# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1555768325924873*${_u_distance} variable latticeconst_converted equal 3.1555768325924873*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15557683259249 Lattice spacing in x,y,z = 3.15558 3.15558 3.15558 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000230074 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31422.177442676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(1*1*${_u_distance}) variable V0_metal equal 31422.177442676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31422.177442676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31422.177442676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.4164 ghost atom cutoff = 10.4164 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4164 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17405.082 -17405.082 -17480.829 -17480.829 293.15 293.15 31422.177 31422.177 2574.9079 2574.9079 1000 -17327.934 -17327.934 -17406.425 -17406.425 303.76569 303.76569 31516.453 31516.453 2459.9711 2459.9711 Loop time of 29.0523 on 1 procs for 1000 steps with 2000 atoms Performance: 2.974 ns/day, 8.070 hours/ns, 34.421 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.67 | 28.67 | 28.67 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20297 | 0.20297 | 0.20297 | 0.0 | 0.70 Other | | 0.01298 | | | 0.04 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: 612000 ave 612000 max 612000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612000 Ave neighs/atom = 306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17327.934 -17327.934 -17406.425 -17406.425 303.76569 303.76569 31516.453 31516.453 2459.9711 2459.9711 2000 -17329.423 -17329.423 -17404.957 -17404.957 292.32278 292.32278 31554.848 31554.848 -1610.6832 -1610.6832 Loop time of 30.8598 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.572 hours/ns, 32.405 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.411 | 30.411 | 30.411 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25434 | 0.25434 | 0.25434 | 0.0 | 0.82 Other | | 0.09328 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613886 ave 613886 max 613886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613886 Ave neighs/atom = 306.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17329.423 -17329.423 -17404.957 -17404.957 292.32278 292.32278 31554.848 31554.848 -1610.6832 -1610.6832 3000 -17331.035 -17331.035 -17407.19 -17407.19 294.73101 294.73101 31547.323 31547.323 -991.40957 -991.40957 Loop time of 28.5471 on 1 procs for 1000 steps with 2000 atoms Performance: 3.027 ns/day, 7.930 hours/ns, 35.030 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.063 | 28.063 | 28.063 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.53 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29874 | 0.29874 | 0.29874 | 0.0 | 1.05 Other | | 0.03302 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610632 ave 610632 max 610632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610632 Ave neighs/atom = 305.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17331.035 -17331.035 -17407.19 -17407.19 294.73101 294.73101 31547.323 31547.323 -991.40957 -991.40957 4000 -17326.574 -17326.574 -17404.075 -17404.075 299.93636 299.93636 31562.577 31562.577 -2259.7638 -2259.7638 Loop time of 29.9866 on 1 procs for 1000 steps with 2000 atoms Performance: 2.881 ns/day, 8.330 hours/ns, 33.348 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.711 | 29.711 | 29.711 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.54 Other | | 0.01294 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612204 ave 612204 max 612204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612204 Ave neighs/atom = 306.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17326.574 -17326.574 -17404.075 -17404.075 299.93636 299.93636 31562.577 31562.577 -2259.7638 -2259.7638 5000 -17330.943 -17330.943 -17405.745 -17405.745 289.49463 289.49463 31548.294 31548.294 -970.27171 -970.27171 Loop time of 29.3304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.946 ns/day, 8.147 hours/ns, 34.094 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.051 | 29.051 | 29.051 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.42 Other | | 0.03291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611234 ave 611234 max 611234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611234 Ave neighs/atom = 305.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 288.322928653713, Press = 120.999083204083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17330.943 -17330.943 -17405.745 -17405.745 289.49463 289.49463 31548.294 31548.294 -970.27171 -970.27171 6000 -17328.415 -17328.415 -17402.87 -17402.87 288.14921 288.14921 31514.154 31514.154 2912.0944 2912.0944 Loop time of 28.5786 on 1 procs for 1000 steps with 2000 atoms Performance: 3.023 ns/day, 7.939 hours/ns, 34.991 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.288 | 28.288 | 28.288 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040722 | 0.040722 | 0.040722 | 0.0 | 0.14 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20655 | 0.20655 | 0.20655 | 0.0 | 0.72 Other | | 0.04289 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612540 ave 612540 max 612540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612540 Ave neighs/atom = 306.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329304923939, Press = 14.3340576488471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17328.415 -17328.415 -17402.87 -17402.87 288.14921 288.14921 31514.154 31514.154 2912.0944 2912.0944 7000 -17332.697 -17332.697 -17408.01 -17408.01 291.46887 291.46887 31506.526 31506.526 3077.3973 3077.3973 Loop time of 27.8291 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.730 hours/ns, 35.934 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.473 | 27.473 | 27.473 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082731 | 0.082731 | 0.082731 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24039 | 0.24039 | 0.24039 | 0.0 | 0.86 Other | | 0.03287 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613140 ave 613140 max 613140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613140 Ave neighs/atom = 306.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.783637687564, Press = -18.5974810419286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17332.697 -17332.697 -17408.01 -17408.01 291.46887 291.46887 31506.526 31506.526 3077.3973 3077.3973 8000 -17329.495 -17329.495 -17405.12 -17405.12 292.67621 292.67621 31520.782 31520.782 1958.4777 1958.4777 Loop time of 28.4885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.033 ns/day, 7.913 hours/ns, 35.102 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.069 | 28.069 | 28.069 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26567 | 0.26567 | 0.26567 | 0.0 | 0.93 Other | | 0.03288 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613702 ave 613702 max 613702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613702 Ave neighs/atom = 306.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.051449005258, Press = -22.8764978491296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17329.495 -17329.495 -17405.12 -17405.12 292.67621 292.67621 31520.782 31520.782 1958.4777 1958.4777 9000 -17328.224 -17328.224 -17404.554 -17404.554 295.40327 295.40327 31542.703 31542.703 -167.93433 -167.93433 Loop time of 28.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.991 ns/day, 8.024 hours/ns, 34.618 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.507 | 28.507 | 28.507 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20621 | 0.20621 | 0.20621 | 0.0 | 0.71 Other | | 0.03295 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613344 ave 613344 max 613344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613344 Ave neighs/atom = 306.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.392300205606, Press = -21.3467229416589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17328.224 -17328.224 -17404.554 -17404.554 295.40327 295.40327 31542.703 31542.703 -167.93433 -167.93433 10000 -17327.64 -17327.64 -17401.855 -17401.855 287.22019 287.22019 31552.254 31552.254 -934.94967 -934.94967 Loop time of 25.5634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.380 ns/day, 7.101 hours/ns, 39.118 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.265 | 25.265 | 25.265 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040295 | 0.040295 | 0.040295 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20553 | 0.20553 | 0.20553 | 0.0 | 0.80 Other | | 0.05274 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612634 ave 612634 max 612634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612634 Ave neighs/atom = 306.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.266648900879, Press = -19.644395580791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17327.64 -17327.64 -17401.855 -17401.855 287.22019 287.22019 31552.254 31552.254 -934.94967 -934.94967 11000 -17329.521 -17329.521 -17403.791 -17403.791 287.43169 287.43169 31596.614 31596.614 -5795.9521 -5795.9521 Loop time of 27.1539 on 1 procs for 1000 steps with 2000 atoms Performance: 3.182 ns/day, 7.543 hours/ns, 36.827 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.934 | 26.934 | 26.934 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.086197 | 0.086197 | 0.086197 | 0.0 | 0.32 Other | | 0.01291 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611986 ave 611986 max 611986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611986 Ave neighs/atom = 305.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.420710935434, Press = -16.5963332240107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17329.521 -17329.521 -17403.791 -17403.791 287.43169 287.43169 31596.614 31596.614 -5795.9521 -5795.9521 12000 -17331.531 -17331.531 -17406.314 -17406.314 289.41534 289.41534 31562.226 31562.226 -2549.5177 -2549.5177 Loop time of 26.5926 on 1 procs for 1000 steps with 2000 atoms Performance: 3.249 ns/day, 7.387 hours/ns, 37.604 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.283 | 26.283 | 26.283 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1661 | 0.1661 | 0.1661 | 0.0 | 0.62 Other | | 0.04285 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610584 ave 610584 max 610584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610584 Ave neighs/atom = 305.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.588250147498, Press = -3.43330220753883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17331.531 -17331.531 -17406.314 -17406.314 289.41534 289.41534 31562.226 31562.226 -2549.5177 -2549.5177 13000 -17328.22 -17328.22 -17402.574 -17402.574 287.75515 287.75515 31549.166 31549.166 -756.03692 -756.03692 Loop time of 23.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.209 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.865 | 22.865 | 22.865 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079817 | 0.079817 | 0.079817 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18629 | 0.18629 | 0.18629 | 0.0 | 0.80 Other | | 0.0129 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611786 ave 611786 max 611786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611786 Ave neighs/atom = 305.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.744849564436, Press = -0.835545264307666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17328.22 -17328.22 -17402.574 -17402.574 287.75515 287.75515 31549.166 31549.166 -756.03692 -756.03692 14000 -17329.769 -17329.769 -17404.439 -17404.439 288.97871 288.97871 31522.198 31522.198 1894.3104 1894.3104 Loop time of 24.3687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.546 ns/day, 6.769 hours/ns, 41.036 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.08 | 24.08 | 24.08 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099996 | 0.099996 | 0.099996 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.64 Other | | 0.03274 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612220 ave 612220 max 612220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612220 Ave neighs/atom = 306.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.834780460684, Press = 0.203930602221452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17329.769 -17329.769 -17404.439 -17404.439 288.97871 288.97871 31522.198 31522.198 1894.3104 1894.3104 15000 -17324.272 -17324.272 -17402.444 -17402.444 302.53511 302.53511 31520.738 31520.738 2424.7885 2424.7885 Loop time of 24.5957 on 1 procs for 1000 steps with 2000 atoms Performance: 3.513 ns/day, 6.832 hours/ns, 40.658 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.427 | 24.427 | 24.427 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060107 | 0.060107 | 0.060107 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086128 | 0.086128 | 0.086128 | 0.0 | 0.35 Other | | 0.02292 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613800 ave 613800 max 613800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613800 Ave neighs/atom = 306.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160865175956, Press = -5.50067775108763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17324.272 -17324.272 -17402.444 -17402.444 302.53511 302.53511 31520.738 31520.738 2424.7885 2424.7885 16000 -17329.749 -17329.749 -17406.33 -17406.33 296.37864 296.37864 31528.986 31528.986 984.884 984.884 Loop time of 25.1806 on 1 procs for 1000 steps with 2000 atoms Performance: 3.431 ns/day, 6.995 hours/ns, 39.713 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.871 | 24.871 | 24.871 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.66 Other | | 0.03287 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613356 ave 613356 max 613356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613356 Ave neighs/atom = 306.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179847296781, Press = -6.32420043720913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17329.749 -17329.749 -17406.33 -17406.33 296.37864 296.37864 31528.986 31528.986 984.884 984.884 17000 -17326.937 -17326.937 -17403.672 -17403.672 296.97017 296.97017 31544.775 31544.775 -350.73616 -350.73616 Loop time of 24.5509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.820 hours/ns, 40.732 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.291 | 24.291 | 24.291 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060302 | 0.060302 | 0.060302 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16634 | 0.16634 | 0.16634 | 0.0 | 0.68 Other | | 0.03291 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613212 ave 613212 max 613212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613212 Ave neighs/atom = 306.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307234796649, Press = -5.89603024330006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17326.937 -17326.937 -17403.672 -17403.672 296.97017 296.97017 31544.775 31544.775 -350.73616 -350.73616 18000 -17329.908 -17329.908 -17405.776 -17405.776 293.61973 293.61973 31549.952 31549.952 -1159.455 -1159.455 Loop time of 24.8425 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.254 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.463 | 24.463 | 24.463 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20595 | 0.20595 | 0.20595 | 0.0 | 0.83 Other | | 0.07285 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612314 ave 612314 max 612314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612314 Ave neighs/atom = 306.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215198584686, Press = -4.58243841991313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17329.908 -17329.908 -17405.776 -17405.776 293.61973 293.61973 31549.952 31549.952 -1159.455 -1159.455 19000 -17331.567 -17331.567 -17404.379 -17404.379 281.79162 281.79162 31537.751 31537.751 205.25445 205.25445 Loop time of 23.5018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.550 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.302 | 23.302 | 23.302 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080296 | 0.080296 | 0.080296 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.46 Other | | 0.01286 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612258 ave 612258 max 612258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612258 Ave neighs/atom = 306.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264394229431, Press = -3.56324816386125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17331.567 -17331.567 -17404.379 -17404.379 281.79162 281.79162 31537.751 31537.751 205.25445 205.25445 20000 -17328.345 -17328.345 -17402.963 -17402.963 288.77916 288.77916 31540.423 31540.423 149.97443 149.97443 Loop time of 22.8598 on 1 procs for 1000 steps with 2000 atoms Performance: 3.780 ns/day, 6.350 hours/ns, 43.745 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.62 | 22.62 | 22.62 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040135 | 0.040135 | 0.040135 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.187 | 0.187 | 0.187 | 0.0 | 0.82 Other | | 0.01282 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612688 ave 612688 max 612688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612688 Ave neighs/atom = 306.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136373770374, Press = -2.08768394414385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17328.345 -17328.345 -17402.963 -17402.963 288.77916 288.77916 31540.423 31540.423 149.97443 149.97443 21000 -17332.529 -17332.529 -17405.353 -17405.353 281.83554 281.83554 31529.773 31529.773 893.74799 893.74799 Loop time of 22.9922 on 1 procs for 1000 steps with 2000 atoms Performance: 3.758 ns/day, 6.387 hours/ns, 43.493 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.692 | 22.692 | 22.692 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060414 | 0.060414 | 0.060414 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18663 | 0.18663 | 0.18663 | 0.0 | 0.81 Other | | 0.05294 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612588 ave 612588 max 612588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612588 Ave neighs/atom = 306.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.078561897806, Press = -1.11605831299349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17332.529 -17332.529 -17405.353 -17405.353 281.83554 281.83554 31529.773 31529.773 893.74799 893.74799 22000 -17327.678 -17327.678 -17403.956 -17403.956 295.20607 295.20607 31524.273 31524.273 1655.0893 1655.0893 Loop time of 19.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 51.998 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.952 | 18.952 | 18.952 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080266 | 0.080266 | 0.080266 | 0.0 | 0.42 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.18661 | 0.18661 | 0.18661 | 0.0 | 0.97 Other | | 0.0128 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613034 ave 613034 max 613034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613034 Ave neighs/atom = 306.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12177055907, Press = -0.230899726256363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17327.678 -17327.678 -17403.956 -17403.956 295.20607 295.20607 31524.273 31524.273 1655.0893 1655.0893 23000 -17327.241 -17327.241 -17403.433 -17403.433 294.86862 294.86862 31512.86 31512.86 3047.5286 3047.5286 Loop time of 19.6163 on 1 procs for 1000 steps with 2000 atoms Performance: 4.405 ns/day, 5.449 hours/ns, 50.978 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.386 | 19.386 | 19.386 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079941 | 0.079941 | 0.079941 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.097735 | 0.097735 | 0.097735 | 0.0 | 0.50 Other | | 0.05296 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613076 ave 613076 max 613076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613076 Ave neighs/atom = 306.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178846769655, Press = -1.08345974128557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17327.241 -17327.241 -17403.433 -17403.433 294.86862 294.86862 31512.86 31512.86 3047.5286 3047.5286 24000 -17329.192 -17329.192 -17404.441 -17404.441 291.22174 291.22174 31512.455 31512.455 2899.1494 2899.1494 Loop time of 19.5325 on 1 procs for 1000 steps with 2000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.197 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.318 | 19.318 | 19.318 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040507 | 0.040507 | 0.040507 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.82 Other | | 0.01283 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613618 ave 613618 max 613618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613618 Ave neighs/atom = 306.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299556552348, Press = -4.5706908613665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17329.192 -17329.192 -17404.441 -17404.441 291.22174 291.22174 31512.455 31512.455 2899.1494 2899.1494 25000 -17329.242 -17329.242 -17404.929 -17404.929 292.91667 292.91667 31538.464 31538.464 214.61065 214.61065 Loop time of 18.723 on 1 procs for 1000 steps with 2000 atoms Performance: 4.615 ns/day, 5.201 hours/ns, 53.410 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099967 | 0.099967 | 0.099967 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12731 | 0.12731 | 0.12731 | 0.0 | 0.68 Other | | 0.01281 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613698 ave 613698 max 613698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613698 Ave neighs/atom = 306.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.35016007106, Press = -3.66340587571234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17329.242 -17329.242 -17404.929 -17404.929 292.91667 292.91667 31538.464 31538.464 214.61065 214.61065 26000 -17328.034 -17328.034 -17403.01 -17403.01 290.16851 290.16851 31543.213 31543.213 -154.44378 -154.44378 Loop time of 16.5972 on 1 procs for 1000 steps with 2000 atoms Performance: 5.206 ns/day, 4.610 hours/ns, 60.251 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.417 | 16.417 | 16.417 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040006 | 0.040006 | 0.040006 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.77 Other | | 0.0128 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612666 ave 612666 max 612666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612666 Ave neighs/atom = 306.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45782836162, Press = -2.69984827726579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17328.034 -17328.034 -17403.01 -17403.01 290.16851 290.16851 31543.213 31543.213 -154.44378 -154.44378 27000 -17331.441 -17331.441 -17404.905 -17404.905 284.31315 284.31315 31545.435 31545.435 -592.37903 -592.37903 Loop time of 22.2304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.887 ns/day, 6.175 hours/ns, 44.983 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.949 | 21.949 | 21.949 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080956 | 0.080956 | 0.080956 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.66 Other | | 0.05315 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611756 ave 611756 max 611756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611756 Ave neighs/atom = 305.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398632009229, Press = -2.97213710382412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17331.441 -17331.441 -17404.905 -17404.905 284.31315 284.31315 31545.435 31545.435 -592.37903 -592.37903 28000 -17328.438 -17328.438 -17406.174 -17406.174 300.84759 300.84759 31559.992 31559.992 -2257.4193 -2257.4193 Loop time of 23.3781 on 1 procs for 1000 steps with 2000 atoms Performance: 3.696 ns/day, 6.494 hours/ns, 42.775 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.096 | 23.096 | 23.096 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080909 | 0.080909 | 0.080909 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18782 | 0.18782 | 0.18782 | 0.0 | 0.80 Other | | 0.01296 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613026 ave 613026 max 613026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613026 Ave neighs/atom = 306.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.382154329073, Press = -3.57384290577463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17328.438 -17328.438 -17406.174 -17406.174 300.84759 300.84759 31559.992 31559.992 -2257.4193 -2257.4193 29000 -17331.482 -17331.482 -17406.223 -17406.223 289.25245 289.25245 31574.427 31574.427 -3830.2263 -3830.2263 Loop time of 23.2743 on 1 procs for 1000 steps with 2000 atoms Performance: 3.712 ns/day, 6.465 hours/ns, 42.966 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.973 | 22.973 | 22.973 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14731 | 0.14731 | 0.14731 | 0.0 | 0.63 Other | | 0.05293 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611130 ave 611130 max 611130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611130 Ave neighs/atom = 305.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.276171057666, Press = -2.19232596005783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17331.482 -17331.482 -17406.223 -17406.223 289.25245 289.25245 31574.427 31574.427 -3830.2263 -3830.2263 30000 -17328.995 -17328.995 -17405.019 -17405.019 294.22368 294.22368 31555.235 31555.235 -1694.8572 -1694.8572 Loop time of 23.6392 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.303 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.257 | 23.257 | 23.257 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14138 | 0.14138 | 0.14138 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20771 | 0.20771 | 0.20771 | 0.0 | 0.88 Other | | 0.03327 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612156 ave 612156 max 612156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612156 Ave neighs/atom = 306.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317477794702, Press = -1.00861344435319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17328.995 -17328.995 -17405.019 -17405.019 294.22368 294.22368 31555.235 31555.235 -1694.8572 -1694.8572 31000 -17327.576 -17327.576 -17404.047 -17404.047 295.95081 295.95081 31535.084 31535.084 691.73546 691.73546 Loop time of 23.3861 on 1 procs for 1000 steps with 2000 atoms Performance: 3.695 ns/day, 6.496 hours/ns, 42.760 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.085 | 23.085 | 23.085 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18723 | 0.18723 | 0.18723 | 0.0 | 0.80 Other | | 0.01278 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611270 ave 611270 max 611270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611270 Ave neighs/atom = 305.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363213516296, Press = -0.387405432552333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17327.576 -17327.576 -17404.047 -17404.047 295.95081 295.95081 31535.084 31535.084 691.73546 691.73546 32000 -17329.299 -17329.299 -17405.484 -17405.484 294.84497 294.84497 31517.334 31517.334 2201.6054 2201.6054 Loop time of 23.4651 on 1 procs for 1000 steps with 2000 atoms Performance: 3.682 ns/day, 6.518 hours/ns, 42.616 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.203 | 23.203 | 23.203 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060877 | 0.060877 | 0.060877 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16772 | 0.16772 | 0.16772 | 0.0 | 0.71 Other | | 0.03312 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613560 ave 613560 max 613560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613560 Ave neighs/atom = 306.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402290898984, Press = -1.87870710225675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17329.299 -17329.299 -17405.484 -17405.484 294.84497 294.84497 31517.334 31517.334 2201.6054 2201.6054 33000 -17330.023 -17330.023 -17405.394 -17405.394 291.6941 291.6941 31523.545 31523.545 1685.1 1685.1 Loop time of 23.412 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.503 hours/ns, 42.713 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.161 | 23.161 | 23.161 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070936 | 0.070936 | 0.070936 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.63 Other | | 0.03303 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612554 ave 612554 max 612554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612554 Ave neighs/atom = 306.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.333990873757, Press = -2.35994590358755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17330.023 -17330.023 -17405.394 -17405.394 291.6941 291.6941 31523.545 31523.545 1685.1 1685.1 34000 -17330.995 -17330.995 -17405.213 -17405.213 287.23427 287.23427 31524.199 31524.199 1448.7682 1448.7682 Loop time of 23.4772 on 1 procs for 1000 steps with 2000 atoms Performance: 3.680 ns/day, 6.521 hours/ns, 42.594 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.195 | 23.195 | 23.195 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.168 | 0.168 | 0.168 | 0.0 | 0.72 Other | | 0.01305 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613712 ave 613712 max 613712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613712 Ave neighs/atom = 306.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.296459842986, Press = -4.22731039119236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17330.995 -17330.995 -17405.213 -17405.213 287.23427 287.23427 31524.199 31524.199 1448.7682 1448.7682 35000 -17328.051 -17328.051 -17404.84 -17404.84 297.18107 297.18107 31564.714 31564.714 -2541.5556 -2541.5556 Loop time of 23.3654 on 1 procs for 1000 steps with 2000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.798 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.105 | 23.105 | 23.105 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12682 | 0.12682 | 0.12682 | 0.0 | 0.54 Other | | 0.01292 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612274 ave 612274 max 612274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612274 Ave neighs/atom = 306.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.193298318049, Press = -4.15815738676113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17328.051 -17328.051 -17404.84 -17404.84 297.18107 297.18107 31564.714 31564.714 -2541.5556 -2541.5556 36000 -17332.861 -17332.861 -17405.338 -17405.338 280.49484 280.49484 31554.87 31554.87 -1794.6922 -1794.6922 Loop time of 23.3215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.705 ns/day, 6.478 hours/ns, 42.879 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.041 | 23.041 | 23.041 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10086 | 0.10086 | 0.10086 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16696 | 0.16696 | 0.16696 | 0.0 | 0.72 Other | | 0.01299 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612648 ave 612648 max 612648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612648 Ave neighs/atom = 306.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1493760229, Press = -2.31549937990661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17332.861 -17332.861 -17405.338 -17405.338 280.49484 280.49484 31554.87 31554.87 -1794.6922 -1794.6922 37000 -17330.357 -17330.357 -17405.109 -17405.109 289.29866 289.29866 31551.256 31551.256 -1177.8891 -1177.8891 Loop time of 23.3702 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.492 hours/ns, 42.790 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.168 | 23.168 | 23.168 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061088 | 0.061088 | 0.061088 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10814 | 0.10814 | 0.10814 | 0.0 | 0.46 Other | | 0.03293 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611308 ave 611308 max 611308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611308 Ave neighs/atom = 305.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15459120187, Press = -1.46231364119679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17330.357 -17330.357 -17405.109 -17405.109 289.29866 289.29866 31551.256 31551.256 -1177.8891 -1177.8891 38000 -17327.109 -17327.109 -17405.318 -17405.318 302.67574 302.67574 31538.081 31538.081 191.87263 191.87263 Loop time of 23.3872 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.496 hours/ns, 42.759 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.014 | 23.014 | 23.014 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13077 | 0.13077 | 0.13077 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20992 | 0.20992 | 0.20992 | 0.0 | 0.90 Other | | 0.03284 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613102 ave 613102 max 613102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613102 Ave neighs/atom = 306.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120243897226, Press = -1.53216353847687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17327.109 -17327.109 -17405.318 -17405.318 302.67574 302.67574 31538.081 31538.081 191.87263 191.87263 39000 -17331.901 -17331.901 -17405.887 -17405.887 286.33246 286.33246 31529.15 31529.15 981.08593 981.08593 Loop time of 23.3013 on 1 procs for 1000 steps with 2000 atoms Performance: 3.708 ns/day, 6.473 hours/ns, 42.916 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.979 | 22.979 | 22.979 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081073 | 0.081073 | 0.081073 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22845 | 0.22845 | 0.22845 | 0.0 | 0.98 Other | | 0.01297 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611710 ave 611710 max 611710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611710 Ave neighs/atom = 305.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.115531621546, Press = -1.3561169012344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17331.901 -17331.901 -17405.887 -17405.887 286.33246 286.33246 31529.15 31529.15 981.08593 981.08593 40000 -17327.374 -17327.374 -17404.362 -17404.362 297.95323 297.95323 31531.588 31531.588 928.29299 928.29299 Loop time of 23.4146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.708 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.072 | 23.072 | 23.072 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16776 | 0.16776 | 0.16776 | 0.0 | 0.72 Other | | 0.05305 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613474 ave 613474 max 613474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613474 Ave neighs/atom = 306.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114630524387, Press = -2.16714673242838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17327.374 -17327.374 -17404.362 -17404.362 297.95323 297.95323 31531.588 31531.588 928.29299 928.29299 41000 -17328.715 -17328.715 -17404.361 -17404.361 292.76037 292.76037 31551.607 31551.607 -1098.0364 -1098.0364 Loop time of 23.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.444 hours/ns, 43.108 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.9 | 22.9 | 22.9 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07712 | 0.07712 | 0.07712 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18772 | 0.18772 | 0.18772 | 0.0 | 0.81 Other | | 0.03301 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612260 ave 612260 max 612260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612260 Ave neighs/atom = 306.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.106784532153, Press = -2.41971115843941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17328.715 -17328.715 -17404.361 -17404.361 292.76037 292.76037 31551.607 31551.607 -1098.0364 -1098.0364 42000 -17330.649 -17330.649 -17404.667 -17404.667 286.45583 286.45583 31559.228 31559.228 -2123.8794 -2123.8794 Loop time of 21.9577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.542 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.742 | 21.742 | 21.742 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090915 | 0.090915 | 0.090915 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.092335 | 0.092335 | 0.092335 | 0.0 | 0.42 Other | | 0.03271 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612874 ave 612874 max 612874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612874 Ave neighs/atom = 306.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156912522781, Press = -2.24083594765993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17330.649 -17330.649 -17404.667 -17404.667 286.45583 286.45583 31559.228 31559.228 -2123.8794 -2123.8794 43000 -17328.166 -17328.166 -17404.68 -17404.68 296.11819 296.11819 31575.235 31575.235 -3623.3469 -3623.3469 Loop time of 21.5318 on 1 procs for 1000 steps with 2000 atoms Performance: 4.013 ns/day, 5.981 hours/ns, 46.443 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.311 | 21.311 | 21.311 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060415 | 0.060415 | 0.060415 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.50 Other | | 0.05276 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611084 ave 611084 max 611084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611084 Ave neighs/atom = 305.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12573332223, Press = -1.33037581806453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17328.166 -17328.166 -17404.68 -17404.68 296.11819 296.11819 31575.235 31575.235 -3623.3469 -3623.3469 44000 -17333.986 -17333.986 -17408.228 -17408.228 287.32456 287.32456 31562.432 31562.432 -2871.1083 -2871.1083 Loop time of 20.6578 on 1 procs for 1000 steps with 2000 atoms Performance: 4.182 ns/day, 5.738 hours/ns, 48.408 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060382 | 0.060382 | 0.060382 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12794 | 0.12794 | 0.12794 | 0.0 | 0.62 Other | | 0.05294 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611620 ave 611620 max 611620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611620 Ave neighs/atom = 305.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31540.0023464273 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0