# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.882650256156921*${_u_distance} variable latticeconst_converted equal 2.882650256156921*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88265025615692 Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000602007 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 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 23953.8795587494 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23953.8795587494*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23953.8795587494 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7684.2078 -7684.2078 -7759.9552 -7759.9552 293.15 293.15 23953.88 23953.88 3377.598 3377.598 1000 -7607.3466 -7607.3466 -7684.7615 -7684.7615 299.60364 299.60364 24139.624 24139.624 1443.1031 1443.1031 Loop time of 15.6222 on 1 procs for 1000 steps with 2000 atoms Performance: 5.531 ns/day, 4.339 hours/ns, 64.012 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.267 | 15.267 | 15.267 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088719 | 0.088719 | 0.088719 | 0.0 | 0.57 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.22039 | 0.22039 | 0.22039 | 0.0 | 1.41 Other | | 0.04621 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7607.3466 -7607.3466 -7684.7615 -7684.7615 299.60364 299.60364 24139.624 24139.624 1443.1031 1443.1031 2000 -7605.536 -7605.536 -7681.4293 -7681.4293 293.71481 293.71481 24154.618 24154.618 974.96947 974.96947 Loop time of 21.6877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.109 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.391 | 21.391 | 21.391 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050439 | 0.050439 | 0.050439 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.19263 | 0.19263 | 0.19263 | 0.0 | 0.89 Other | | 0.05359 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470022 ave 470022 max 470022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470022 Ave neighs/atom = 235.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7605.536 -7605.536 -7681.4293 -7681.4293 293.71481 293.71481 24154.618 24154.618 974.96947 974.96947 3000 -7609.7041 -7609.7041 -7684.4596 -7684.4596 289.3116 289.3116 24164.896 24164.896 -193.30697 -193.30697 Loop time of 17.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.059 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.295 | 17.295 | 17.295 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063728 | 0.063728 | 0.063728 | 0.0 | 0.36 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.86 Other | | 0.01576 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468396 ave 468396 max 468396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468396 Ave neighs/atom = 234.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7609.7041 -7609.7041 -7684.4596 -7684.4596 289.3116 289.3116 24164.896 24164.896 -193.30697 -193.30697 4000 -7604.8375 -7604.8375 -7681.3113 -7681.3113 295.96162 295.96162 24180.512 24180.512 -526.61544 -526.61544 Loop time of 18.4403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.685 ns/day, 5.122 hours/ns, 54.229 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072729 | 0.072729 | 0.072729 | 0.0 | 0.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.84 Other | | 0.01566 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467890 ave 467890 max 467890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467890 Ave neighs/atom = 233.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7604.8375 -7604.8375 -7681.3113 -7681.3113 295.96162 295.96162 24180.512 24180.512 -526.61544 -526.61544 5000 -7609.718 -7609.718 -7683.8441 -7683.8441 286.87573 286.87573 24200.919 24200.919 -2515.4847 -2515.4847 Loop time of 19.0691 on 1 procs for 1000 steps with 2000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.441 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.723 | 18.723 | 18.723 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069221 | 0.069221 | 0.069221 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24831 | 0.24831 | 0.24831 | 0.0 | 1.30 Other | | 0.02891 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465794 ave 465794 max 465794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465794 Ave neighs/atom = 232.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 290.347775100785, Press = 1112.87380947631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7609.718 -7609.718 -7683.8441 -7683.8441 286.87573 286.87573 24200.919 24200.919 -2515.4847 -2515.4847 6000 -7607.0277 -7607.0277 -7685.0148 -7685.0148 301.8182 301.8182 24223.523 24223.523 -4022.3529 -4022.3529 Loop time of 16.1251 on 1 procs for 1000 steps with 2000 atoms Performance: 5.358 ns/day, 4.479 hours/ns, 62.015 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064793 | 0.064793 | 0.064793 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.95 Other | | 0.02939 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078 ave 6078 max 6078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465456 ave 465456 max 465456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465456 Ave neighs/atom = 232.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.438081587979, Press = 74.0747651394615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7607.0277 -7607.0277 -7685.0148 -7685.0148 301.8182 301.8182 24223.523 24223.523 -4022.3529 -4022.3529 7000 -7607.9995 -7607.9995 -7681.8083 -7681.8083 285.64769 285.64769 24198.757 24198.757 -2082.2611 -2082.2611 Loop time of 14.9825 on 1 procs for 1000 steps with 2000 atoms Performance: 5.767 ns/day, 4.162 hours/ns, 66.744 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.666 | 14.666 | 14.666 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 0.70 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18332 | 0.18332 | 0.18332 | 0.0 | 1.22 Other | | 0.02837 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036 ave 6036 max 6036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464208 ave 464208 max 464208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464208 Ave neighs/atom = 232.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.234525669445, Press = 30.955751668561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7607.9995 -7607.9995 -7681.8083 -7681.8083 285.64769 285.64769 24198.757 24198.757 -2082.2611 -2082.2611 8000 -7607.6097 -7607.6097 -7683.1803 -7683.1803 292.46603 292.46603 24188.933 24188.933 -1525.6791 -1525.6791 Loop time of 16.3632 on 1 procs for 1000 steps with 2000 atoms Performance: 5.280 ns/day, 4.545 hours/ns, 61.113 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.129 | 16.129 | 16.129 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050146 | 0.050146 | 0.050146 | 0.0 | 0.31 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.16855 | 0.16855 | 0.16855 | 0.0 | 1.03 Other | | 0.01585 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465746 ave 465746 max 465746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465746 Ave neighs/atom = 232.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.400008732258, Press = 13.5408619180715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7607.6097 -7607.6097 -7683.1803 -7683.1803 292.46603 292.46603 24188.933 24188.933 -1525.6791 -1525.6791 9000 -7609.4139 -7609.4139 -7685.0289 -7685.0289 292.63786 292.63786 24176.232 24176.232 -1020.199 -1020.199 Loop time of 16.1508 on 1 procs for 1000 steps with 2000 atoms Performance: 5.350 ns/day, 4.486 hours/ns, 61.916 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.891 | 15.891 | 15.891 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057877 | 0.057877 | 0.057877 | 0.0 | 0.36 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.17319 | 0.17319 | 0.17319 | 0.0 | 1.07 Other | | 0.02909 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465894 ave 465894 max 465894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465894 Ave neighs/atom = 232.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 290.951782159728, Press = 7.75909078650299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7609.4139 -7609.4139 -7685.0289 -7685.0289 292.63786 292.63786 24176.232 24176.232 -1020.199 -1020.199 10000 -7606.7487 -7606.7487 -7681.2814 -7681.2814 288.4492 288.4492 24179.029 24179.029 -752.00806 -752.00806 Loop time of 14.9989 on 1 procs for 1000 steps with 2000 atoms Performance: 5.760 ns/day, 4.166 hours/ns, 66.671 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.719 | 14.719 | 14.719 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073152 | 0.073152 | 0.073152 | 0.0 | 0.49 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.27 Other | | 0.01547 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467496 ave 467496 max 467496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467496 Ave neighs/atom = 233.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.361900932132, Press = 0.79087140521977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7606.7487 -7606.7487 -7681.2814 -7681.2814 288.4492 288.4492 24179.029 24179.029 -752.00806 -752.00806 11000 -7604.6328 -7604.6328 -7684.0173 -7684.0173 307.22601 307.22601 24160.703 24160.703 389.12088 389.12088 Loop time of 15.469 on 1 procs for 1000 steps with 2000 atoms Performance: 5.585 ns/day, 4.297 hours/ns, 64.645 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.243 | 15.243 | 15.243 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063602 | 0.063602 | 0.063602 | 0.0 | 0.41 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.134 | 0.134 | 0.134 | 0.0 | 0.87 Other | | 0.02883 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467502 ave 467502 max 467502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467502 Ave neighs/atom = 233.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.590721519818, Press = -1.52210271529939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7604.6328 -7604.6328 -7684.0173 -7684.0173 307.22601 307.22601 24160.703 24160.703 389.12088 389.12088 12000 -7608.8036 -7608.8036 -7684.1051 -7684.1051 291.42457 291.42457 24139.467 24139.467 1573.7155 1573.7155 Loop time of 15.5807 on 1 procs for 1000 steps with 2000 atoms Performance: 5.545 ns/day, 4.328 hours/ns, 64.182 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.311 | 15.311 | 15.311 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062116 | 0.062116 | 0.062116 | 0.0 | 0.40 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.19186 | 0.19186 | 0.19186 | 0.0 | 1.23 Other | | 0.01567 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468252 ave 468252 max 468252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468252 Ave neighs/atom = 234.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.810565510841, Press = 3.09266669004596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7608.8036 -7608.8036 -7684.1051 -7684.1051 291.42457 291.42457 24139.467 24139.467 1573.7155 1573.7155 13000 -7605.6514 -7605.6514 -7681.8921 -7681.8921 295.05937 295.05937 24151.739 24151.739 1251.3588 1251.3588 Loop time of 14.8498 on 1 procs for 1000 steps with 2000 atoms Performance: 5.818 ns/day, 4.125 hours/ns, 67.341 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.625 | 14.625 | 14.625 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077434 | 0.077434 | 0.077434 | 0.0 | 0.52 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.88 Other | | 0.01611 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469800 ave 469800 max 469800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469800 Ave neighs/atom = 234.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.357679145977, Press = 5.84420076451462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7605.6514 -7605.6514 -7681.8921 -7681.8921 295.05937 295.05937 24151.739 24151.739 1251.3588 1251.3588 14000 -7608.8834 -7608.8834 -7684.0062 -7684.0062 290.73298 290.73298 24144.924 24144.924 1163.4287 1163.4287 Loop time of 14.8378 on 1 procs for 1000 steps with 2000 atoms Performance: 5.823 ns/day, 4.122 hours/ns, 67.395 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.615 | 14.615 | 14.615 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049543 | 0.049543 | 0.049543 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15792 | 0.15792 | 0.15792 | 0.0 | 1.06 Other | | 0.01544 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468008 ave 468008 max 468008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468008 Ave neighs/atom = 234.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.348911010095, Press = 9.29271507110061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7608.8834 -7608.8834 -7684.0062 -7684.0062 290.73298 290.73298 24144.924 24144.924 1163.4287 1163.4287 15000 -7606.3367 -7606.3367 -7684.36 -7684.36 301.9581 301.9581 24149.742 24149.742 925.38118 925.38118 Loop time of 14.8721 on 1 procs for 1000 steps with 2000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.240 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.628 | 14.628 | 14.628 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051028 | 0.051028 | 0.051028 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15914 | 0.15914 | 0.15914 | 0.0 | 1.07 Other | | 0.0339 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078 ave 6078 max 6078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468942 ave 468942 max 468942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468942 Ave neighs/atom = 234.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.456807929135, Press = 8.9600860488206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7606.3367 -7606.3367 -7684.36 -7684.36 301.9581 301.9581 24149.742 24149.742 925.38118 925.38118 16000 -7604.1712 -7604.1712 -7681.9688 -7681.9688 301.08456 301.08456 24153.46 24153.46 1054.0052 1054.0052 Loop time of 16.9343 on 1 procs for 1000 steps with 2000 atoms Performance: 5.102 ns/day, 4.704 hours/ns, 59.052 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.678 | 16.678 | 16.678 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055263 | 0.055263 | 0.055263 | 0.0 | 0.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18505 | 0.18505 | 0.18505 | 0.0 | 1.09 Other | | 0.01587 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468912 ave 468912 max 468912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468912 Ave neighs/atom = 234.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.644277702862, Press = 6.81955774106661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7604.1712 -7604.1712 -7681.9688 -7681.9688 301.08456 301.08456 24153.46 24153.46 1054.0052 1054.0052 17000 -7608.8144 -7608.8144 -7683.1003 -7683.1003 287.4941 287.4941 24137.276 24137.276 1831.2795 1831.2795 Loop time of 16.4338 on 1 procs for 1000 steps with 2000 atoms Performance: 5.257 ns/day, 4.565 hours/ns, 60.850 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.111 | 16.111 | 16.111 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07897 | 0.07897 | 0.07897 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22832 | 0.22832 | 0.22832 | 0.0 | 1.39 Other | | 0.01576 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468892 ave 468892 max 468892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468892 Ave neighs/atom = 234.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.882694884428, Press = 8.32089624744172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7608.8144 -7608.8144 -7683.1003 -7683.1003 287.4941 287.4941 24137.276 24137.276 1831.2795 1831.2795 18000 -7608.8187 -7608.8187 -7683.849 -7683.849 290.37467 290.37467 24148.367 24148.367 1039.7667 1039.7667 Loop time of 15.4159 on 1 procs for 1000 steps with 2000 atoms Performance: 5.605 ns/day, 4.282 hours/ns, 64.868 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050594 | 0.050594 | 0.050594 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19119 | 0.19119 | 0.19119 | 0.0 | 1.24 Other | | 0.01566 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469710 ave 469710 max 469710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469710 Ave neighs/atom = 234.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.073948408631, Press = 8.43945672922488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7608.8187 -7608.8187 -7683.849 -7683.849 290.37467 290.37467 24148.367 24148.367 1039.7667 1039.7667 19000 -7609.5221 -7609.5221 -7685.4555 -7685.4555 293.86996 293.86996 24137.7 24137.7 1467.6535 1467.6535 Loop time of 15.3934 on 1 procs for 1000 steps with 2000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.963 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.147 | 15.147 | 15.147 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064563 | 0.064563 | 0.064563 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 1.06 Other | | 0.01858 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468490 ave 468490 max 468490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468490 Ave neighs/atom = 234.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128886769009, Press = 9.99492065514678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7609.5221 -7609.5221 -7685.4555 -7685.4555 293.86996 293.86996 24137.7 24137.7 1467.6535 1467.6535 20000 -7606.8858 -7606.8858 -7681.979 -7681.979 290.61849 290.61849 24158.018 24158.018 523.40273 523.40273 Loop time of 15.1062 on 1 procs for 1000 steps with 2000 atoms Performance: 5.720 ns/day, 4.196 hours/ns, 66.198 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.874 | 14.874 | 14.874 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050747 | 0.050747 | 0.050747 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1634 | 0.1634 | 0.1634 | 0.0 | 1.08 Other | | 0.01783 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470292 ave 470292 max 470292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470292 Ave neighs/atom = 235.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952521335154, Press = 11.4675119730393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7606.8858 -7606.8858 -7681.979 -7681.979 290.61849 290.61849 24158.018 24158.018 523.40273 523.40273 21000 -7608.9042 -7608.9042 -7684.0131 -7684.0131 290.67931 290.67931 24180.533 24180.533 -1243.7202 -1243.7202 Loop time of 15.4355 on 1 procs for 1000 steps with 2000 atoms Performance: 5.597 ns/day, 4.288 hours/ns, 64.786 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.235 | 15.235 | 15.235 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053299 | 0.053299 | 0.053299 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.85 Other | | 0.01595 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468700 ave 468700 max 468700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468700 Ave neighs/atom = 234.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.934672536562, Press = 7.27316882439676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7608.9042 -7608.9042 -7684.0131 -7684.0131 290.67931 290.67931 24180.533 24180.533 -1243.7202 -1243.7202 22000 -7604.2638 -7604.2638 -7682.3555 -7682.3555 302.22301 302.22301 24196.689 24196.689 -1896.2198 -1896.2198 Loop time of 15.2589 on 1 procs for 1000 steps with 2000 atoms Performance: 5.662 ns/day, 4.239 hours/ns, 65.536 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.016 | 15.016 | 15.016 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05185 | 0.05185 | 0.05185 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16892 | 0.16892 | 0.16892 | 0.0 | 1.11 Other | | 0.02183 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467858 ave 467858 max 467858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467858 Ave neighs/atom = 233.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.963223856887, Press = 5.32964969688753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7604.2638 -7604.2638 -7682.3555 -7682.3555 302.22301 302.22301 24196.689 24196.689 -1896.2198 -1896.2198 23000 -7607.3556 -7607.3556 -7683.8081 -7683.8081 295.87909 295.87909 24201.578 24201.578 -2546.3604 -2546.3604 Loop time of 15.1905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.688 ns/day, 4.220 hours/ns, 65.831 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.966 | 14.966 | 14.966 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063209 | 0.063209 | 0.063209 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14632 | 0.14632 | 0.14632 | 0.0 | 0.96 Other | | 0.01536 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466242 ave 466242 max 466242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466242 Ave neighs/atom = 233.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.962111225497, Press = 2.7134044990051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7607.3556 -7607.3556 -7683.8081 -7683.8081 295.87909 295.87909 24201.578 24201.578 -2546.3604 -2546.3604 24000 -7607.2379 -7607.2379 -7683.5603 -7683.5603 295.37546 295.37546 24202.36 24202.36 -2350.7708 -2350.7708 Loop time of 16.7888 on 1 procs for 1000 steps with 2000 atoms Performance: 5.146 ns/day, 4.664 hours/ns, 59.564 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.511 | 16.511 | 16.511 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062995 | 0.062995 | 0.062995 | 0.0 | 0.38 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19869 | 0.19869 | 0.19869 | 0.0 | 1.18 Other | | 0.01561 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466454 ave 466454 max 466454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466454 Ave neighs/atom = 233.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.837759312458, Press = 2.31855319903909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7607.2379 -7607.2379 -7683.5603 -7683.5603 295.37546 295.37546 24202.36 24202.36 -2350.7708 -2350.7708 25000 -7609.0817 -7609.0817 -7683.4344 -7683.4344 287.75265 287.75265 24179.526 24179.526 -1047.5495 -1047.5495 Loop time of 20.8724 on 1 procs for 1000 steps with 2000 atoms Performance: 4.139 ns/day, 5.798 hours/ns, 47.910 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.652 | 20.652 | 20.652 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050682 | 0.050682 | 0.050682 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.74 Other | | 0.0158 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464814 ave 464814 max 464814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464814 Ave neighs/atom = 232.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870400752931, Press = 1.12391588043484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7609.0817 -7609.0817 -7683.4344 -7683.4344 287.75265 287.75265 24179.526 24179.526 -1047.5495 -1047.5495 26000 -7605.7469 -7605.7469 -7680.4978 -7680.4978 289.29371 289.29371 24167.553 24167.553 257.801 257.801 Loop time of 15.6179 on 1 procs for 1000 steps with 2000 atoms Performance: 5.532 ns/day, 4.338 hours/ns, 64.029 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067727 | 0.067727 | 0.067727 | 0.0 | 0.43 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.1745 | 0.1745 | 0.1745 | 0.0 | 1.12 Other | | 0.01542 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467184 ave 467184 max 467184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467184 Ave neighs/atom = 233.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.973636886852, Press = 2.20431612352278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7605.7469 -7605.7469 -7680.4978 -7680.4978 289.29371 289.29371 24167.553 24167.553 257.801 257.801 27000 -7607.5736 -7607.5736 -7683.0633 -7683.0633 292.15299 292.15299 24156.454 24156.454 717.66242 717.66242 Loop time of 14.3521 on 1 procs for 1000 steps with 2000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.676 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051157 | 0.051157 | 0.051157 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17745 | 0.17745 | 0.17745 | 0.0 | 1.24 Other | | 0.01596 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466840 ave 466840 max 466840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466840 Ave neighs/atom = 233.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.959379738106, Press = 3.30629094365397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7607.5736 -7607.5736 -7683.0633 -7683.0633 292.15299 292.15299 24156.454 24156.454 717.66242 717.66242 28000 -7606.7922 -7606.7922 -7682.3872 -7682.3872 292.56026 292.56026 24155.661 24155.661 929.79358 929.79358 Loop time of 14.1641 on 1 procs for 1000 steps with 2000 atoms Performance: 6.100 ns/day, 3.934 hours/ns, 70.601 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.932 | 13.932 | 13.932 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051028 | 0.051028 | 0.051028 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 1.17 Other | | 0.01558 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467486 ave 467486 max 467486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467486 Ave neighs/atom = 233.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.977115007776, Press = 3.03375683447496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7606.7922 -7606.7922 -7682.3872 -7682.3872 292.56026 292.56026 24155.661 24155.661 929.79358 929.79358 29000 -7602.9583 -7602.9583 -7682.2564 -7682.2564 306.89216 306.89216 24146.749 24146.749 1733.3027 1733.3027 Loop time of 15.427 on 1 procs for 1000 steps with 2000 atoms Performance: 5.601 ns/day, 4.285 hours/ns, 64.822 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.224 | 15.224 | 15.224 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050616 | 0.050616 | 0.050616 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.88 Other | | 0.01579 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467366 ave 467366 max 467366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467366 Ave neighs/atom = 233.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.00680476244, Press = 4.69653692937857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7602.9583 -7602.9583 -7682.2564 -7682.2564 306.89216 306.89216 24146.749 24146.749 1733.3027 1733.3027 30000 -7609.7247 -7609.7247 -7683.7304 -7683.7304 286.40972 286.40972 24146.101 24146.101 1174.2675 1174.2675 Loop time of 15.0826 on 1 procs for 1000 steps with 2000 atoms Performance: 5.728 ns/day, 4.190 hours/ns, 66.302 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.832 | 14.832 | 14.832 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050303 | 0.050303 | 0.050303 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18483 | 0.18483 | 0.18483 | 0.0 | 1.23 Other | | 0.0153 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467728 ave 467728 max 467728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467728 Ave neighs/atom = 233.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.022071507476, Press = 5.84265329627056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7609.7247 -7609.7247 -7683.7304 -7683.7304 286.40972 286.40972 24146.101 24146.101 1174.2675 1174.2675 31000 -7606.5878 -7606.5878 -7681.3166 -7681.3166 289.20798 289.20798 24169.716 24169.716 -12.80084 -12.80084 Loop time of 14.0602 on 1 procs for 1000 steps with 2000 atoms Performance: 6.145 ns/day, 3.906 hours/ns, 71.123 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.808 | 13.808 | 13.808 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076474 | 0.076474 | 0.076474 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15959 | 0.15959 | 0.15959 | 0.0 | 1.14 Other | | 0.01562 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094 ave 6094 max 6094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468276 ave 468276 max 468276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468276 Ave neighs/atom = 234.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.002354200552, Press = 4.80950174946531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7606.5878 -7606.5878 -7681.3166 -7681.3166 289.20798 289.20798 24169.716 24169.716 -12.80084 -12.80084 32000 -7607.4324 -7607.4324 -7683.2321 -7683.2321 293.35293 293.35293 24170.292 24170.292 -275.65362 -275.65362 Loop time of 20.5605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.202 ns/day, 5.711 hours/ns, 48.637 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.267 | 20.267 | 20.267 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055068 | 0.055068 | 0.055068 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22225 | 0.22225 | 0.22225 | 0.0 | 1.08 Other | | 0.01613 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466734 ave 466734 max 466734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466734 Ave neighs/atom = 233.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.041795299692, Press = 3.96232284204721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7607.4324 -7607.4324 -7683.2321 -7683.2321 293.35293 293.35293 24170.292 24170.292 -275.65362 -275.65362 33000 -7606.7535 -7606.7535 -7682.9536 -7682.9536 294.90249 294.90249 24185.425 24185.425 -1240.3832 -1240.3832 Loop time of 15.3001 on 1 procs for 1000 steps with 2000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.359 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.058 | 15.058 | 15.058 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083335 | 0.083335 | 0.083335 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13774 | 0.13774 | 0.13774 | 0.0 | 0.90 Other | | 0.02072 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016 ave 6016 max 6016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467046 ave 467046 max 467046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467046 Ave neighs/atom = 233.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133051297324, Press = 2.98573840543963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7606.7535 -7606.7535 -7682.9536 -7682.9536 294.90249 294.90249 24185.425 24185.425 -1240.3832 -1240.3832 34000 -7604.4712 -7604.4712 -7680.4822 -7680.4822 294.17021 294.17021 24198.167 24198.167 -1510.7482 -1510.7482 Loop time of 14.1721 on 1 procs for 1000 steps with 2000 atoms Performance: 6.096 ns/day, 3.937 hours/ns, 70.561 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.956 | 13.956 | 13.956 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063414 | 0.063414 | 0.063414 | 0.0 | 0.45 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.13714 | 0.13714 | 0.13714 | 0.0 | 0.97 Other | | 0.0157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465744 ave 465744 max 465744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465744 Ave neighs/atom = 232.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.145903474776, Press = 2.801638124516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7604.4712 -7604.4712 -7680.4822 -7680.4822 294.17021 294.17021 24198.167 24198.167 -1510.7482 -1510.7482 35000 -7609.3004 -7609.3004 -7682.3442 -7682.3442 282.68727 282.68727 24203.079 24203.079 -2128.1682 -2128.1682 Loop time of 15.5517 on 1 procs for 1000 steps with 2000 atoms Performance: 5.556 ns/day, 4.320 hours/ns, 64.302 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.314 | 15.314 | 15.314 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05149 | 0.05149 | 0.05149 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17005 | 0.17005 | 0.17005 | 0.0 | 1.09 Other | | 0.01629 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464040 ave 464040 max 464040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464040 Ave neighs/atom = 232.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202223704071, Press = 2.68026216345485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7609.3004 -7609.3004 -7682.3442 -7682.3442 282.68727 282.68727 24203.079 24203.079 -2128.1682 -2128.1682 36000 -7607.7714 -7607.7714 -7681.9856 -7681.9856 287.21685 287.21685 24202.533 24202.533 -2109.6194 -2109.6194 Loop time of 14.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 6.130 ns/day, 3.915 hours/ns, 70.945 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.88 | 13.88 | 13.88 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051039 | 0.051039 | 0.051039 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 1.05 Other | | 0.01579 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463524 ave 463524 max 463524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463524 Ave neighs/atom = 231.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179626394608, Press = 1.87293610167685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7607.7714 -7607.7714 -7681.9856 -7681.9856 287.21685 287.21685 24202.533 24202.533 -2109.6194 -2109.6194 37000 -7609.769 -7609.769 -7685.1783 -7685.1783 291.84202 291.84202 24191.131 24191.131 -1984.0244 -1984.0244 Loop time of 13.4763 on 1 procs for 1000 steps with 2000 atoms Performance: 6.411 ns/day, 3.743 hours/ns, 74.205 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.277 | 13.277 | 13.277 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049943 | 0.049943 | 0.049943 | 0.0 | 0.37 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.13389 | 0.13389 | 0.13389 | 0.0 | 0.99 Other | | 0.01561 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056 ave 6056 max 6056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463748 ave 463748 max 463748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463748 Ave neighs/atom = 231.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.073752367813, Press = 0.623220092128238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7609.769 -7609.769 -7685.1783 -7685.1783 291.84202 291.84202 24191.131 24191.131 -1984.0244 -1984.0244 38000 -7605.9432 -7605.9432 -7681.8554 -7681.8554 293.78777 293.78777 24188.088 24188.088 -1259.9907 -1259.9907 Loop time of 17.8202 on 1 procs for 1000 steps with 2000 atoms Performance: 4.848 ns/day, 4.950 hours/ns, 56.116 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.579 | 17.579 | 17.579 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082766 | 0.082766 | 0.082766 | 0.0 | 0.46 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14263 | 0.14263 | 0.14263 | 0.0 | 0.80 Other | | 0.01614 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034 ave 6034 max 6034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465670 ave 465670 max 465670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465670 Ave neighs/atom = 232.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.05097358143, Press = -0.57925297061873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7605.9432 -7605.9432 -7681.8554 -7681.8554 293.78777 293.78777 24188.088 24188.088 -1259.9907 -1259.9907 39000 -7603.3979 -7603.3979 -7681.2793 -7681.2793 301.40916 301.40916 24166.629 24166.629 505.17931 505.17931 Loop time of 16.1261 on 1 procs for 1000 steps with 2000 atoms Performance: 5.358 ns/day, 4.479 hours/ns, 62.011 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 15.834 | 15.834 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071269 | 0.071269 | 0.071269 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.19207 | 0.19207 | 0.19207 | 0.0 | 1.19 Other | | 0.02895 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6026 ave 6026 max 6026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465822 ave 465822 max 465822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465822 Ave neighs/atom = 232.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.055122779676, Press = -0.85387228523293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7603.3979 -7603.3979 -7681.2793 -7681.2793 301.40916 301.40916 24166.629 24166.629 505.17931 505.17931 40000 -7606.4107 -7606.4107 -7682.4863 -7682.4863 294.42064 294.42064 24151.993 24151.993 1179.8956 1179.8956 Loop time of 14.3801 on 1 procs for 1000 steps with 2000 atoms Performance: 6.008 ns/day, 3.994 hours/ns, 69.540 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.151 | 14.151 | 14.151 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075904 | 0.075904 | 0.075904 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13763 | 0.13763 | 0.13763 | 0.0 | 0.96 Other | | 0.01557 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466266 ave 466266 max 466266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466266 Ave neighs/atom = 233.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134708305128, Press = 0.538793613900009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7606.4107 -7606.4107 -7682.4863 -7682.4863 294.42064 294.42064 24151.993 24151.993 1179.8956 1179.8956 41000 -7603.8501 -7603.8501 -7680.9613 -7680.9613 298.42821 298.42821 24154.506 24154.506 1350.1014 1350.1014 Loop time of 15.5057 on 1 procs for 1000 steps with 2000 atoms Performance: 5.572 ns/day, 4.307 hours/ns, 64.492 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089423 | 0.089423 | 0.089423 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19958 | 0.19958 | 0.19958 | 0.0 | 1.29 Other | | 0.01603 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467418 ave 467418 max 467418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467418 Ave neighs/atom = 233.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135912924569, Press = 1.39997787024067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7603.8501 -7603.8501 -7680.9613 -7680.9613 298.42821 298.42821 24154.506 24154.506 1350.1014 1350.1014 42000 -7607.6447 -7607.6447 -7682.3022 -7682.3022 288.93227 288.93227 24144.102 24144.102 1634.4285 1634.4285 Loop time of 15.8467 on 1 procs for 1000 steps with 2000 atoms Performance: 5.452 ns/day, 4.402 hours/ns, 63.105 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063931 | 0.063931 | 0.063931 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.84 Other | | 0.01565 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467062 ave 467062 max 467062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467062 Ave neighs/atom = 233.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177986296673, Press = 1.68461567763455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7607.6447 -7607.6447 -7682.3022 -7682.3022 288.93227 288.93227 24144.102 24144.102 1634.4285 1634.4285 43000 -7602.9267 -7602.9267 -7679.2997 -7679.2997 295.57136 295.57136 24135.9 24135.9 2795.4813 2795.4813 Loop time of 13.5804 on 1 procs for 1000 steps with 2000 atoms Performance: 6.362 ns/day, 3.772 hours/ns, 73.635 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.332 | 13.332 | 13.332 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067927 | 0.067927 | 0.067927 | 0.0 | 0.50 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1645 | 0.1645 | 0.1645 | 0.0 | 1.21 Other | | 0.01567 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467578 ave 467578 max 467578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467578 Ave neighs/atom = 233.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242771476795, Press = 2.44724110905414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7602.9267 -7602.9267 -7679.2997 -7679.2997 295.57136 295.57136 24135.9 24135.9 2795.4813 2795.4813 44000 -7607.0015 -7607.0015 -7682.0237 -7682.0237 290.34365 290.34365 24107.779 24107.779 4230.4023 4230.4023 Loop time of 12.3523 on 1 procs for 1000 steps with 2000 atoms Performance: 6.995 ns/day, 3.431 hours/ns, 80.956 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.155 | 12.155 | 12.155 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049978 | 0.049978 | 0.049978 | 0.0 | 0.40 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13206 | 0.13206 | 0.13206 | 0.0 | 1.07 Other | | 0.01522 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467750 ave 467750 max 467750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467750 Ave neighs/atom = 233.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26647706771, Press = 4.43478451462059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7607.0015 -7607.0015 -7682.0237 -7682.0237 290.34365 290.34365 24107.779 24107.779 4230.4023 4230.4023 45000 -7609.5992 -7609.5992 -7683.4223 -7683.4223 285.70292 285.70292 24148.256 24148.256 1195.0524 1195.0524 Loop time of 13.8038 on 1 procs for 1000 steps with 2000 atoms Performance: 6.259 ns/day, 3.834 hours/ns, 72.444 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.582 | 13.582 | 13.582 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071891 | 0.071891 | 0.071891 | 0.0 | 0.52 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.97 Other | | 0.01577 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469532 ave 469532 max 469532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469532 Ave neighs/atom = 234.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263536579272, Press = 3.4511655042857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7609.5992 -7609.5992 -7683.4223 -7683.4223 285.70292 285.70292 24148.256 24148.256 1195.0524 1195.0524 46000 -7606.0528 -7606.0528 -7681.1953 -7681.1953 290.8093 290.8093 24157.216 24157.216 973.38768 973.38768 Loop time of 13.118 on 1 procs for 1000 steps with 2000 atoms Performance: 6.586 ns/day, 3.644 hours/ns, 76.231 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063115 | 0.063115 | 0.063115 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.92 Other | | 0.01553 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6039 ave 6039 max 6039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467636 ave 467636 max 467636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467636 Ave neighs/atom = 233.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28558370051, Press = 3.18238712417337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7606.0528 -7606.0528 -7681.1953 -7681.1953 290.8093 290.8093 24157.216 24157.216 973.38768 973.38768 47000 -7604.3302 -7604.3302 -7680.9148 -7680.9148 296.39052 296.39052 24174.52 24174.52 -73.675236 -73.675236 Loop time of 13.9767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.182 ns/day, 3.882 hours/ns, 71.548 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.768 | 13.768 | 13.768 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061655 | 0.061655 | 0.061655 | 0.0 | 0.44 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.13132 | 0.13132 | 0.13132 | 0.0 | 0.94 Other | | 0.01556 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467680 ave 467680 max 467680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467680 Ave neighs/atom = 233.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280043008335, Press = 2.85840323135126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7604.3302 -7604.3302 -7680.9148 -7680.9148 296.39052 296.39052 24174.52 24174.52 -73.675236 -73.675236 48000 -7608.1463 -7608.1463 -7683.9021 -7683.9021 293.18308 293.18308 24174.388 24174.388 -591.98939 -591.98939 Loop time of 12.2518 on 1 procs for 1000 steps with 2000 atoms Performance: 7.052 ns/day, 3.403 hours/ns, 81.621 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.062 | 12.062 | 12.062 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050236 | 0.050236 | 0.050236 | 0.0 | 0.41 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.12412 | 0.12412 | 0.12412 | 0.0 | 1.01 Other | | 0.01519 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466348 ave 466348 max 466348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466348 Ave neighs/atom = 233.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347530952105, Press = 2.58036393371532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7608.1463 -7608.1463 -7683.9021 -7683.9021 293.18308 293.18308 24174.388 24174.388 -591.98939 -591.98939 49000 -7606.3837 -7606.3837 -7681.274 -7681.274 289.83303 289.83303 24213.326 24213.326 -2914.5813 -2914.5813 Loop time of 15.802 on 1 procs for 1000 steps with 2000 atoms Performance: 5.468 ns/day, 4.389 hours/ns, 63.283 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.587 | 15.587 | 15.587 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051539 | 0.051539 | 0.051539 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.93 Other | | 0.01575 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466844 ave 466844 max 466844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466844 Ave neighs/atom = 233.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342857253337, Press = 3.36934284227823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7606.3837 -7606.3837 -7681.274 -7681.274 289.83303 289.83303 24213.326 24213.326 -2914.5813 -2914.5813 50000 -7607.8145 -7607.8145 -7683.2162 -7683.2162 291.81218 291.81218 24218.928 24218.928 -3594.7607 -3594.7607 Loop time of 13.1332 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.143 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050847 | 0.050847 | 0.050847 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.93 Other | | 0.01546 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464938 ave 464938 max 464938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464938 Ave neighs/atom = 232.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274286858621, Press = 2.24263897347696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7607.8145 -7607.8145 -7683.2162 -7683.2162 291.81218 291.81218 24218.928 24218.928 -3594.7607 -3594.7607 51000 -7607.8348 -7607.8348 -7682.3254 -7682.3254 288.28654 288.28654 24190.346 24190.346 -1560.3531 -1560.3531 Loop time of 12.0436 on 1 procs for 1000 steps with 2000 atoms Performance: 7.174 ns/day, 3.345 hours/ns, 83.032 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063996 | 0.063996 | 0.063996 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 1.01 Other | | 0.01582 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464766 ave 464766 max 464766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464766 Ave neighs/atom = 232.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266581491242, Press = 1.66777433937573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7607.8348 -7607.8348 -7682.3254 -7682.3254 288.28654 288.28654 24190.346 24190.346 -1560.3531 -1560.3531 52000 -7604.7729 -7604.7729 -7681.324 -7681.324 296.26064 296.26064 24192.286 24192.286 -1548.5206 -1548.5206 Loop time of 11.5254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.496 ns/day, 3.201 hours/ns, 86.765 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.346 | 11.346 | 11.346 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04831 | 0.04831 | 0.04831 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11639 | 0.11639 | 0.11639 | 0.0 | 1.01 Other | | 0.01465 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466094 ave 466094 max 466094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466094 Ave neighs/atom = 233.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.290761176022, Press = 1.3194924096509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7604.7729 -7604.7729 -7681.324 -7681.324 296.26064 296.26064 24192.286 24192.286 -1548.5206 -1548.5206 53000 -7608.6948 -7608.6948 -7682.9267 -7682.9267 287.28526 287.28526 24177.74 24177.74 -918.40794 -918.40794 Loop time of 12.3566 on 1 procs for 1000 steps with 2000 atoms Performance: 6.992 ns/day, 3.432 hours/ns, 80.929 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.172 | 12.172 | 12.172 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049813 | 0.049813 | 0.049813 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1195 | 0.1195 | 0.1195 | 0.0 | 0.97 Other | | 0.01535 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056 ave 6056 max 6056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466150 ave 466150 max 466150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466150 Ave neighs/atom = 233.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274176540397, Press = 0.830139145358271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7608.6948 -7608.6948 -7682.9267 -7682.9267 287.28526 287.28526 24177.74 24177.74 -918.40794 -918.40794 54000 -7607.09 -7607.09 -7683.3403 -7683.3403 295.0965 295.0965 24177.289 24177.289 -894.16701 -894.16701 Loop time of 11.9885 on 1 procs for 1000 steps with 2000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.413 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.798 | 11.798 | 11.798 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049975 | 0.049975 | 0.049975 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12477 | 0.12477 | 0.12477 | 0.0 | 1.04 Other | | 0.01543 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467498 ave 467498 max 467498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467498 Ave neighs/atom = 233.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241539620583, Press = 0.628232895992767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7607.09 -7607.09 -7683.3403 -7683.3403 295.0965 295.0965 24177.289 24177.289 -894.16701 -894.16701 55000 -7602.9025 -7602.9025 -7680.1343 -7680.1343 298.89536 298.89536 24186.448 24186.448 -940.30732 -940.30732 Loop time of 12.1421 on 1 procs for 1000 steps with 2000 atoms Performance: 7.116 ns/day, 3.373 hours/ns, 82.358 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.952 | 11.952 | 11.952 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051066 | 0.051066 | 0.051066 | 0.0 | 0.42 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 1.02 Other | | 0.01605 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6057 ave 6057 max 6057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467880 ave 467880 max 467880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467880 Ave neighs/atom = 233.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239735529738, Press = -0.304999439841323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7602.9025 -7602.9025 -7680.1343 -7680.1343 298.89536 298.89536 24186.448 24186.448 -940.30732 -940.30732 56000 -7607.0349 -7607.0349 -7682.5478 -7682.5478 292.24274 292.24274 24150.833 24150.833 957.81374 957.81374 Loop time of 12.2466 on 1 procs for 1000 steps with 2000 atoms Performance: 7.055 ns/day, 3.402 hours/ns, 81.655 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052863 | 0.052863 | 0.052863 | 0.0 | 0.43 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.13475 | 0.13475 | 0.13475 | 0.0 | 1.10 Other | | 0.01556 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6017 ave 6017 max 6017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466934 ave 466934 max 466934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466934 Ave neighs/atom = 233.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 24166.8608668986 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0