.6256 -8480.6256 322.28773 322.28773 23530.309 23530.309 -65.758974 -65.758974 80000 -8403.0328 -8403.0328 -8482.5042 -8482.5042 307.56242 307.56242 23528.706 23528.706 -206.08736 -206.08736 Loop time of 43.823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.972 ns/day, 12.173 hours/ns, 22.819 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.702 | 43.702 | 43.702 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024675 | 0.024675 | 0.024675 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.085792 | 0.085792 | 0.085792 | 0.0 | 0.20 Other | | 0.01043 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244554.0 ave 244554 max 244554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244554 Ave neighs/atom = 122.27700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.481943615143, Press = -0.944816575974559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8403.0328 -8403.0328 -8482.5042 -8482.5042 307.56242 307.56242 23528.706 23528.706 -206.08736 -206.08736 81000 -8398.8882 -8398.8882 -8481.2456 -8481.2456 318.73156 318.73156 23523.009 23523.009 414.40913 414.40913 Loop time of 43.786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.163 hours/ns, 22.838 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.665 | 43.665 | 43.665 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02453 | 0.02453 | 0.02453 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.086161 | 0.086161 | 0.086161 | 0.0 | 0.20 Other | | 0.01021 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244434.0 ave 244434 max 244434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244434 Ave neighs/atom = 122.21700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.456858595886, Press = -0.999863230490283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8398.8882 -8398.8882 -8481.2456 -8481.2456 318.73156 318.73156 23523.009 23523.009 414.40913 414.40913 82000 -8402.7681 -8402.7681 -8481.904 -8481.904 306.26397 306.26397 23531.354 23531.354 -439.37054 -439.37054 Loop time of 43.7751 on 1 procs for 1000 steps with 2000 atoms Performance: 1.974 ns/day, 12.160 hours/ns, 22.844 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.654 | 43.654 | 43.654 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024501 | 0.024501 | 0.024501 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086047 | 0.086047 | 0.086047 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153.00 ave 4153 max 4153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244454.0 ave 244454 max 244454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244454 Ave neighs/atom = 122.22700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.423868159216, Press = -2.07147906542065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8402.7681 -8402.7681 -8481.904 -8481.904 306.26397 306.26397 23531.354 23531.354 -439.37054 -439.37054 83000 -8400.1866 -8400.1866 -8482.4608 -8482.4608 318.40958 318.40958 23538.574 23538.574 -964.56714 -964.56714 Loop time of 44.3359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.316 hours/ns, 22.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.214 | 44.214 | 44.214 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 0.06 Output | 5.7e-05 | 5.7e-05 | 5.7e-05 | 0.0 | 0.00 Modify | 0.086724 | 0.086724 | 0.086724 | 0.0 | 0.20 Other | | 0.01045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244424.0 ave 244424 max 244424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244424 Ave neighs/atom = 122.21200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.428367486549, Press = -1.38301922545269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8400.1866 -8400.1866 -8482.4608 -8482.4608 318.40958 318.40958 23538.574 23538.574 -964.56714 -964.56714 84000 -8403.2098 -8403.2098 -8481.4602 -8481.4602 302.83702 302.83702 23531.41 23531.41 -432.48136 -432.48136 Loop time of 43.5339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.985 ns/day, 12.093 hours/ns, 22.971 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.413 | 43.413 | 43.413 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 0.06 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.085998 | 0.085998 | 0.085998 | 0.0 | 0.20 Other | | 0.01028 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244354.0 ave 244354 max 244354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244354 Ave neighs/atom = 122.17700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.431985688526, Press = -1.04442489574669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8403.2098 -8403.2098 -8481.4602 -8481.4602 302.83702 302.83702 23531.41 23531.41 -432.48136 -432.48136 85000 -8399.7055 -8399.7055 -8480.7247 -8480.7247 313.55265 313.55265 23535.139 23535.139 -407.77876 -407.77876 Loop time of 44.2787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.300 hours/ns, 22.584 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.156 | 44.156 | 44.156 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 0.06 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.08695 | 0.08695 | 0.08695 | 0.0 | 0.20 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244398.0 ave 244398 max 244398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244398 Ave neighs/atom = 122.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.407635703391, Press = -0.612916164721242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8399.7055 -8399.7055 -8480.7247 -8480.7247 313.55265 313.55265 23535.139 23535.139 -407.77876 -407.77876 86000 -8404.9022 -8404.9022 -8485.0144 -8485.0144 310.04232 310.04232 23537.222 23537.222 -1791.6922 -1791.6922 Loop time of 44.1017 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.98 | 43.98 | 43.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024751 | 0.024751 | 0.024751 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.086668 | 0.086668 | 0.086668 | 0.0 | 0.20 Other | | 0.01045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244370.0 ave 244370 max 244370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244370 Ave neighs/atom = 122.18500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.388587664734, Press = -0.543616361305374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8404.9022 -8404.9022 -8485.0144 -8485.0144 310.04232 310.04232 23537.222 23537.222 -1791.6922 -1791.6922 87000 -8398.9131 -8398.9131 -8480.0555 -8480.0555 314.0296 314.0296 23564.354 23564.354 -2434.5967 -2434.5967 Loop time of 43.7041 on 1 procs for 1000 steps with 2000 atoms Performance: 1.977 ns/day, 12.140 hours/ns, 22.881 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.583 | 43.583 | 43.583 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024719 | 0.024719 | 0.024719 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.086211 | 0.086211 | 0.086211 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244052.0 ave 244052 max 244052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244052 Ave neighs/atom = 122.02600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.364912191834, Press = -0.880997814254699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8398.9131 -8398.9131 -8480.0555 -8480.0555 314.0296 314.0296 23564.354 23564.354 -2434.5967 -2434.5967 88000 -8403.3808 -8403.3808 -8482.0726 -8482.0726 304.54561 304.54561 23562.078 23562.078 -2864.6995 -2864.6995 Loop time of 43.7998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.167 hours/ns, 22.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.679 | 43.679 | 43.679 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02467 | 0.02467 | 0.02467 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.086252 | 0.086252 | 0.086252 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243896.0 ave 243896 max 243896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243896 Ave neighs/atom = 121.94800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.329319972408, Press = -1.09734882453595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8403.3808 -8403.3808 -8482.0726 -8482.0726 304.54561 304.54561 23562.078 23562.078 -2864.6995 -2864.6995 89000 -8399.4284 -8399.4284 -8480.597 -8480.597 314.13099 314.13099 23568.432 23568.432 -2757.3177 -2757.3177 Loop time of 43.5954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.982 ns/day, 12.110 hours/ns, 22.938 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.475 | 43.475 | 43.475 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085771 | 0.085771 | 0.085771 | 0.0 | 0.20 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243946.0 ave 243946 max 243946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243946 Ave neighs/atom = 121.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.328338130573, Press = -0.882247074724318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8399.4284 -8399.4284 -8480.597 -8480.597 314.13099 314.13099 23568.432 23568.432 -2757.3177 -2757.3177 90000 -8401.804 -8401.804 -8482.6451 -8482.6451 312.86346 312.86346 23545.807 23545.807 -1646.3427 -1646.3427 Loop time of 43.7639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.974 ns/day, 12.157 hours/ns, 22.850 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.643 | 43.643 | 43.643 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.085997 | 0.085997 | 0.085997 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243610.0 ave 243610 max 243610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243610 Ave neighs/atom = 121.80500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.339921190157, Press = -0.957705001381275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8401.804 -8401.804 -8482.6451 -8482.6451 312.86346 312.86346 23545.807 23545.807 -1646.3427 -1646.3427 91000 -8397.6601 -8397.6601 -8479.7556 -8479.7556 317.71789 317.71789 23548.276 23548.276 -1146.2769 -1146.2769 Loop time of 44.3688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.325 hours/ns, 22.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.247 | 44.247 | 44.247 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024677 | 0.024677 | 0.024677 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.086875 | 0.086875 | 0.086875 | 0.0 | 0.20 Other | | 0.01038 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244090.0 ave 244090 max 244090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244090 Ave neighs/atom = 122.04500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.360673134547, Press = -0.781267329751887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8397.6601 -8397.6601 -8479.7556 -8479.7556 317.71789 317.71789 23548.276 23548.276 -1146.2769 -1146.2769 92000 -8400.8289 -8400.8289 -8482.1885 -8482.1885 314.87 314.87 23520.946 23520.946 266.33594 266.33594 Loop time of 44.2927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.304 hours/ns, 22.577 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.171 | 44.171 | 44.171 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024754 | 0.024754 | 0.024754 | 0.0 | 0.06 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.08662 | 0.08662 | 0.08662 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244134.0 ave 244134 max 244134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244134 Ave neighs/atom = 122.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.358937493876, Press = -0.471769423557229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8400.8289 -8400.8289 -8482.1885 -8482.1885 314.87 314.87 23520.946 23520.946 266.33594 266.33594 93000 -8399.5885 -8399.5885 -8480.8587 -8480.8587 314.5238 314.5238 23513.842 23513.842 1063.6439 1063.6439 Loop time of 44.3471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.948 ns/day, 12.319 hours/ns, 22.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.225 | 44.225 | 44.225 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.086695 | 0.086695 | 0.086695 | 0.0 | 0.20 Other | | 0.0105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244588.0 ave 244588 max 244588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244588 Ave neighs/atom = 122.29400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.335984307197, Press = -0.545398127853012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8399.5885 -8399.5885 -8480.8587 -8480.8587 314.5238 314.5238 23513.842 23513.842 1063.6439 1063.6439 94000 -8401.2316 -8401.2316 -8481.2495 -8481.2495 309.67769 309.67769 23473.02 23473.02 4147.253 4147.253 Loop time of 44.2598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.952 ns/day, 12.294 hours/ns, 22.594 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.134 | 44.134 | 44.134 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024624 | 0.024624 | 0.024624 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.091154 | 0.091154 | 0.091154 | 0.0 | 0.21 Other | | 0.01047 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244734.0 ave 244734 max 244734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244734 Ave neighs/atom = 122.36700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.329698105677, Press = -1.35215872911831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8401.2316 -8401.2316 -8481.2495 -8481.2495 309.67769 309.67769 23473.02 23473.02 4147.253 4147.253 95000 -8396.6287 -8396.6287 -8481.8376 -8481.8376 329.76734 329.76734 23517.801 23517.801 862.90709 862.90709 Loop time of 44.3729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.326 hours/ns, 22.536 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.251 | 44.251 | 44.251 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086637 | 0.086637 | 0.086637 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245370.0 ave 245370 max 245370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245370 Ave neighs/atom = 122.68500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.366608271589, Press = -1.06094175328898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8396.6287 -8396.6287 -8481.8376 -8481.8376 329.76734 329.76734 23517.801 23517.801 862.90709 862.90709 96000 -8401.0269 -8401.0269 -8482.9634 -8482.9634 317.10262 317.10262 23525.044 23525.044 -236.96337 -236.96337 Loop time of 44.1618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.267 hours/ns, 22.644 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.04 | 44.04 | 44.04 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024757 | 0.024757 | 0.024757 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.086307 | 0.086307 | 0.086307 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244694.0 ave 244694 max 244694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244694 Ave neighs/atom = 122.34700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.371500860997, Press = -0.408148780512223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8401.0269 -8401.0269 -8482.9634 -8482.9634 317.10262 317.10262 23525.044 23525.044 -236.96337 -236.96337 97000 -8405.2553 -8405.2553 -8484.4827 -8484.4827 306.6182 306.6182 23522.868 23522.868 -511.03338 -511.03338 Loop time of 43.8729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.187 hours/ns, 22.793 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.751 | 43.751 | 43.751 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.086362 | 0.086362 | 0.086362 | 0.0 | 0.20 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149.00 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244500.0 ave 244500 max 244500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244500 Ave neighs/atom = 122.25000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.352942353789, Press = -0.510459178313569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8405.2553 -8405.2553 -8484.4827 -8484.4827 306.6182 306.6182 23522.868 23522.868 -511.03338 -511.03338 98000 -8400.2814 -8400.2814 -8479.6592 -8479.6592 307.20014 307.20014 23539.076 23539.076 -166.52285 -166.52285 Loop time of 43.3416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.039 hours/ns, 23.073 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.222 | 43.222 | 43.222 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.085225 | 0.085225 | 0.085225 | 0.0 | 0.20 Other | | 0.01038 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244582.0 ave 244582 max 244582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244582 Ave neighs/atom = 122.29100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.336523177395, Press = -0.798726908015079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8400.2814 -8400.2814 -8479.6592 -8479.6592 307.20014 307.20014 23539.076 23539.076 -166.52285 -166.52285 99000 -8404.0522 -8404.0522 -8482.5429 -8482.5429 303.76711 303.76711 23544.874 23544.874 -1703.1291 -1703.1291 Loop time of 43.8262 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.174 hours/ns, 22.817 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.705 | 43.705 | 43.705 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024584 | 0.024584 | 0.024584 | 0.0 | 0.06 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.085948 | 0.085948 | 0.085948 | 0.0 | 0.20 Other | | 0.01045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149.00 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244446.0 ave 244446 max 244446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244446 Ave neighs/atom = 122.22300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.293284231678, Press = -1.28089927279202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8404.0522 -8404.0522 -8482.5429 -8482.5429 303.76711 303.76711 23544.874 23544.874 -1703.1291 -1703.1291 100000 -8401.6993 -8401.6993 -8481.8595 -8481.8595 310.22849 310.22849 23547.524 23547.524 -1680.6547 -1680.6547 Loop time of 43.582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.982 ns/day, 12.106 hours/ns, 22.945 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.461 | 43.461 | 43.461 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024435 | 0.024435 | 0.024435 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.085868 | 0.085868 | 0.085868 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244012.0 ave 244012 max 244012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244012 Ave neighs/atom = 122.00600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.292748473844, Press = -0.990677539162303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8401.6993 -8401.6993 -8481.8595 -8481.8595 310.22849 310.22849 23547.524 23547.524 -1680.6547 -1680.6547 101000 -8400.55 -8400.55 -8480.6973 -8480.6973 310.17833 310.17833 23549.202 23549.202 -1304.1396 -1304.1396 Loop time of 42.7641 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.879 hours/ns, 23.384 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.645 | 42.645 | 42.645 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 0.06 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.084614 | 0.084614 | 0.084614 | 0.0 | 0.20 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244116.0 ave 244116 max 244116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244116 Ave neighs/atom = 122.05800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.264733056016, Press = -0.354970980487708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8400.55 -8400.55 -8480.6973 -8480.6973 310.17833 310.17833 23549.202 23549.202 -1304.1396 -1304.1396 102000 -8402.9495 -8402.9495 -8483.1429 -8483.1429 310.35687 310.35687 23547.915 23547.915 -1905.3315 -1905.3315 Loop time of 44.3275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.313 hours/ns, 22.559 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.206 | 44.206 | 44.206 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.086092 | 0.086092 | 0.086092 | 0.0 | 0.19 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244114.0 ave 244114 max 244114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244114 Ave neighs/atom = 122.05700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.249471366949, Press = -0.38705014543011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8402.9495 -8402.9495 -8483.1429 -8483.1429 310.35687 310.35687 23547.915 23547.915 -1905.3315 -1905.3315 103000 -8398.0682 -8398.0682 -8480.3448 -8480.3448 318.41923 318.41923 23559.988 23559.988 -2016.0361 -2016.0361 Loop time of 58.9985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.464 ns/day, 16.388 hours/ns, 16.950 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.865 | 58.865 | 58.865 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026615 | 0.026615 | 0.026615 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.089919 | 0.089919 | 0.089919 | 0.0 | 0.15 Other | | 0.01717 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152.00 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244054.0 ave 244054 max 244054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244054 Ave neighs/atom = 122.02700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23528.578909638 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0