# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.851000025868416*${_u_distance} variable latticeconst_converted equal 2.851000025868416*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100002586842 Lattice spacing in x,y,z = 2.8510000 2.8510000 2.8510000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510000 28.510000 28.510000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_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 23173.5016817912 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.5016817912*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.5016817912 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.0847 -8499.0847 -8579.9999 -8579.9999 313.15 313.15 23173.502 23173.502 3729.5625 3729.5625 1000 -8412.6757 -8412.6757 -8493.1649 -8493.1649 311.50155 311.50155 23369.527 23369.527 2061.275 2061.275 Loop time of 28.8703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.993 ns/day, 8.020 hours/ns, 34.638 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.713 | 28.713 | 28.713 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044926 | 0.044926 | 0.044926 | 0.0 | 0.16 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.10142 | 0.10142 | 0.10142 | 0.0 | 0.35 Other | | 0.01044 | | | 0.04 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8412.6757 -8412.6757 -8493.1649 -8493.1649 311.50155 311.50155 23369.527 23369.527 2061.275 2061.275 2000 -8414.4401 -8414.4401 -8495.5994 -8495.5994 314.09493 314.09493 23396.328 23396.328 100.94111 100.94111 Loop time of 31.8007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.834 hours/ns, 31.446 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.637 | 31.637 | 31.637 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045313 | 0.045313 | 0.045313 | 0.0 | 0.14 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.34 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230.0 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8414.4401 -8414.4401 -8495.5994 -8495.5994 314.09493 314.09493 23396.328 23396.328 100.94111 100.94111 3000 -8414.4962 -8414.4962 -8494.3671 -8494.3671 309.10864 309.10864 23412.039 23412.039 -1206.9894 -1206.9894 Loop time of 31.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.618 hours/ns, 32.233 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.842 | 30.842 | 30.842 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045776 | 0.045776 | 0.045776 | 0.0 | 0.15 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.40 Other | | 0.01048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8414.4962 -8414.4962 -8494.3671 -8494.3671 309.10864 309.10864 23412.039 23412.039 -1206.9894 -1206.9894 4000 -8412.7934 -8412.7934 -8494.3769 -8494.3769 315.73679 315.73679 23410.89 23410.89 -918.58979 -918.58979 Loop time of 31.7698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.825 hours/ns, 31.476 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.626 | 31.626 | 31.626 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025143 | 0.025143 | 0.025143 | 0.0 | 0.08 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.34 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212.0 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8412.7934 -8412.7934 -8494.3769 -8494.3769 315.73679 315.73679 23410.89 23410.89 -918.58979 -918.58979 5000 -8415.3081 -8415.3081 -8495.3632 -8495.3632 309.82154 309.82154 23383.652 23383.652 756.32269 756.32269 Loop time of 31.1747 on 1 procs for 1000 steps with 2000 atoms Performance: 2.771 ns/day, 8.660 hours/ns, 32.077 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.99 | 30.99 | 30.99 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 0.15 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 0.41 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.139536876229, Press = 1522.65086025468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8415.3081 -8415.3081 -8495.3632 -8495.3632 309.82154 309.82154 23383.652 23383.652 756.32269 756.32269 6000 -8413.2609 -8413.2609 -8495.4713 -8495.4713 318.16289 318.16289 23361.654 23361.654 2534.5266 2534.5266 Loop time of 32.5162 on 1 procs for 1000 steps with 2000 atoms Performance: 2.657 ns/day, 9.032 hours/ns, 30.754 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.349 | 32.349 | 32.349 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.12997 | 0.12997 | 0.12997 | 0.0 | 0.40 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128252.0 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.27045735255, Press = 112.991543639992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8413.2609 -8413.2609 -8495.4713 -8495.4713 318.16289 318.16289 23361.654 23361.654 2534.5266 2534.5266 7000 -8415.8968 -8415.8968 -8494.8899 -8494.8899 305.71136 305.71136 23344.003 23344.003 3703.8885 3703.8885 Loop time of 30.6932 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.526 hours/ns, 32.581 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.55 | 30.55 | 30.55 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045579 | 0.045579 | 0.045579 | 0.0 | 0.15 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.086879 | 0.086879 | 0.086879 | 0.0 | 0.28 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128258.0 ave 128258 max 128258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128258 Ave neighs/atom = 64.129000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212279463943, Press = 29.4933300635663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8415.8968 -8415.8968 -8494.8899 -8494.8899 305.71136 305.71136 23344.003 23344.003 3703.8885 3703.8885 8000 -8409.6301 -8409.6301 -8491.1551 -8491.1551 315.51023 315.51023 23383.844 23383.844 1466.0148 1466.0148 Loop time of 31.627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.619 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.46 | 31.46 | 31.46 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12761 | 0.12761 | 0.12761 | 0.0 | 0.40 Other | | 0.01386 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128256.0 ave 128256 max 128256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128256 Ave neighs/atom = 64.128000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.841383797812, Press = 10.0847765882715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8409.6301 -8409.6301 -8491.1551 -8491.1551 315.51023 315.51023 23383.844 23383.844 1466.0148 1466.0148 9000 -8415.5697 -8415.5697 -8494.9274 -8494.9274 307.12263 307.12263 23394.514 23394.514 63.881287 63.881287 Loop time of 31.9672 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.282 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.806 | 31.806 | 31.806 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 0.08 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.39 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128358.0 ave 128358 max 128358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128358 Ave neighs/atom = 64.179000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.910838723778, Press = 8.86680707186071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8415.5697 -8415.5697 -8494.9274 -8494.9274 307.12263 307.12263 23394.514 23394.514 63.881287 63.881287 10000 -8411.0107 -8411.0107 -8493.5214 -8493.5214 319.32492 319.32492 23419.867 23419.867 -1350.2012 -1350.2012 Loop time of 32.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.631 ns/day, 9.121 hours/ns, 30.454 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.682 | 32.682 | 32.682 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025174 | 0.025174 | 0.025174 | 0.0 | 0.08 Output | 2.08e-05 | 2.08e-05 | 2.08e-05 | 0.0 | 0.00 Modify | 0.098799 | 0.098799 | 0.098799 | 0.0 | 0.30 Other | | 0.03052 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228.0 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.13049968721, Press = 10.4279213568033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8411.0107 -8411.0107 -8493.5214 -8493.5214 319.32492 319.32492 23419.867 23419.867 -1350.2012 -1350.2012 11000 -8416.4922 -8416.4922 -8497.5884 -8497.5884 313.85092 313.85092 23422.23 23422.23 -2280.5036 -2280.5036 Loop time of 30.3091 on 1 procs for 1000 steps with 2000 atoms Performance: 2.851 ns/day, 8.419 hours/ns, 32.993 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.187 | 30.187 | 30.187 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.085796 | 0.085796 | 0.085796 | 0.0 | 0.28 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128266.0 ave 128266 max 128266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128266 Ave neighs/atom = 64.133000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.120110051386, Press = 17.3569146093681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8416.4922 -8416.4922 -8497.5884 -8497.5884 313.85092 313.85092 23422.23 23422.23 -2280.5036 -2280.5036 12000 -8412.3555 -8412.3555 -8495.556 -8495.556 321.99449 321.99449 23395.57 23395.57 113.03145 113.03145 Loop time of 28.5669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.024 ns/day, 7.935 hours/ns, 35.006 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.446 | 28.446 | 28.446 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024945 | 0.024945 | 0.024945 | 0.0 | 0.09 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.0853 | 0.0853 | 0.0853 | 0.0 | 0.30 Other | | 0.01039 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216.0 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.217582111183, Press = 31.4234311965039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8412.3555 -8412.3555 -8495.556 -8495.556 321.99449 321.99449 23395.57 23395.57 113.03145 113.03145 13000 -8413.456 -8413.456 -8493.8622 -8493.8622 311.18063 311.18063 23367.771 23367.771 2183.6768 2183.6768 Loop time of 28.6902 on 1 procs for 1000 steps with 2000 atoms Performance: 3.011 ns/day, 7.969 hours/ns, 34.855 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.548 | 28.548 | 28.548 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10612 | 0.10612 | 0.10612 | 0.0 | 0.37 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216.0 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.218513420916, Press = 15.5342356077156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8413.456 -8413.456 -8493.8622 -8493.8622 311.18063 311.18063 23367.771 23367.771 2183.6768 2183.6768 14000 -8415.6923 -8415.6923 -8496.7774 -8496.7774 313.80754 313.80754 23374.401 23374.401 1362.8872 1362.8872 Loop time of 29.0025 on 1 procs for 1000 steps with 2000 atoms Performance: 2.979 ns/day, 8.056 hours/ns, 34.480 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.861 | 28.861 | 28.861 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.37 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.349971631414, Press = 5.57445457454928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8415.6923 -8415.6923 -8496.7774 -8496.7774 313.80754 313.80754 23374.401 23374.401 1362.8872 1362.8872 15000 -8410.1686 -8410.1686 -8491.9885 -8491.9885 316.65172 316.65172 23402.008 23402.008 80.11463 80.11463 Loop time of 27.8445 on 1 procs for 1000 steps with 2000 atoms Performance: 3.103 ns/day, 7.735 hours/ns, 35.914 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.703 | 27.703 | 27.703 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026193 | 0.026193 | 0.026193 | 0.0 | 0.09 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.38 Other | | 0.01058 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128246.0 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.275540855326, Press = 2.9160315462016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8410.1686 -8410.1686 -8491.9885 -8491.9885 316.65172 316.65172 23402.008 23402.008 80.11463 80.11463 16000 -8415.1962 -8415.1962 -8496.5894 -8496.5894 315.00014 315.00014 23429.047 23429.047 -2495.7385 -2495.7385 Loop time of 29.5564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.923 ns/day, 8.210 hours/ns, 33.834 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.404 | 29.404 | 29.404 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.39 Other | | 0.01063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.368932228238, Press = 1.00609405082858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8415.1962 -8415.1962 -8496.5894 -8496.5894 315.00014 315.00014 23429.047 23429.047 -2495.7385 -2495.7385 17000 -8412.1502 -8412.1502 -8494.3171 -8494.3171 317.99447 317.99447 23469.495 23469.495 -5025.0054 -5025.0054 Loop time of 28.6446 on 1 procs for 1000 steps with 2000 atoms Performance: 3.016 ns/day, 7.957 hours/ns, 34.911 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.503 | 28.503 | 28.503 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 0.09 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.08567 | 0.08567 | 0.08567 | 0.0 | 0.30 Other | | 0.03054 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128192.0 ave 128192 max 128192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128192 Ave neighs/atom = 64.096000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.432512142437, Press = 6.74638663788098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8412.1502 -8412.1502 -8494.3171 -8494.3171 317.99447 317.99447 23469.495 23469.495 -5025.0054 -5025.0054 18000 -8413.5932 -8413.5932 -8496.1271 -8496.1271 319.41471 319.41471 23425.283 23425.283 -2109.2808 -2109.2808 Loop time of 29.4126 on 1 procs for 1000 steps with 2000 atoms Performance: 2.938 ns/day, 8.170 hours/ns, 33.999 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.291 | 29.291 | 29.291 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 0.09 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.085469 | 0.085469 | 0.085469 | 0.0 | 0.29 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128174.0 ave 128174 max 128174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128174 Ave neighs/atom = 64.087000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.227742014061, Press = 10.4240007069148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8413.5932 -8413.5932 -8496.1271 -8496.1271 319.41471 319.41471 23425.283 23425.283 -2109.2808 -2109.2808 19000 -8418.6265 -8418.6265 -8497.6317 -8497.6317 305.7584 305.7584 23382.582 23382.582 578.18144 578.18144 Loop time of 28.9094 on 1 procs for 1000 steps with 2000 atoms Performance: 2.989 ns/day, 8.030 hours/ns, 34.591 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.768 | 28.768 | 28.768 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.37 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212.0 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.044090210496, Press = 9.49258998704583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8418.6265 -8418.6265 -8497.6317 -8497.6317 305.7584 305.7584 23382.582 23382.582 578.18144 578.18144 20000 -8415.2618 -8415.2618 -8495.9229 -8495.9229 312.16703 312.16703 23364.57 23364.57 2326.7255 2326.7255 Loop time of 29.6633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.913 ns/day, 8.240 hours/ns, 33.712 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.541 | 29.541 | 29.541 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.08652 | 0.08652 | 0.08652 | 0.0 | 0.29 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128184.0 ave 128184 max 128184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128184 Ave neighs/atom = 64.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.935643917967, Press = 7.97376541898099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8415.2618 -8415.2618 -8495.9229 -8495.9229 312.16703 312.16703 23364.57 23364.57 2326.7255 2326.7255 21000 -8411.5881 -8411.5881 -8496.8542 -8496.8542 329.98877 329.98877 23369.489 23369.489 1912.3006 1912.3006 Loop time of 28.3355 on 1 procs for 1000 steps with 2000 atoms Performance: 3.049 ns/day, 7.871 hours/ns, 35.291 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.214 | 28.214 | 28.214 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025441 | 0.025441 | 0.025441 | 0.0 | 0.09 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.085687 | 0.085687 | 0.085687 | 0.0 | 0.30 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274.0 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.99829346848, Press = 3.79885553028677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8411.5881 -8411.5881 -8496.8542 -8496.8542 329.98877 329.98877 23369.489 23369.489 1912.3006 1912.3006 22000 -8417.8851 -8417.8851 -8496.5921 -8496.5921 304.60412 304.60412 23378.878 23378.878 1046.7486 1046.7486 Loop time of 29.0836 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.079 hours/ns, 34.384 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.962 | 28.962 | 28.962 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.085591 | 0.085591 | 0.085591 | 0.0 | 0.29 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.922662477868, Press = 0.911636776482595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8417.8851 -8417.8851 -8496.5921 -8496.5921 304.60412 304.60412 23378.878 23378.878 1046.7486 1046.7486 23000 -8412.5573 -8412.5573 -8492.2103 -8492.2103 308.2656 308.2656 23409.596 23409.596 -546.09206 -546.09206 Loop time of 29.7662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.903 ns/day, 8.268 hours/ns, 33.595 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.585 | 29.585 | 29.585 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024958 | 0.024958 | 0.024958 | 0.0 | 0.08 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.14576 | 0.14576 | 0.14576 | 0.0 | 0.49 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224.0 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.687569961881, Press = -1.617628406394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8412.5573 -8412.5573 -8492.2103 -8492.2103 308.2656 308.2656 23409.596 23409.596 -546.09206 -546.09206 24000 -8412.0263 -8412.0263 -8494.3584 -8494.3584 318.63355 318.63355 23444.767 23444.767 -3327.0413 -3327.0413 Loop time of 28.9661 on 1 procs for 1000 steps with 2000 atoms Performance: 2.983 ns/day, 8.046 hours/ns, 34.523 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.843 | 28.843 | 28.843 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 0.09 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.086977 | 0.086977 | 0.086977 | 0.0 | 0.30 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232.0 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.663740108557, Press = 0.759896912607151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8412.0263 -8412.0263 -8494.3584 -8494.3584 318.63355 318.63355 23444.767 23444.767 -3327.0413 -3327.0413 25000 -8415.4368 -8415.4368 -8492.6775 -8492.6775 298.92983 298.92983 23422.302 23422.302 -1670.4957 -1670.4957 Loop time of 28.4705 on 1 procs for 1000 steps with 2000 atoms Performance: 3.035 ns/day, 7.908 hours/ns, 35.124 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.328 | 28.328 | 28.328 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025098 | 0.025098 | 0.025098 | 0.0 | 0.09 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.37 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128236.0 ave 128236 max 128236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128236 Ave neighs/atom = 64.118000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.599842468954, Press = 3.7794775400214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8415.4368 -8415.4368 -8492.6775 -8492.6775 298.92983 298.92983 23422.302 23422.302 -1670.4957 -1670.4957 26000 -8413.4435 -8413.4435 -8496.5474 -8496.5474 321.62052 321.62052 23414.812 23414.812 -1480.0431 -1480.0431 Loop time of 28.2088 on 1 procs for 1000 steps with 2000 atoms Performance: 3.063 ns/day, 7.836 hours/ns, 35.450 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.087 | 28.087 | 28.087 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025178 | 0.025178 | 0.025178 | 0.0 | 0.09 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.085972 | 0.085972 | 0.085972 | 0.0 | 0.30 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.559396502558, Press = 5.24686302611259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8413.4435 -8413.4435 -8496.5474 -8496.5474 321.62052 321.62052 23414.812 23414.812 -1480.0431 -1480.0431 27000 -8415.4846 -8415.4846 -8494.7065 -8494.7065 306.59722 306.59722 23387.759 23387.759 557.0539 557.0539 Loop time of 27.2403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.172 ns/day, 7.567 hours/ns, 36.710 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.118 | 27.118 | 27.118 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024906 | 0.024906 | 0.024906 | 0.0 | 0.09 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.08674 | 0.08674 | 0.08674 | 0.0 | 0.32 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128262.0 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.615642792265, Press = 5.58994559813224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8415.4846 -8415.4846 -8494.7065 -8494.7065 306.59722 306.59722 23387.759 23387.759 557.0539 557.0539 28000 -8410.8698 -8410.8698 -8491.9595 -8491.9595 313.82536 313.82536 23373.111 23373.111 2096.5834 2096.5834 Loop time of 27.0255 on 1 procs for 1000 steps with 2000 atoms Performance: 3.197 ns/day, 7.507 hours/ns, 37.002 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.882 | 26.882 | 26.882 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045493 | 0.045493 | 0.045493 | 0.0 | 0.17 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.087398 | 0.087398 | 0.087398 | 0.0 | 0.32 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.660199807782, Press = 5.85766479406033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8410.8698 -8410.8698 -8491.9595 -8491.9595 313.82536 313.82536 23373.111 23373.111 2096.5834 2096.5834 29000 -8414.8763 -8414.8763 -8495.9074 -8495.9074 313.59887 313.59887 23331.276 23331.276 4638.1277 4638.1277 Loop time of 27.3445 on 1 procs for 1000 steps with 2000 atoms Performance: 3.160 ns/day, 7.596 hours/ns, 36.570 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.223 | 27.223 | 27.223 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0253 | 0.0253 | 0.0253 | 0.0 | 0.09 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.086181 | 0.086181 | 0.086181 | 0.0 | 0.32 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128298.0 ave 128298 max 128298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128298 Ave neighs/atom = 64.149000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.745211959405, Press = 3.81933309417415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8414.8763 -8414.8763 -8495.9074 -8495.9074 313.59887 313.59887 23331.276 23331.276 4638.1277 4638.1277 30000 -8409.5843 -8409.5843 -8491.4576 -8491.4576 316.85794 316.85794 23376.009 23376.009 2049.2952 2049.2952 Loop time of 27.513 on 1 procs for 1000 steps with 2000 atoms Performance: 3.140 ns/day, 7.642 hours/ns, 36.346 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.391 | 27.391 | 27.391 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 0.09 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.086159 | 0.086159 | 0.086159 | 0.0 | 0.31 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302.0 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.771474730086, Press = 1.24501933330952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8409.5843 -8409.5843 -8491.4576 -8491.4576 316.85794 316.85794 23376.009 23376.009 2049.2952 2049.2952 31000 -8414.3065 -8414.3065 -8494.5673 -8494.5673 310.61772 310.61772 23398.971 23398.971 -175.7287 -175.7287 Loop time of 27.2682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.169 ns/day, 7.574 hours/ns, 36.673 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.143 | 27.143 | 27.143 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025034 | 0.025034 | 0.025034 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.090024 | 0.090024 | 0.090024 | 0.0 | 0.33 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128282.0 ave 128282 max 128282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128282 Ave neighs/atom = 64.141000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.83330045769, Press = 2.06769791462411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8414.3065 -8414.3065 -8494.5673 -8494.5673 310.61772 310.61772 23398.971 23398.971 -175.7287 -175.7287 32000 -8412.55 -8412.55 -8494.8556 -8494.8556 318.53136 318.53136 23405.923 23405.923 -581.85567 -581.85567 Loop time of 25.7621 on 1 procs for 1000 steps with 2000 atoms Performance: 3.354 ns/day, 7.156 hours/ns, 38.817 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.613 | 25.613 | 25.613 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025075 | 0.025075 | 0.025075 | 0.0 | 0.10 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.44 Other | | 0.01035 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278.0 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.833679176084, Press = 3.0552383311294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8412.55 -8412.55 -8494.8556 -8494.8556 318.53136 318.53136 23405.923 23405.923 -581.85567 -581.85567 33000 -8413.5893 -8413.5893 -8494.9044 -8494.9044 314.69786 314.69786 23397.474 23397.474 -7.8662586 -7.8662586 Loop time of 26.0975 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.318 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.977 | 25.977 | 25.977 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 0.10 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.085317 | 0.085317 | 0.085317 | 0.0 | 0.33 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230.0 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.815248861056, Press = 3.38057486586724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8413.5893 -8413.5893 -8494.9044 -8494.9044 314.69786 314.69786 23397.474 23397.474 -7.8662586 -7.8662586 34000 -8412.3028 -8412.3028 -8494.141 -8494.141 316.72245 316.72245 23392.375 23392.375 426.21548 426.21548 Loop time of 25.8183 on 1 procs for 1000 steps with 2000 atoms Performance: 3.346 ns/day, 7.172 hours/ns, 38.732 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.698 | 25.698 | 25.698 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024808 | 0.024808 | 0.024808 | 0.0 | 0.10 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.085402 | 0.085402 | 0.085402 | 0.0 | 0.33 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220.0 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.793796952496, Press = 3.47476670034416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8412.3028 -8412.3028 -8494.141 -8494.141 316.72245 316.72245 23392.375 23392.375 426.21548 426.21548 35000 -8413.0986 -8413.0986 -8494.1046 -8494.1046 313.50156 313.50156 23376.891 23376.891 1554.2485 1554.2485 Loop time of 25.9129 on 1 procs for 1000 steps with 2000 atoms Performance: 3.334 ns/day, 7.198 hours/ns, 38.591 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.79 | 25.79 | 25.79 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025254 | 0.025254 | 0.025254 | 0.0 | 0.10 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.08752 | 0.08752 | 0.08752 | 0.0 | 0.34 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128262.0 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.757453773321, Press = 2.82871020626377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8413.0986 -8413.0986 -8494.1046 -8494.1046 313.50156 313.50156 23376.891 23376.891 1554.2485 1554.2485 36000 -8414.7507 -8414.7507 -8495.8484 -8495.8484 313.85635 313.85635 23368.407 23368.407 1873.7101 1873.7101 Loop time of 26.643 on 1 procs for 1000 steps with 2000 atoms Performance: 3.243 ns/day, 7.401 hours/ns, 37.533 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.522 | 26.522 | 26.522 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.08569 | 0.08569 | 0.08569 | 0.0 | 0.32 Other | | 0.01058 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.833014861408, Press = 1.60498594472986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8414.7507 -8414.7507 -8495.8484 -8495.8484 313.85635 313.85635 23368.407 23368.407 1873.7101 1873.7101 37000 -8411.4378 -8411.4378 -8491.4001 -8491.4001 309.46239 309.46239 23387.574 23387.574 1172.8072 1172.8072 Loop time of 26.0632 on 1 procs for 1000 steps with 2000 atoms Performance: 3.315 ns/day, 7.240 hours/ns, 38.368 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.943 | 25.943 | 25.943 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 0.10 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.085005 | 0.085005 | 0.085005 | 0.0 | 0.33 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.825272310021, Press = -0.233206645327539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8411.4378 -8411.4378 -8491.4001 -8491.4001 309.46239 309.46239 23387.574 23387.574 1172.8072 1172.8072 38000 -8415.3615 -8415.3615 -8493.6117 -8493.6117 302.83648 302.83648 23408.383 23408.383 -770.5445 -770.5445 Loop time of 25.9347 on 1 procs for 1000 steps with 2000 atoms Performance: 3.331 ns/day, 7.204 hours/ns, 38.558 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.813 | 25.813 | 25.813 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024932 | 0.024932 | 0.024932 | 0.0 | 0.10 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086224 | 0.086224 | 0.086224 | 0.0 | 0.33 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128258.0 ave 128258 max 128258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128258 Ave neighs/atom = 64.129000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.851316701126, Press = 0.676866036212057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8415.3615 -8415.3615 -8493.6117 -8493.6117 302.83648 302.83648 23408.383 23408.383 -770.5445 -770.5445 39000 -8414.0678 -8414.0678 -8494.9745 -8494.9745 313.11707 313.11707 23414.453 23414.453 -1150.5723 -1150.5723 Loop time of 26.2609 on 1 procs for 1000 steps with 2000 atoms Performance: 3.290 ns/day, 7.295 hours/ns, 38.079 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.128 | 26.128 | 26.128 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030458 | 0.030458 | 0.030458 | 0.0 | 0.12 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.092055 | 0.092055 | 0.092055 | 0.0 | 0.35 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128250.0 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.918523515797, Press = 1.9858448598498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8414.0678 -8414.0678 -8494.9745 -8494.9745 313.11707 313.11707 23414.453 23414.453 -1150.5723 -1150.5723 40000 -8411.7142 -8411.7142 -8494.8866 -8494.8866 321.88575 321.88575 23409.587 23409.587 -826.85741 -826.85741 Loop time of 27.1467 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.541 hours/ns, 36.837 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.006 | 27.006 | 27.006 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024869 | 0.024869 | 0.024869 | 0.0 | 0.09 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10574 | 0.10574 | 0.10574 | 0.0 | 0.39 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128166.0 ave 128166 max 128166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128166 Ave neighs/atom = 64.083000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.930160512214, Press = 2.000321045899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8411.7142 -8411.7142 -8494.8866 -8494.8866 321.88575 321.88575 23409.587 23409.587 -826.85741 -826.85741 41000 -8415.4423 -8415.4423 -8494.9704 -8494.9704 307.78214 307.78214 23402.312 23402.312 -569.9748 -569.9748 Loop time of 26.4589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.265 ns/day, 7.350 hours/ns, 37.794 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.317 | 26.317 | 26.317 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025101 | 0.025101 | 0.025101 | 0.0 | 0.09 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.10631 | 0.10631 | 0.10631 | 0.0 | 0.40 Other | | 0.01063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.887598109369, Press = 2.22778842080464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8415.4423 -8415.4423 -8494.9704 -8494.9704 307.78214 307.78214 23402.312 23402.312 -569.9748 -569.9748 42000 -8412.5661 -8412.5661 -8494.5657 -8494.5657 317.34698 317.34698 23408.653 23408.653 -696.87633 -696.87633 Loop time of 27.3998 on 1 procs for 1000 steps with 2000 atoms Performance: 3.153 ns/day, 7.611 hours/ns, 36.497 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.218 | 27.218 | 27.218 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.14625 | 0.14625 | 0.14625 | 0.0 | 0.53 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.854780936844, Press = 2.67818654682319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8412.5661 -8412.5661 -8494.5657 -8494.5657 317.34698 317.34698 23408.653 23408.653 -696.87633 -696.87633 43000 -8413.6773 -8413.6773 -8494.7052 -8494.7052 313.58654 313.58654 23399.746 23399.746 -196.59064 -196.59064 Loop time of 26.3586 on 1 procs for 1000 steps with 2000 atoms Performance: 3.278 ns/day, 7.322 hours/ns, 37.938 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.217 | 26.217 | 26.217 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025057 | 0.025057 | 0.025057 | 0.0 | 0.10 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.40 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.820828924643, Press = 3.90367104322421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8413.6773 -8413.6773 -8494.7052 -8494.7052 313.58654 313.58654 23399.746 23399.746 -196.59064 -196.59064 44000 -8416.0987 -8416.0987 -8496.5108 -8496.5108 311.20293 311.20293 23362.402 23362.402 2115.7586 2115.7586 Loop time of 26.2253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.295 ns/day, 7.285 hours/ns, 38.131 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.102 | 26.102 | 26.102 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027489 | 0.027489 | 0.027489 | 0.0 | 0.10 Output | 7.09e-05 | 7.09e-05 | 7.09e-05 | 0.0 | 0.00 Modify | 0.085748 | 0.085748 | 0.085748 | 0.0 | 0.33 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128208.0 ave 128208 max 128208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128208 Ave neighs/atom = 64.104000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.806178796837, Press = 3.55617394804787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8416.0987 -8416.0987 -8496.5108 -8496.5108 311.20293 311.20293 23362.402 23362.402 2115.7586 2115.7586 45000 -8413.8075 -8413.8075 -8492.7711 -8492.7711 305.59746 305.59746 23361.922 23361.922 2724.3085 2724.3085 Loop time of 26.3518 on 1 procs for 1000 steps with 2000 atoms Performance: 3.279 ns/day, 7.320 hours/ns, 37.948 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.23 | 26.23 | 26.23 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 0.10 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.085584 | 0.085584 | 0.085584 | 0.0 | 0.32 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128250.0 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.787485770933, Press = 2.01963223210767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8413.8075 -8413.8075 -8492.7711 -8492.7711 305.59746 305.59746 23361.922 23361.922 2724.3085 2724.3085 46000 -8419.1729 -8419.1729 -8497.6154 -8497.6154 303.58065 303.58065 23378.519 23378.519 848.35472 848.35472 Loop time of 26.5034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.260 ns/day, 7.362 hours/ns, 37.731 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.381 | 26.381 | 26.381 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.086978 | 0.086978 | 0.086978 | 0.0 | 0.33 Other | | 0.01054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316.0 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.70861123528, Press = 1.57975567940159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8419.1729 -8419.1729 -8497.6154 -8497.6154 303.58065 303.58065 23378.519 23378.519 848.35472 848.35472 47000 -8413.01 -8413.01 -8492.6406 -8492.6406 308.17857 308.17857 23395.308 23395.308 444.46611 444.46611 Loop time of 26.2106 on 1 procs for 1000 steps with 2000 atoms Performance: 3.296 ns/day, 7.281 hours/ns, 38.152 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.089 | 26.089 | 26.089 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025142 | 0.025142 | 0.025142 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.085903 | 0.085903 | 0.085903 | 0.0 | 0.33 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128226.0 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.671226037326, Press = 1.58837616625219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8413.01 -8413.01 -8492.6406 -8492.6406 308.17857 308.17857 23395.308 23395.308 444.46611 444.46611 48000 -8416.2821 -8416.2821 -8497.4652 -8497.4652 314.18725 314.18725 23390.412 23390.412 4.3094384 4.3094384 Loop time of 27.1823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.179 ns/day, 7.551 hours/ns, 36.789 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.06 | 27.06 | 27.06 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.09 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.086429 | 0.086429 | 0.086429 | 0.0 | 0.32 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260.0 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.620033505983, Press = 1.40742729684581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8416.2821 -8416.2821 -8497.4652 -8497.4652 314.18725 314.18725 23390.412 23390.412 4.3094384 4.3094384 49000 -8413.5726 -8413.5726 -8492.5241 -8492.5241 305.55056 305.55056 23396.314 23396.314 342.55741 342.55741 Loop time of 25.2998 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.526 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.179 | 25.179 | 25.179 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02477 | 0.02477 | 0.02477 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.085195 | 0.085195 | 0.085195 | 0.0 | 0.34 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.655690442666, Press = 1.52528316475598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8413.5726 -8413.5726 -8492.5241 -8492.5241 305.55056 305.55056 23396.314 23396.314 342.55741 342.55741 50000 -8413.5117 -8413.5117 -8494.2156 -8494.2156 312.33235 312.33235 23394.839 23394.839 294.50358 294.50358 Loop time of 25.2539 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.015 hours/ns, 39.598 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.132 | 25.132 | 25.132 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 0.10 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.086909 | 0.086909 | 0.086909 | 0.0 | 0.34 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302.0 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.665123769655, Press = 1.29260483364267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8413.5117 -8413.5117 -8494.2156 -8494.2156 312.33235 312.33235 23394.839 23394.839 294.50358 294.50358 51000 -8416.4358 -8416.4358 -8495.8402 -8495.8402 307.3033 307.3033 23392.72 23392.72 152.47841 152.47841 Loop time of 25.078 on 1 procs for 1000 steps with 2000 atoms Performance: 3.445 ns/day, 6.966 hours/ns, 39.876 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.958 | 24.958 | 24.958 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024618 | 0.024618 | 0.024618 | 0.0 | 0.10 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.084614 | 0.084614 | 0.084614 | 0.0 | 0.34 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216.0 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.6936856675, Press = 1.52093055936538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8416.4358 -8416.4358 -8495.8402 -8495.8402 307.3033 307.3033 23392.72 23392.72 152.47841 152.47841 52000 -8412.7901 -8412.7901 -8492.9959 -8492.9959 310.40465 310.40465 23413.437 23413.437 -936.21061 -936.21061 Loop time of 24.9056 on 1 procs for 1000 steps with 2000 atoms Performance: 3.469 ns/day, 6.918 hours/ns, 40.152 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.787 | 24.787 | 24.787 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024624 | 0.024624 | 0.024624 | 0.0 | 0.10 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.084151 | 0.084151 | 0.084151 | 0.0 | 0.34 Other | | 0.01023 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128300.0 ave 128300 max 128300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128300 Ave neighs/atom = 64.150000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.667119075613, Press = 1.57149341345756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8412.7901 -8412.7901 -8492.9959 -8492.9959 310.40465 310.40465 23413.437 23413.437 -936.21061 -936.21061 53000 -8416.0028 -8416.0028 -8496.7039 -8496.7039 312.32146 312.32146 23406.679 23406.679 -997.82478 -997.82478 Loop time of 25.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.431 ns/day, 6.995 hours/ns, 39.712 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.059 | 25.059 | 25.059 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024892 | 0.024892 | 0.024892 | 0.0 | 0.10 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.086363 | 0.086363 | 0.086363 | 0.0 | 0.34 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270.0 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.593177035167, Press = 3.17503680158743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8416.0028 -8416.0028 -8496.7039 -8496.7039 312.32146 312.32146 23406.679 23406.679 -997.82478 -997.82478 54000 -8412.6465 -8412.6465 -8494.2378 -8494.2378 315.76645 315.76645 23385.04 23385.04 907.02223 907.02223 Loop time of 24.6943 on 1 procs for 1000 steps with 2000 atoms Performance: 3.499 ns/day, 6.860 hours/ns, 40.495 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.576 | 24.576 | 24.576 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024357 | 0.024357 | 0.024357 | 0.0 | 0.10 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.084113 | 0.084113 | 0.084113 | 0.0 | 0.34 Other | | 0.01031 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254.0 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.588700214577, Press = 2.73027237514733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8412.6465 -8412.6465 -8494.2378 -8494.2378 315.76645 315.76645 23385.04 23385.04 907.02223 907.02223 55000 -8416.8621 -8416.8621 -8497.242 -8497.242 311.07875 311.07875 23363.337 23363.337 2046.6757 2046.6757 Loop time of 25.1565 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.988 hours/ns, 39.751 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.036 | 25.036 | 25.036 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.085114 | 0.085114 | 0.085114 | 0.0 | 0.34 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254.0 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.532778531652, Press = 2.05040456277854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8416.8621 -8416.8621 -8497.242 -8497.242 311.07875 311.07875 23363.337 23363.337 2046.6757 2046.6757 56000 -8413.2138 -8413.2138 -8494.5873 -8494.5873 314.92387 314.92387 23373.468 23373.468 1687.7273 1687.7273 Loop time of 24.8891 on 1 procs for 1000 steps with 2000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.178 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.77 | 24.77 | 24.77 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.08445 | 0.08445 | 0.08445 | 0.0 | 0.34 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128266.0 ave 128266 max 128266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128266 Ave neighs/atom = 64.133000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.536047549998, Press = 0.879686411310847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8413.2138 -8413.2138 -8494.5873 -8494.5873 314.92387 314.92387 23373.468 23373.468 1687.7273 1687.7273 57000 -8414.8612 -8414.8612 -8495.592 -8495.592 312.43636 312.43636 23388.142 23388.142 434.57665 434.57665 Loop time of 25.0221 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.951 hours/ns, 39.965 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.9 | 24.9 | 24.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 0.10 Output | 2.1e-05 | 2.1e-05 | 2.1e-05 | 0.0 | 0.00 Modify | 0.087032 | 0.087032 | 0.087032 | 0.0 | 0.35 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274.0 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.545128496636, Press = 0.518904458629983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8414.8612 -8414.8612 -8495.592 -8495.592 312.43636 312.43636 23388.142 23388.142 434.57665 434.57665 58000 -8418.4893 -8418.4893 -8496.8955 -8496.8955 303.44 303.44 23385.049 23385.049 453.99289 453.99289 Loop time of 24.9756 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.938 hours/ns, 40.039 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.856 | 24.856 | 24.856 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024677 | 0.024677 | 0.024677 | 0.0 | 0.10 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.084335 | 0.084335 | 0.084335 | 0.0 | 0.34 Other | | 0.01024 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220.0 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.53729547513, Press = 0.713171560470524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8418.4893 -8418.4893 -8496.8955 -8496.8955 303.44 303.44 23385.049 23385.049 453.99289 453.99289 59000 -8413.4585 -8413.4585 -8494.8219 -8494.8219 314.88479 314.88479 23403.397 23403.397 -435.88806 -435.88806 Loop time of 25.3993 on 1 procs for 1000 steps with 2000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.371 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.278 | 25.278 | 25.278 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024995 | 0.024995 | 0.024995 | 0.0 | 0.10 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.085785 | 0.085785 | 0.085785 | 0.0 | 0.34 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.49171294656, Press = 0.824925254295061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8413.4585 -8413.4585 -8494.8219 -8494.8219 314.88479 314.88479 23403.397 23403.397 -435.88806 -435.88806 60000 -8416.1748 -8416.1748 -8495.8515 -8495.8515 308.35681 308.35681 23400.904 23400.904 -504.13404 -504.13404 Loop time of 25.0791 on 1 procs for 1000 steps with 2000 atoms Performance: 3.445 ns/day, 6.966 hours/ns, 39.874 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.959 | 24.959 | 24.959 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 0.10 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.084763 | 0.084763 | 0.084763 | 0.0 | 0.34 Other | | 0.01029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224.0 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.485534545019, Press = 0.591955447347907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8416.1748 -8416.1748 -8495.8515 -8495.8515 308.35681 308.35681 23400.904 23400.904 -504.13404 -504.13404 61000 -8410.9749 -8410.9749 -8492.3951 -8492.3951 315.10478 315.10478 23408.298 23408.298 -389.63223 -389.63223 Loop time of 25.2055 on 1 procs for 1000 steps with 2000 atoms Performance: 3.428 ns/day, 7.002 hours/ns, 39.674 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.085 | 25.085 | 25.085 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 0.10 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.084882 | 0.084882 | 0.084882 | 0.0 | 0.34 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228.0 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.481115834887, Press = 0.951608936315429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8410.9749 -8410.9749 -8492.3951 -8492.3951 315.10478 315.10478 23408.298 23408.298 -389.63223 -389.63223 62000 -8414.3702 -8414.3702 -8495.4694 -8495.4694 313.86236 313.86236 23396.027 23396.027 36.484869 36.484869 Loop time of 25.149 on 1 procs for 1000 steps with 2000 atoms Performance: 3.436 ns/day, 6.986 hours/ns, 39.763 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.029 | 25.029 | 25.029 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024717 | 0.024717 | 0.024717 | 0.0 | 0.10 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.084556 | 0.084556 | 0.084556 | 0.0 | 0.34 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240.0 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.120000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.494258119526, Press = 1.06366936322383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8414.3702 -8414.3702 -8495.4694 -8495.4694 313.86236 313.86236 23396.027 23396.027 36.484869 36.484869 63000 -8411.212 -8411.212 -8491.4296 -8491.4296 310.45037 310.45037 23397.593 23397.593 554.55529 554.55529 Loop time of 25.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.558 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.157 | 25.157 | 25.157 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024699 | 0.024699 | 0.024699 | 0.0 | 0.10 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.08721 | 0.08721 | 0.08721 | 0.0 | 0.34 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240.0 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.120000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.529996812658, Press = 1.00067598052281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8411.212 -8411.212 -8491.4296 -8491.4296 310.45037 310.45037 23397.593 23397.593 554.55529 554.55529 64000 -8416.1049 -8416.1049 -8494.2314 -8494.2314 302.35769 302.35769 23393.365 23393.365 289.27406 289.27406 Loop time of 24.8097 on 1 procs for 1000 steps with 2000 atoms Performance: 3.483 ns/day, 6.892 hours/ns, 40.307 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.691 | 24.691 | 24.691 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 0.10 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.084323 | 0.084323 | 0.084323 | 0.0 | 0.34 Other | | 0.01034 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278.0 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.522565249855, Press = 0.810702263341948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8416.1049 -8416.1049 -8494.2314 -8494.2314 302.35769 302.35769 23393.365 23393.365 289.27406 289.27406 65000 -8413.7618 -8413.7618 -8495.7252 -8495.7252 317.20685 317.20685 23409.455 23409.455 -963.67252 -963.67252 Loop time of 24.5157 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.790 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.397 | 24.397 | 24.397 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02438 | 0.02438 | 0.02438 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.08403 | 0.08403 | 0.08403 | 0.0 | 0.34 Other | | 0.0102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260.0 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.479956027956, Press = 0.518776434432061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8413.7618 -8413.7618 -8495.7252 -8495.7252 317.20685 317.20685 23409.455 23409.455 -963.67252 -963.67252 66000 -8414.0078 -8414.0078 -8495.4001 -8495.4001 314.99676 314.99676 23432.196 23432.196 -2507.5239 -2507.5239 Loop time of 23.8853 on 1 procs for 1000 steps with 2000 atoms Performance: 3.617 ns/day, 6.635 hours/ns, 41.867 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.769 | 23.769 | 23.769 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02413 | 0.02413 | 0.02413 | 0.0 | 0.10 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.082432 | 0.082432 | 0.082432 | 0.0 | 0.35 Other | | 0.01006 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128172.0 ave 128172 max 128172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128172 Ave neighs/atom = 64.086000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.480694958189, Press = 0.808295770733298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8414.0078 -8414.0078 -8495.4001 -8495.4001 314.99676 314.99676 23432.196 23432.196 -2507.5239 -2507.5239 67000 -8414.6254 -8414.6254 -8495.5927 -8495.5927 313.35183 313.35183 23427.862 23427.862 -2366.2795 -2366.2795 Loop time of 24.1472 on 1 procs for 1000 steps with 2000 atoms Performance: 3.578 ns/day, 6.708 hours/ns, 41.413 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.029 | 24.029 | 24.029 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024189 | 0.024189 | 0.024189 | 0.0 | 0.10 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.083961 | 0.083961 | 0.083961 | 0.0 | 0.35 Other | | 0.01019 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194.0 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.429612292575, Press = 1.88439571507919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8414.6254 -8414.6254 -8495.5927 -8495.5927 313.35183 313.35183 23427.862 23427.862 -2366.2795 -2366.2795 68000 -8415.4418 -8415.4418 -8495.5912 -8495.5912 310.18635 310.18635 23393.872 23393.872 146.87129 146.87129 Loop time of 24.2705 on 1 procs for 1000 steps with 2000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.202 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.153 | 24.153 | 24.153 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 0.10 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.0836 | 0.0836 | 0.0836 | 0.0 | 0.34 Other | | 0.01012 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128204.0 ave 128204 max 128204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128204 Ave neighs/atom = 64.102000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426165424577, Press = 2.03916977493499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8415.4418 -8415.4418 -8495.5912 -8495.5912 310.18635 310.18635 23393.872 23393.872 146.87129 146.87129 69000 -8416.1312 -8416.1312 -8496.6896 -8496.6896 311.7692 311.7692 23375.535 23375.535 1143.6124 1143.6124 Loop time of 23.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.613 ns/day, 6.642 hours/ns, 41.820 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.791 | 23.791 | 23.791 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023841 | 0.023841 | 0.023841 | 0.0 | 0.10 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.087209 | 0.087209 | 0.087209 | 0.0 | 0.36 Other | | 0.01011 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40474857424, Press = 1.42171442594423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8416.1312 -8416.1312 -8496.6896 -8496.6896 311.7692 311.7692 23375.535 23375.535 1143.6124 1143.6124 70000 -8411.3331 -8411.3331 -8493.7223 -8493.7223 318.8548 318.8548 23395.771 23395.771 310.08652 310.08652 Loop time of 24.3205 on 1 procs for 1000 steps with 2000 atoms Performance: 3.553 ns/day, 6.756 hours/ns, 41.118 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.202 | 24.202 | 24.202 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 0.10 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.083596 | 0.083596 | 0.083596 | 0.0 | 0.34 Other | | 0.01022 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128236.0 ave 128236 max 128236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128236 Ave neighs/atom = 64.118000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407838536808, Press = 0.644946955461183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8411.3331 -8411.3331 -8493.7223 -8493.7223 318.8548 318.8548 23395.771 23395.771 310.08652 310.08652 71000 -8415.6407 -8415.6407 -8495.6657 -8495.6657 309.70517 309.70517 23395.38 23395.38 11.286753 11.286753 Loop time of 23.6966 on 1 procs for 1000 steps with 2000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.58 | 23.58 | 23.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 0.10 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.082126 | 0.082126 | 0.082126 | 0.0 | 0.35 Other | | 0.01006 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128198.0 ave 128198 max 128198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128198 Ave neighs/atom = 64.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.42401610895, Press = 0.471288860333986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8415.6407 -8415.6407 -8495.6657 -8495.6657 309.70517 309.70517 23395.38 23395.38 11.286753 11.286753 72000 -8411.44 -8411.44 -8493.3826 -8493.3826 317.12616 317.12616 23426.444 23426.444 -1840.3411 -1840.3411 Loop time of 24.4097 on 1 procs for 1000 steps with 2000 atoms Performance: 3.540 ns/day, 6.780 hours/ns, 40.967 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.292 | 24.292 | 24.292 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.083441 | 0.083441 | 0.083441 | 0.0 | 0.34 Other | | 0.01023 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210.0 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437493455731, Press = 0.642496295873797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8411.44 -8411.44 -8493.3826 -8493.3826 317.12616 317.12616 23426.444 23426.444 -1840.3411 -1840.3411 73000 -8415.1135 -8415.1135 -8497.2113 -8497.2113 317.72696 317.72696 23448.543 23448.543 -4002.0473 -4002.0473 Loop time of 23.7267 on 1 procs for 1000 steps with 2000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.147 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.609 | 23.609 | 23.609 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 0.10 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.083436 | 0.083436 | 0.083436 | 0.0 | 0.35 Other | | 0.009987 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128156.0 ave 128156 max 128156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128156 Ave neighs/atom = 64.078000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.451362427514, Press = 2.05038908105477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8415.1135 -8415.1135 -8497.2113 -8497.2113 317.72696 317.72696 23448.543 23448.543 -4002.0473 -4002.0473 74000 -8410.3201 -8410.3201 -8492.3783 -8492.3783 317.57365 317.57365 23394.897 23394.897 629.81391 629.81391 Loop time of 23.7853 on 1 procs for 1000 steps with 2000 atoms Performance: 3.632 ns/day, 6.607 hours/ns, 42.043 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.669 | 23.669 | 23.669 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023863 | 0.023863 | 0.023863 | 0.0 | 0.10 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.082152 | 0.082152 | 0.082152 | 0.0 | 0.35 Other | | 0.009929 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128190.0 ave 128190 max 128190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128190 Ave neighs/atom = 64.095000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.453241206862, Press = 2.5343605848556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8410.3201 -8410.3201 -8492.3783 -8492.3783 317.57365 317.57365 23394.897 23394.897 629.81391 629.81391 75000 -8415.4725 -8415.4725 -8496.4814 -8496.4814 313.51288 313.51288 23359.709 23359.709 2475.1776 2475.1776 Loop time of 24.3056 on 1 procs for 1000 steps with 2000 atoms Performance: 3.555 ns/day, 6.752 hours/ns, 41.143 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.188 | 24.188 | 24.188 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 0.10 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.083622 | 0.083622 | 0.083622 | 0.0 | 0.34 Other | | 0.01019 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128236.0 ave 128236 max 128236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128236 Ave neighs/atom = 64.118000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.48855180085, Press = 1.37721790629425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8415.4725 -8415.4725 -8496.4814 -8496.4814 313.51288 313.51288 23359.709 23359.709 2475.1776 2475.1776 76000 -8411.7163 -8411.7163 -8493.2491 -8493.2491 315.54034 315.54034 23371.248 23371.248 2100.8577 2100.8577 Loop time of 24.4476 on 1 procs for 1000 steps with 2000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.904 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.328 | 24.328 | 24.328 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024138 | 0.024138 | 0.024138 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.085478 | 0.085478 | 0.085478 | 0.0 | 0.35 Other | | 0.01023 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234.0 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.507184844517, Press = 0.799990775457585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8411.7163 -8411.7163 -8493.2491 -8493.2491 315.54034 315.54034 23371.248 23371.248 2100.8577 2100.8577 77000 -8416.3211 -8416.3211 -8495.0174 -8495.0174 304.56267 304.56267 23368.302 23368.302 1970.7671 1970.7671 Loop time of 23.9809 on 1 procs for 1000 steps with 2000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.700 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.864 | 23.864 | 23.864 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02403 | 0.02403 | 0.02403 | 0.0 | 0.10 Output | 2.07e-05 | 2.07e-05 | 2.07e-05 | 0.0 | 0.00 Modify | 0.082638 | 0.082638 | 0.082638 | 0.0 | 0.34 Other | | 0.01001 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.506241520004, Press = 0.509039532611826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8416.3211 -8416.3211 -8495.0174 -8495.0174 304.56267 304.56267 23368.302 23368.302 1970.7671 1970.7671 78000 -8413.1308 -8413.1308 -8495.5353 -8495.5353 318.91425 318.91425 23390.026 23390.026 531.38662 531.38662 Loop time of 24.1163 on 1 procs for 1000 steps with 2000 atoms Performance: 3.583 ns/day, 6.699 hours/ns, 41.466 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.999 | 23.999 | 23.999 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 0.10 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.08285 | 0.08285 | 0.08285 | 0.0 | 0.34 Other | | 0.01014 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128248.0 ave 128248 max 128248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128248 Ave neighs/atom = 64.124000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.468453729829, Press = 0.104047279526644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8413.1308 -8413.1308 -8495.5353 -8495.5353 318.91425 318.91425 23390.026 23390.026 531.38662 531.38662 79000 -8416.2672 -8416.2672 -8495.3887 -8495.3887 306.20854 306.20854 23408.694 23408.694 -949.89892 -949.89892 Loop time of 23.9337 on 1 procs for 1000 steps with 2000 atoms Performance: 3.610 ns/day, 6.648 hours/ns, 41.782 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.817 | 23.817 | 23.817 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023981 | 0.023981 | 0.023981 | 0.0 | 0.10 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.082959 | 0.082959 | 0.082959 | 0.0 | 0.35 Other | | 0.009999 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254.0 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455988617524, Press = -0.327819956998465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8416.2672 -8416.2672 -8495.3887 -8495.3887 306.20854 306.20854 23408.694 23408.694 -949.89892 -949.89892 80000 -8413.5224 -8413.5224 -8494.205 -8494.205 312.25002 312.25002 23457.424 23457.424 -4252.2457 -4252.2457 Loop time of 24.0564 on 1 procs for 1000 steps with 2000 atoms Performance: 3.592 ns/day, 6.682 hours/ns, 41.569 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.94 | 23.94 | 23.94 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023887 | 0.023887 | 0.023887 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.082283 | 0.082283 | 0.082283 | 0.0 | 0.34 Other | | 0.009998 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.439767954561, Press = 0.0645297542322356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8413.5224 -8413.5224 -8494.205 -8494.205 312.25002 312.25002 23457.424 23457.424 -4252.2457 -4252.2457 81000 -8419.2103 -8419.2103 -8497.495 -8497.495 302.96986 302.96986 23414.975 23414.975 -1791.2817 -1791.2817 Loop time of 23.979 on 1 procs for 1000 steps with 2000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.861 | 23.861 | 23.861 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.08406 | 0.08406 | 0.08406 | 0.0 | 0.35 Other | | 0.01002 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.405000358555, Press = 1.15195989405729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8419.2103 -8419.2103 -8497.495 -8497.495 302.96986 302.96986 23414.975 23414.975 -1791.2817 -1791.2817 82000 -8413.1335 -8413.1335 -8494.7371 -8494.7371 315.81465 315.81465 23414.105 23414.105 -1117.8643 -1117.8643 Loop time of 23.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 3.649 ns/day, 6.577 hours/ns, 42.236 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.56 | 23.56 | 23.56 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 0.10 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.082479 | 0.082479 | 0.082479 | 0.0 | 0.35 Other | | 0.009953 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.379689736253, Press = 1.08153950182781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8413.1335 -8413.1335 -8494.7371 -8494.7371 315.81465 315.81465 23414.105 23414.105 -1117.8643 -1117.8643 83000 -8417.4452 -8417.4452 -8498.1879 -8498.1879 312.4825 312.4825 23391.647 23391.647 -242.29514 -242.29514 Loop time of 24.0341 on 1 procs for 1000 steps with 2000 atoms Performance: 3.595 ns/day, 6.676 hours/ns, 41.608 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.917 | 23.917 | 23.917 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023982 | 0.023982 | 0.023982 | 0.0 | 0.10 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.083066 | 0.083066 | 0.083066 | 0.0 | 0.35 Other | | 0.01004 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.353320591324, Press = 1.15367447933944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8417.4452 -8417.4452 -8498.1879 -8498.1879 312.4825 312.4825 23391.647 23391.647 -242.29514 -242.29514 84000 -8412.7498 -8412.7498 -8494.1261 -8494.1261 314.9344 314.9344 23375.201 23375.201 1716.2865 1716.2865 Loop time of 23.9704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.604 ns/day, 6.658 hours/ns, 41.718 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.854 | 23.854 | 23.854 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.10 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.082438 | 0.082438 | 0.082438 | 0.0 | 0.34 Other | | 0.009927 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210.0 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.337470112848, Press = 1.45207040417524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8412.7498 -8412.7498 -8494.1261 -8494.1261 314.9344 314.9344 23375.201 23375.201 1716.2865 1716.2865 85000 -8412.1565 -8412.1565 -8493.6164 -8493.6164 315.25819 315.25819 23326.471 23326.471 5266.1241 5266.1241 Loop time of 24.5762 on 1 procs for 1000 steps with 2000 atoms Performance: 3.516 ns/day, 6.827 hours/ns, 40.690 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.458 | 24.458 | 24.458 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02451 | 0.02451 | 0.02451 | 0.0 | 0.10 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.08383 | 0.08383 | 0.08383 | 0.0 | 0.34 Other | | 0.0101 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128292.0 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376772900527, Press = 0.909742895999341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8412.1565 -8412.1565 -8493.6164 -8493.6164 315.25819 315.25819 23326.471 23326.471 5266.1241 5266.1241 86000 -8412.5926 -8412.5926 -8494.2346 -8494.2346 315.96296 315.96296 23362.389 23362.389 2592.0641 2592.0641 Loop time of 24.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.286 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.103 | 24.103 | 24.103 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.10 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.084715 | 0.084715 | 0.084715 | 0.0 | 0.35 Other | | 0.01016 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128356.0 ave 128356 max 128356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128356 Ave neighs/atom = 64.178000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.386130734746, Press = -0.0264610967869484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8412.5926 -8412.5926 -8494.2346 -8494.2346 315.96296 315.96296 23362.389 23362.389 2592.0641 2592.0641 87000 -8415.3947 -8415.3947 -8494.9477 -8494.9477 307.87831 307.87831 23392.827 23392.827 172.49807 172.49807 Loop time of 24.2737 on 1 procs for 1000 steps with 2000 atoms Performance: 3.559 ns/day, 6.743 hours/ns, 41.197 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.157 | 24.157 | 24.157 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024157 | 0.024157 | 0.024157 | 0.0 | 0.10 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.082801 | 0.082801 | 0.082801 | 0.0 | 0.34 Other | | 0.01011 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128284.0 ave 128284 max 128284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128284 Ave neighs/atom = 64.142000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414248057476, Press = 0.457247558471551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8415.3947 -8415.3947 -8494.9477 -8494.9477 307.87831 307.87831 23392.827 23392.827 172.49807 172.49807 88000 -8412.3919 -8412.3919 -8493.4084 -8493.4084 313.54192 313.54192 23405.703 23405.703 -313.36557 -313.36557 Loop time of 23.9909 on 1 procs for 1000 steps with 2000 atoms Performance: 3.601 ns/day, 6.664 hours/ns, 41.683 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.874 | 23.874 | 23.874 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023863 | 0.023863 | 0.023863 | 0.0 | 0.10 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.082467 | 0.082467 | 0.082467 | 0.0 | 0.34 Other | | 0.01009 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128238.0 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414988599374, Press = 0.666475004317145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8412.3919 -8412.3919 -8493.4084 -8493.4084 313.54192 313.54192 23405.703 23405.703 -313.36557 -313.36557 89000 -8416.3243 -8416.3243 -8494.7261 -8494.7261 303.42327 303.42327 23409.84 23409.84 -967.91388 -967.91388 Loop time of 23.7786 on 1 procs for 1000 steps with 2000 atoms Performance: 3.634 ns/day, 6.605 hours/ns, 42.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.662 | 23.662 | 23.662 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 0.10 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.082565 | 0.082565 | 0.082565 | 0.0 | 0.35 Other | | 0.01 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128242.0 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385289014849, Press = 0.944006069295584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8416.3243 -8416.3243 -8494.7261 -8494.7261 303.42327 303.42327 23409.84 23409.84 -967.91388 -967.91388 90000 -8416.0661 -8416.0661 -8494.4981 -8494.4981 303.53983 303.53983 23413.704 23413.704 -1219.9762 -1219.9762 Loop time of 24.2291 on 1 procs for 1000 steps with 2000 atoms Performance: 3.566 ns/day, 6.730 hours/ns, 41.273 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.112 | 24.112 | 24.112 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 0.10 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.08321 | 0.08321 | 0.08321 | 0.0 | 0.34 Other | | 0.01009 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393964260728, Press = 1.82820192696158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8416.0661 -8416.0661 -8494.4981 -8494.4981 303.53983 303.53983 23413.704 23413.704 -1219.9762 -1219.9762 91000 -8413.1958 -8413.1958 -8494.9722 -8494.9722 316.48292 316.48292 23383.547 23383.547 920.04652 920.04652 Loop time of 24.2223 on 1 procs for 1000 steps with 2000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.284 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.105 | 24.105 | 24.105 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024226 | 0.024226 | 0.024226 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.083397 | 0.083397 | 0.083397 | 0.0 | 0.34 Other | | 0.01005 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240.0 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.120000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.3658387181, Press = 1.71227131572937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8413.1958 -8413.1958 -8494.9722 -8494.9722 316.48292 316.48292 23383.547 23383.547 920.04652 920.04652 92000 -8417.4408 -8417.4408 -8495.2322 -8495.2322 301.06094 301.06094 23372.556 23372.556 1590.4873 1590.4873 Loop time of 24.0491 on 1 procs for 1000 steps with 2000 atoms Performance: 3.593 ns/day, 6.680 hours/ns, 41.582 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.932 | 23.932 | 23.932 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 0.10 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.082747 | 0.082747 | 0.082747 | 0.0 | 0.34 Other | | 0.01015 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.345545806726, Press = 1.17210888760837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8417.4408 -8417.4408 -8495.2322 -8495.2322 301.06094 301.06094 23372.556 23372.556 1590.4873 1590.4873 93000 -8412.1199 -8412.1199 -8494.9092 -8494.9092 320.40327 320.40327 23392.967 23392.967 330.85383 330.85383 Loop time of 23.7977 on 1 procs for 1000 steps with 2000 atoms Performance: 3.631 ns/day, 6.610 hours/ns, 42.021 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.681 | 23.681 | 23.681 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023968 | 0.023968 | 0.023968 | 0.0 | 0.10 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.082698 | 0.082698 | 0.082698 | 0.0 | 0.35 Other | | 0.009993 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128238.0 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.331980282776, Press = 0.703786356531664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8412.1199 -8412.1199 -8494.9092 -8494.9092 320.40327 320.40327 23392.967 23392.967 330.85383 330.85383 94000 -8418.8061 -8418.8061 -8498.12 -8498.12 306.95311 306.95311 23386.691 23386.691 179.72516 179.72516 Loop time of 24.4895 on 1 procs for 1000 steps with 2000 atoms Performance: 3.528 ns/day, 6.803 hours/ns, 40.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.371 | 24.371 | 24.371 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024265 | 0.024265 | 0.024265 | 0.0 | 0.10 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.084247 | 0.084247 | 0.084247 | 0.0 | 0.34 Other | | 0.01024 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128246.0 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.305559316486, Press = 0.61425424614827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8418.8061 -8418.8061 -8498.12 -8498.12 306.95311 306.95311 23386.691 23386.691 179.72516 179.72516 95000 -8412.4683 -8412.4683 -8492.3138 -8492.3138 309.01058 309.01058 23394.979 23394.979 433.81445 433.81445 Loop time of 24.0178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.597 ns/day, 6.672 hours/ns, 41.636 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.901 | 23.901 | 23.901 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 0.10 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.083062 | 0.083062 | 0.083062 | 0.0 | 0.35 Other | | 0.01012 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.294101478121, Press = 0.37785090844632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8412.4683 -8412.4683 -8492.3138 -8492.3138 309.01058 309.01058 23394.979 23394.979 433.81445 433.81445 96000 -8415.4704 -8415.4704 -8496.3179 -8496.3179 312.88834 312.88834 23407.004 23407.004 -886.24108 -886.24108 Loop time of 25.0762 on 1 procs for 1000 steps with 2000 atoms Performance: 3.445 ns/day, 6.966 hours/ns, 39.878 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.955 | 24.955 | 24.955 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025145 | 0.025145 | 0.025145 | 0.0 | 0.10 Output | 5.9e-05 | 5.9e-05 | 5.9e-05 | 0.0 | 0.00 Modify | 0.085511 | 0.085511 | 0.085511 | 0.0 | 0.34 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128292.0 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.275422424704, Press = 0.221118815144552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8415.4704 -8415.4704 -8496.3179 -8496.3179 312.88834 312.88834 23407.004 23407.004 -886.24108 -886.24108 97000 -8412.1331 -8412.1331 -8493.2953 -8493.2953 314.10604 314.10604 23437.176 23437.176 -2651.2601 -2651.2601 Loop time of 24.7394 on 1 procs for 1000 steps with 2000 atoms Performance: 3.492 ns/day, 6.872 hours/ns, 40.421 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.617 | 24.617 | 24.617 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.08703 | 0.08703 | 0.08703 | 0.0 | 0.35 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200.0 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.245062830304, Press = 0.248375947539739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8412.1331 -8412.1331 -8493.2953 -8493.2953 314.10604 314.10604 23437.176 23437.176 -2651.2601 -2651.2601 98000 -8412.7707 -8412.7707 -8495.0866 -8495.0866 318.57139 318.57139 23452.414 23452.414 -3969.8856 -3969.8856 Loop time of 26.0544 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.237 hours/ns, 38.381 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.928 | 25.928 | 25.928 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 0.10 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.089132 | 0.089132 | 0.089132 | 0.0 | 0.34 Other | | 0.01114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128208.0 ave 128208 max 128208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128208 Ave neighs/atom = 64.104000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247401168236, Press = 0.98939719767133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8412.7707 -8412.7707 -8495.0866 -8495.0866 318.57139 318.57139 23452.414 23452.414 -3969.8856 -3969.8856 99000 -8411.0869 -8411.0869 -8493.1081 -8493.1081 317.43026 317.43026 23417.135 23417.135 -1115.2222 -1115.2222 Loop time of 24.2644 on 1 procs for 1000 steps with 2000 atoms Performance: 3.561 ns/day, 6.740 hours/ns, 41.213 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.146 | 24.146 | 24.146 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 0.10 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.08426 | 0.08426 | 0.08426 | 0.0 | 0.35 Other | | 0.01026 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128198.0 ave 128198 max 128198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128198 Ave neighs/atom = 64.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248826993754, Press = 1.43753975583362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8411.0869 -8411.0869 -8493.1081 -8493.1081 317.43026 317.43026 23417.135 23417.135 -1115.2222 -1115.2222 100000 -8414.5997 -8414.5997 -8496.9216 -8496.9216 318.59431 318.59431 23386.432 23386.432 504.75952 504.75952 Loop time of 24.2282 on 1 procs for 1000 steps with 2000 atoms Performance: 3.566 ns/day, 6.730 hours/ns, 41.274 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.11 | 24.11 | 24.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 0.10 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.083682 | 0.083682 | 0.083682 | 0.0 | 0.35 Other | | 0.01019 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260.0 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274941086777, Press = 1.0642069890077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8414.5997 -8414.5997 -8496.9216 -8496.9216 318.59431 318.59431 23386.432 23386.432 504.75952 504.75952 101000 -8410.5836 -8410.5836 -8493.3898 -8493.3898 320.46828 320.46828 23373.869 23373.869 1905.0858 1905.0858 Loop time of 24.4011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.541 ns/day, 6.778 hours/ns, 40.982 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.282 | 24.282 | 24.282 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 0.10 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.084606 | 0.084606 | 0.084606 | 0.0 | 0.35 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234.0 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.287822183794, Press = 0.910172812678923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8410.5836 -8410.5836 -8493.3898 -8493.3898 320.46828 320.46828 23373.869 23373.869 1905.0858 1905.0858 102000 -8414.4041 -8414.4041 -8494.1569 -8494.1569 308.65157 308.65157 23361.336 23361.336 2669.4572 2669.4572 Loop time of 25.4823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.391 ns/day, 7.078 hours/ns, 39.243 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.358 | 25.358 | 25.358 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 0.10 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.087753 | 0.087753 | 0.087753 | 0.0 | 0.34 Other | | 0.01084 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220.0 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.290225636452, Press = 0.335526232886697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8414.4041 -8414.4041 -8494.1569 -8494.1569 308.65157 308.65157 23361.336 23361.336 2669.4572 2669.4572 103000 -8411.0747 -8411.0747 -8492.9984 -8492.9984 317.05304 317.05304 23376.828 23376.828 1760.9135 1760.9135 Loop time of 24.9968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.456 ns/day, 6.944 hours/ns, 40.005 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.875 | 24.875 | 24.875 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025315 | 0.025315 | 0.025315 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086054 | 0.086054 | 0.086054 | 0.0 | 0.34 Other | | 0.0107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254.0 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.322426771552, Press = -0.849585677903032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8411.0747 -8411.0747 -8492.9984 -8492.9984 317.05304 317.05304 23376.828 23376.828 1760.9135 1760.9135 104000 -8414.5444 -8414.5444 -8495.6453 -8495.6453 313.86887 313.86887 23413.841 23413.841 -1350.1785 -1350.1785 Loop time of 24.5749 on 1 procs for 1000 steps with 2000 atoms Performance: 3.516 ns/day, 6.826 hours/ns, 40.692 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.455 | 24.455 | 24.455 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02497 | 0.02497 | 0.02497 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.084594 | 0.084594 | 0.084594 | 0.0 | 0.34 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288.0 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 23397.1176360561 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0