# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8664998710155487*${_u_distance} variable latticeconst_converted equal 2.8664998710155487*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86649987101555 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000329971 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe 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 23553.5178000982 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*1*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5178000982*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5178000982 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8556.2527 -8556.2527 -8632.0001 -8632.0001 293.15 293.15 23553.518 23553.518 3435.0131 3435.0131 1000 -8472.5306 -8472.5306 -8550.4691 -8550.4691 301.63004 301.63004 23484.942 23484.942 -1229.2085 -1229.2085 Loop time of 7.39797 on 1 procs for 1000 steps with 2000 atoms Performance: 11.679 ns/day, 2.055 hours/ns, 135.172 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1442 | 7.1442 | 7.1442 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047341 | 0.047341 | 0.047341 | 0.0 | 0.64 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17422 | 0.17422 | 0.17422 | 0.0 | 2.35 Other | | 0.03217 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8472.5306 -8472.5306 -8550.4691 -8550.4691 301.63004 301.63004 23484.942 23484.942 -1229.2085 -1229.2085 2000 -8476.4061 -8476.4061 -8552.106 -8552.106 292.96662 292.96662 23458.774 23458.774 621.71553 621.71553 Loop time of 7.8073 on 1 procs for 1000 steps with 2000 atoms Performance: 11.067 ns/day, 2.169 hours/ns, 128.085 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5827 | 7.5827 | 7.5827 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047106 | 0.047106 | 0.047106 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 2.12 Other | | 0.01195 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130378 ave 130378 max 130378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130378 Ave neighs/atom = 65.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8476.4061 -8476.4061 -8552.106 -8552.106 292.96662 292.96662 23458.774 23458.774 621.71553 621.71553 3000 -8474.6548 -8474.6548 -8549.8769 -8549.8769 291.1172 291.1172 23456.212 23456.212 521.212 521.212 Loop time of 7.92969 on 1 procs for 1000 steps with 2000 atoms Performance: 10.896 ns/day, 2.203 hours/ns, 126.108 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7271 | 7.7271 | 7.7271 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0672 | 0.0672 | 0.0672 | 0.0 | 0.85 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 1.55 Other | | 0.01204 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130214 ave 130214 max 130214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130214 Ave neighs/atom = 65.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8474.6548 -8474.6548 -8549.8769 -8549.8769 291.1172 291.1172 23456.212 23456.212 521.212 521.212 4000 -8475.1822 -8475.1822 -8550.7081 -8550.7081 292.29288 292.29288 23488.365 23488.365 -1295.0038 -1295.0038 Loop time of 7.17892 on 1 procs for 1000 steps with 2000 atoms Performance: 12.035 ns/day, 1.994 hours/ns, 139.297 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0167 | 7.0167 | 7.0167 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026921 | 0.026921 | 0.026921 | 0.0 | 0.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 1.72 Other | | 0.01201 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130590 ave 130590 max 130590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130590 Ave neighs/atom = 65.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8475.1822 -8475.1822 -8550.7081 -8550.7081 292.29288 292.29288 23488.365 23488.365 -1295.0038 -1295.0038 5000 -8475.2704 -8475.2704 -8548.0662 -8548.0662 281.72721 281.72721 23462.691 23462.691 -288.79017 -288.79017 Loop time of 7.03741 on 1 procs for 1000 steps with 2000 atoms Performance: 12.277 ns/day, 1.955 hours/ns, 142.098 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7899 | 6.7899 | 6.7899 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048378 | 0.048378 | 0.048378 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 2.66 Other | | 0.01204 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130320 ave 130320 max 130320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130320 Ave neighs/atom = 65.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.917269616869, Press = -133.74019531679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8475.2704 -8475.2704 -8548.0662 -8548.0662 281.72721 281.72721 23462.691 23462.691 -288.79017 -288.79017 6000 -8474.1651 -8474.1651 -8548.4191 -8548.4191 287.37069 287.37069 23415.175 23415.175 3078.1231 3078.1231 Loop time of 6.26844 on 1 procs for 1000 steps with 2000 atoms Performance: 13.783 ns/day, 1.741 hours/ns, 159.529 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1 | 6.1 | 6.1 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047437 | 0.047437 | 0.047437 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10923 | 0.10923 | 0.10923 | 0.0 | 1.74 Other | | 0.01176 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130618 ave 130618 max 130618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130618 Ave neighs/atom = 65.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.248296694712, Press = -80.1073052844942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8474.1651 -8474.1651 -8548.4191 -8548.4191 287.37069 287.37069 23415.175 23415.175 3078.1231 3078.1231 7000 -8479.3339 -8479.3339 -8551.5723 -8551.5723 279.5698 279.5698 23446.555 23446.555 1564.4626 1564.4626 Loop time of 7.86109 on 1 procs for 1000 steps with 2000 atoms Performance: 10.991 ns/day, 2.184 hours/ns, 127.209 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6343 | 7.6343 | 7.6343 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027164 | 0.027164 | 0.027164 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18717 | 0.18717 | 0.18717 | 0.0 | 2.38 Other | | 0.01242 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130848 ave 130848 max 130848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130848 Ave neighs/atom = 65.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.813277570261, Press = -44.1807007865558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8479.3339 -8479.3339 -8551.5723 -8551.5723 279.5698 279.5698 23446.555 23446.555 1564.4626 1564.4626 8000 -8473.6715 -8473.6715 -8550.6449 -8550.6449 297.89511 297.89511 23463.93 23463.93 404.41384 404.41384 Loop time of 5.85261 on 1 procs for 1000 steps with 2000 atoms Performance: 14.763 ns/day, 1.626 hours/ns, 170.864 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6561 | 5.6561 | 5.6561 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027609 | 0.027609 | 0.027609 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15668 | 0.15668 | 0.15668 | 0.0 | 2.68 Other | | 0.0122 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130392 ave 130392 max 130392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130392 Ave neighs/atom = 65.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.687804725454, Press = -10.2592365671585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8473.6715 -8473.6715 -8550.6449 -8550.6449 297.89511 297.89511 23463.93 23463.93 404.41384 404.41384 9000 -8477.8886 -8477.8886 -8552.7733 -8552.7733 289.81131 289.81131 23487.728 23487.728 -963.1738 -963.1738 Loop time of 7.80229 on 1 procs for 1000 steps with 2000 atoms Performance: 11.074 ns/day, 2.167 hours/ns, 128.167 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5378 | 7.5378 | 7.5378 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066894 | 0.066894 | 0.066894 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18553 | 0.18553 | 0.18553 | 0.0 | 2.38 Other | | 0.01201 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130354 ave 130354 max 130354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130354 Ave neighs/atom = 65.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.622641241572, Press = 6.13632574710616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8477.8886 -8477.8886 -8552.7733 -8552.7733 289.81131 289.81131 23487.728 23487.728 -963.1738 -963.1738 10000 -8473.9124 -8473.9124 -8550.1405 -8550.1405 295.01068 295.01068 23441.61 23441.61 1834.743 1834.743 Loop time of 5.28432 on 1 procs for 1000 steps with 2000 atoms Performance: 16.350 ns/day, 1.468 hours/ns, 189.239 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1377 | 5.1377 | 5.1377 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10758 | 0.10758 | 0.10758 | 0.0 | 2.04 Other | | 0.01211 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130164 ave 130164 max 130164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130164 Ave neighs/atom = 65.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.464984361875, Press = 8.71877850279521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8473.9124 -8473.9124 -8550.1405 -8550.1405 295.01068 295.01068 23441.61 23441.61 1834.743 1834.743 11000 -8478.4441 -8478.4441 -8551.0778 -8551.0778 281.09993 281.09993 23421.571 23421.571 3440.159 3440.159 Loop time of 5.9825 on 1 procs for 1000 steps with 2000 atoms Performance: 14.442 ns/day, 1.662 hours/ns, 167.154 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7766 | 5.7766 | 5.7766 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047126 | 0.047126 | 0.047126 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12803 | 0.12803 | 0.12803 | 0.0 | 2.14 Other | | 0.03073 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130492 ave 130492 max 130492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130492 Ave neighs/atom = 65.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.469692040633, Press = 2.80647303236465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8478.4441 -8478.4441 -8551.0778 -8551.0778 281.09993 281.09993 23421.571 23421.571 3440.159 3440.159 12000 -8475.3635 -8475.3635 -8549.7346 -8549.7346 287.82389 287.82389 23445.456 23445.456 1478.4483 1478.4483 Loop time of 6.49106 on 1 procs for 1000 steps with 2000 atoms Performance: 13.311 ns/day, 1.803 hours/ns, 154.058 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2633 | 6.2633 | 6.2633 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07694 | 0.07694 | 0.07694 | 0.0 | 1.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 2.14 Other | | 0.01191 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130458 ave 130458 max 130458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130458 Ave neighs/atom = 65.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.854815123913, Press = -0.136670121098706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8475.3635 -8475.3635 -8549.7346 -8549.7346 287.82389 287.82389 23445.456 23445.456 1478.4483 1478.4483 13000 -8472.9369 -8472.9369 -8550.8085 -8550.8085 301.37119 301.37119 23473.352 23473.352 226.26703 226.26703 Loop time of 7.8791 on 1 procs for 1000 steps with 2000 atoms Performance: 10.966 ns/day, 2.189 hours/ns, 126.918 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6735 | 7.6735 | 7.6735 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047083 | 0.047083 | 0.047083 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14636 | 0.14636 | 0.14636 | 0.0 | 1.86 Other | | 0.01218 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130496 ave 130496 max 130496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130496 Ave neighs/atom = 65.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.060406344076, Press = -0.655336144714851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8472.9369 -8472.9369 -8550.8085 -8550.8085 301.37119 301.37119 23473.352 23473.352 226.26703 226.26703 14000 -8475.7684 -8475.7684 -8551.2223 -8551.2223 292.01434 292.01434 23489.472 23489.472 -1125.919 -1125.919 Loop time of 7.90003 on 1 procs for 1000 steps with 2000 atoms Performance: 10.937 ns/day, 2.194 hours/ns, 126.582 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5725 | 7.5725 | 7.5725 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088405 | 0.088405 | 0.088405 | 0.0 | 1.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20675 | 0.20675 | 0.20675 | 0.0 | 2.62 Other | | 0.03237 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 65.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.208077331305, Press = -1.73194373595541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8475.7684 -8475.7684 -8551.2223 -8551.2223 292.01434 292.01434 23489.472 23489.472 -1125.919 -1125.919 15000 -8471.2313 -8471.2313 -8549.3281 -8549.3281 302.24254 302.24254 23468.973 23468.973 -72.598359 -72.598359 Loop time of 6.9761 on 1 procs for 1000 steps with 2000 atoms Performance: 12.385 ns/day, 1.938 hours/ns, 143.346 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7694 | 6.7694 | 6.7694 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0273 | 0.0273 | 0.0273 | 0.0 | 0.39 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.16701 | 0.16701 | 0.16701 | 0.0 | 2.39 Other | | 0.01237 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130194 ave 130194 max 130194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130194 Ave neighs/atom = 65.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.519152574383, Press = -2.35086804506519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8471.2313 -8471.2313 -8549.3281 -8549.3281 302.24254 302.24254 23468.973 23468.973 -72.598359 -72.598359 16000 -8476.4825 -8476.4825 -8551.9291 -8551.9291 291.98607 291.98607 23459.851 23459.851 1339.3233 1339.3233 Loop time of 6.83412 on 1 procs for 1000 steps with 2000 atoms Performance: 12.642 ns/day, 1.898 hours/ns, 146.325 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5976 | 6.5976 | 6.5976 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16605 | 0.16605 | 0.16605 | 0.0 | 2.43 Other | | 0.04362 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130530 ave 130530 max 130530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130530 Ave neighs/atom = 65.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.633622079917, Press = -0.27765138065491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8476.4825 -8476.4825 -8551.9291 -8551.9291 291.98607 291.98607 23459.851 23459.851 1339.3233 1339.3233 17000 -8475.4303 -8475.4303 -8551.1054 -8551.1054 292.87034 292.87034 23435.612 23435.612 2543.9149 2543.9149 Loop time of 7.62185 on 1 procs for 1000 steps with 2000 atoms Performance: 11.336 ns/day, 2.117 hours/ns, 131.202 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.437 | 7.437 | 7.437 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046807 | 0.046807 | 0.046807 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12609 | 0.12609 | 0.12609 | 0.0 | 1.65 Other | | 0.01195 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130314 ave 130314 max 130314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130314 Ave neighs/atom = 65.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.637976604037, Press = -0.37881339165562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8475.4303 -8475.4303 -8551.1054 -8551.1054 292.87034 292.87034 23435.612 23435.612 2543.9149 2543.9149 18000 -8475.5831 -8475.5831 -8551.4817 -8551.4817 293.73524 293.73524 23420.856 23420.856 3332.5672 3332.5672 Loop time of 7.31095 on 1 procs for 1000 steps with 2000 atoms Performance: 11.818 ns/day, 2.031 hours/ns, 136.781 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0651 | 7.0651 | 7.0651 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026762 | 0.026762 | 0.026762 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18695 | 0.18695 | 0.18695 | 0.0 | 2.56 Other | | 0.03208 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130492 ave 130492 max 130492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130492 Ave neighs/atom = 65.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.492773300851, Press = -1.80381089551405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8475.5831 -8475.5831 -8551.4817 -8551.4817 293.73524 293.73524 23420.856 23420.856 3332.5672 3332.5672 19000 -8472.7224 -8472.7224 -8550.0965 -8550.0965 299.44583 299.44583 23424.977 23424.977 3646.893 3646.893 Loop time of 7.44955 on 1 procs for 1000 steps with 2000 atoms Performance: 11.598 ns/day, 2.069 hours/ns, 134.236 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2013 | 7.2013 | 7.2013 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0467 | 0.0467 | 0.0467 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 0.0 | 2.28 Other | | 0.03191 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130514 ave 130514 max 130514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130514 Ave neighs/atom = 65.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.42271841811, Press = -2.3536505794048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8472.7224 -8472.7224 -8550.0965 -8550.0965 299.44583 299.44583 23424.977 23424.977 3646.893 3646.893 20000 -8474.0845 -8474.0845 -8550.3386 -8550.3386 295.11105 295.11105 23436.332 23436.332 2741.2095 2741.2095 Loop time of 7.84235 on 1 procs for 1000 steps with 2000 atoms Performance: 11.017 ns/day, 2.178 hours/ns, 127.513 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6168 | 7.6168 | 7.6168 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066607 | 0.066607 | 0.066607 | 0.0 | 0.85 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.01 Modify | 0.1461 | 0.1461 | 0.1461 | 0.0 | 1.86 Other | | 0.01242 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130490 ave 130490 max 130490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130490 Ave neighs/atom = 65.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.457499804346, Press = 0.194035948515138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8474.0845 -8474.0845 -8550.3386 -8550.3386 295.11105 295.11105 23436.332 23436.332 2741.2095 2741.2095 21000 -8478.7708 -8478.7708 -8553.0319 -8553.0319 287.39832 287.39832 23449.302 23449.302 2105.2232 2105.2232 Loop time of 5.66789 on 1 procs for 1000 steps with 2000 atoms Performance: 15.244 ns/day, 1.574 hours/ns, 176.433 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4798 | 5.4798 | 5.4798 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067343 | 0.067343 | 0.067343 | 0.0 | 1.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10838 | 0.10838 | 0.10838 | 0.0 | 1.91 Other | | 0.01236 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130470 ave 130470 max 130470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130470 Ave neighs/atom = 65.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.418642438807, Press = -0.243508100953667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8478.7708 -8478.7708 -8553.0319 -8553.0319 287.39832 287.39832 23449.302 23449.302 2105.2232 2105.2232 22000 -8474.4812 -8474.4812 -8549.5292 -8549.5292 290.44356 290.44356 23449.474 23449.474 1279.3252 1279.3252 Loop time of 5.36563 on 1 procs for 1000 steps with 2000 atoms Performance: 16.102 ns/day, 1.490 hours/ns, 186.371 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.16 | 5.16 | 5.16 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067391 | 0.067391 | 0.067391 | 0.0 | 1.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12619 | 0.12619 | 0.12619 | 0.0 | 2.35 Other | | 0.01202 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130190 ave 130190 max 130190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130190 Ave neighs/atom = 65.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.427755597692, Press = -3.27535424125635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8474.4812 -8474.4812 -8549.5292 -8549.5292 290.44356 290.44356 23449.474 23449.474 1279.3252 1279.3252 23000 -8475.5831 -8475.5831 -8552.9628 -8552.9628 299.46757 299.46757 23440.949 23440.949 2332.4806 2332.4806 Loop time of 6.18764 on 1 procs for 1000 steps with 2000 atoms Performance: 13.963 ns/day, 1.719 hours/ns, 161.613 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0023 | 6.0023 | 6.0023 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067794 | 0.067794 | 0.067794 | 0.0 | 1.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1057 | 0.1057 | 0.1057 | 0.0 | 1.71 Other | | 0.01177 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130506 ave 130506 max 130506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130506 Ave neighs/atom = 65.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.512494334172, Press = 0.659217405298548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8475.5831 -8475.5831 -8552.9628 -8552.9628 299.46757 299.46757 23440.949 23440.949 2332.4806 2332.4806 24000 -8477.5058 -8477.5058 -8551.5182 -8551.5182 286.43594 286.43594 23474.88 23474.88 -562.52307 -562.52307 Loop time of 6.47228 on 1 procs for 1000 steps with 2000 atoms Performance: 13.349 ns/day, 1.798 hours/ns, 154.505 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2447 | 6.2447 | 6.2447 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047637 | 0.047637 | 0.047637 | 0.0 | 0.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14793 | 0.14793 | 0.14793 | 0.0 | 2.29 Other | | 0.03203 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130416 ave 130416 max 130416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130416 Ave neighs/atom = 65.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.516770929053, Press = -2.49327403133215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8477.5058 -8477.5058 -8551.5182 -8551.5182 286.43594 286.43594 23474.88 23474.88 -562.52307 -562.52307 25000 -8475.7817 -8475.7817 -8550.4237 -8550.4237 288.87226 288.87226 23476.808 23476.808 -743.72872 -743.72872 Loop time of 4.54032 on 1 procs for 1000 steps with 2000 atoms Performance: 19.030 ns/day, 1.261 hours/ns, 220.249 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3914 | 4.3914 | 4.3914 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047883 | 0.047883 | 0.047883 | 0.0 | 1.05 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.088319 | 0.088319 | 0.088319 | 0.0 | 1.95 Other | | 0.01265 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 65.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.543555737235, Press = -4.4402036963891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8475.7817 -8475.7817 -8550.4237 -8550.4237 288.87226 288.87226 23476.808 23476.808 -743.72872 -743.72872 26000 -8474.0907 -8474.0907 -8549.968 -8549.968 293.65293 293.65293 23461.421 23461.421 951.68617 951.68617 Loop time of 6.91707 on 1 procs for 1000 steps with 2000 atoms Performance: 12.491 ns/day, 1.921 hours/ns, 144.570 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6796 | 6.6796 | 6.6796 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19788 | 0.19788 | 0.19788 | 0.0 | 2.86 Other | | 0.01241 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130332 ave 130332 max 130332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130332 Ave neighs/atom = 65.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.45382994751, Press = -4.00202439627891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8474.0907 -8474.0907 -8549.968 -8549.968 293.65293 293.65293 23461.421 23461.421 951.68617 951.68617 27000 -8477.9244 -8477.9244 -8552.402 -8552.402 288.2363 288.2363 23466.207 23466.207 450.02746 450.02746 Loop time of 6.85905 on 1 procs for 1000 steps with 2000 atoms Performance: 12.597 ns/day, 1.905 hours/ns, 145.793 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6519 | 6.6519 | 6.6519 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066885 | 0.066885 | 0.066885 | 0.0 | 0.98 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12743 | 0.12743 | 0.12743 | 0.0 | 1.86 Other | | 0.01281 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130426 ave 130426 max 130426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130426 Ave neighs/atom = 65.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.415803085993, Press = -3.33705669416467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8477.9244 -8477.9244 -8552.402 -8552.402 288.2363 288.2363 23466.207 23466.207 450.02746 450.02746 28000 -8472.3327 -8472.3327 -8548.9451 -8548.9451 296.49809 296.49809 23469.417 23469.417 255.9386 255.9386 Loop time of 5.97221 on 1 procs for 1000 steps with 2000 atoms Performance: 14.467 ns/day, 1.659 hours/ns, 167.442 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7469 | 5.7469 | 5.7469 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066957 | 0.066957 | 0.066957 | 0.0 | 1.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14637 | 0.14637 | 0.14637 | 0.0 | 2.45 Other | | 0.01198 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130296 ave 130296 max 130296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130296 Ave neighs/atom = 65.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.423004311211, Press = -2.44212451057353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8472.3327 -8472.3327 -8548.9451 -8548.9451 296.49809 296.49809 23469.417 23469.417 255.9386 255.9386 29000 -8474.1354 -8474.1354 -8550.2176 -8550.2176 294.44597 294.44597 23494.794 23494.794 -1321.8567 -1321.8567 Loop time of 5.66806 on 1 procs for 1000 steps with 2000 atoms Performance: 15.243 ns/day, 1.574 hours/ns, 176.427 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4827 | 5.4827 | 5.4827 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046928 | 0.046928 | 0.046928 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.086355 | 0.086355 | 0.086355 | 0.0 | 1.52 Other | | 0.05208 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130510 ave 130510 max 130510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130510 Ave neighs/atom = 65.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.436256893734, Press = -1.68494193954802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8474.1354 -8474.1354 -8550.2176 -8550.2176 294.44597 294.44597 23494.794 23494.794 -1321.8567 -1321.8567 30000 -8472.9156 -8472.9156 -8548.7654 -8548.7654 293.54647 293.54647 23488.951 23488.951 -800.45075 -800.45075 Loop time of 7.16295 on 1 procs for 1000 steps with 2000 atoms Performance: 12.062 ns/day, 1.990 hours/ns, 139.607 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8757 | 6.8757 | 6.8757 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046868 | 0.046868 | 0.046868 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20843 | 0.20843 | 0.20843 | 0.0 | 2.91 Other | | 0.03188 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130218 ave 130218 max 130218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130218 Ave neighs/atom = 65.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.516454681826, Press = 1.22098640810702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8472.9156 -8472.9156 -8548.7654 -8548.7654 293.54647 293.54647 23488.951 23488.951 -800.45075 -800.45075 31000 -8475.8455 -8475.8455 -8552.4603 -8552.4603 296.50755 296.50755 23480.67 23480.67 183.15386 183.15386 Loop time of 6.09808 on 1 procs for 1000 steps with 2000 atoms Performance: 14.168 ns/day, 1.694 hours/ns, 163.986 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9133 | 5.9133 | 5.9133 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 0.77 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12618 | 0.12618 | 0.12618 | 0.0 | 2.07 Other | | 0.01174 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130288 ave 130288 max 130288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130288 Ave neighs/atom = 65.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.528632941222, Press = -0.350459363042177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8475.8455 -8475.8455 -8552.4603 -8552.4603 296.50755 296.50755 23480.67 23480.67 183.15386 183.15386 32000 -8471.0389 -8471.0389 -8547.7537 -8547.7537 296.89386 296.89386 23457.391 23457.391 837.18022 837.18022 Loop time of 7.89991 on 1 procs for 1000 steps with 2000 atoms Performance: 10.937 ns/day, 2.194 hours/ns, 126.584 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6628 | 7.6628 | 7.6628 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06717 | 0.06717 | 0.06717 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 1.99 Other | | 0.01267 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130206 ave 130206 max 130206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130206 Ave neighs/atom = 65.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.630937516187, Press = 0.156346980531199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8471.0389 -8471.0389 -8547.7537 -8547.7537 296.89386 296.89386 23457.391 23457.391 837.18022 837.18022 33000 -8476.1519 -8476.1519 -8551.8438 -8551.8438 292.93573 292.93573 23457.251 23457.251 1528.0568 1528.0568 Loop time of 6.16642 on 1 procs for 1000 steps with 2000 atoms Performance: 14.011 ns/day, 1.713 hours/ns, 162.169 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9364 | 5.9364 | 5.9364 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066925 | 0.066925 | 0.066925 | 0.0 | 1.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 2.45 Other | | 0.01189 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130476 ave 130476 max 130476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130476 Ave neighs/atom = 65.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.700427183229, Press = -1.14798249808382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8476.1519 -8476.1519 -8551.8438 -8551.8438 292.93573 292.93573 23457.251 23457.251 1528.0568 1528.0568 34000 -8474.2982 -8474.2982 -8550.1977 -8550.1977 293.73888 293.73888 23483.915 23483.915 -1054.2126 -1054.2126 Loop time of 7.5602 on 1 procs for 1000 steps with 2000 atoms Performance: 11.428 ns/day, 2.100 hours/ns, 132.272 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3338 | 7.3338 | 7.3338 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066819 | 0.066819 | 0.066819 | 0.0 | 0.88 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.95 Other | | 0.01194 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130306 ave 130306 max 130306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130306 Ave neighs/atom = 65.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.692539775274, Press = -1.63935997535997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8474.2982 -8474.2982 -8550.1977 -8550.1977 293.73888 293.73888 23483.915 23483.915 -1054.2126 -1054.2126 35000 -8477.6226 -8477.6226 -8551.6842 -8551.6842 286.62595 286.62595 23517 23517 -3178.3391 -3178.3391 Loop time of 5.60599 on 1 procs for 1000 steps with 2000 atoms Performance: 15.412 ns/day, 1.557 hours/ns, 178.381 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4587 | 5.4587 | 5.4587 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046929 | 0.046929 | 0.046929 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.088292 | 0.088292 | 0.088292 | 0.0 | 1.57 Other | | 0.01199 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130366 ave 130366 max 130366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130366 Ave neighs/atom = 65.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.693361089087, Press = -1.55037405267067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8477.6226 -8477.6226 -8551.6842 -8551.6842 286.62595 286.62595 23517 23517 -3178.3391 -3178.3391 36000 -8473.2571 -8473.2571 -8551.019 -8551.019 300.9463 300.9463 23509.117 23509.117 -2418.9407 -2418.9407 Loop time of 7.67289 on 1 procs for 1000 steps with 2000 atoms Performance: 11.260 ns/day, 2.131 hours/ns, 130.329 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4861 | 7.4861 | 7.4861 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046584 | 0.046584 | 0.046584 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12847 | 0.12847 | 0.12847 | 0.0 | 1.67 Other | | 0.0117 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130080 ave 130080 max 130080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130080 Ave neighs/atom = 65.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.695868287797, Press = -0.312366192395867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8473.2571 -8473.2571 -8551.019 -8551.019 300.9463 300.9463 23509.117 23509.117 -2418.9407 -2418.9407 37000 -8475.9385 -8475.9385 -8550.3228 -8550.3228 287.87518 287.87518 23505.937 23505.937 -2301.2684 -2301.2684 Loop time of 6.63259 on 1 procs for 1000 steps with 2000 atoms Performance: 13.027 ns/day, 1.842 hours/ns, 150.771 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4565 | 6.4565 | 6.4565 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027242 | 0.027242 | 0.027242 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13695 | 0.13695 | 0.13695 | 0.0 | 2.06 Other | | 0.01184 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130204 ave 130204 max 130204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130204 Ave neighs/atom = 65.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.739904914398, Press = 1.8948813542894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8475.9385 -8475.9385 -8550.3228 -8550.3228 287.87518 287.87518 23505.937 23505.937 -2301.2684 -2301.2684 38000 -8477.2838 -8477.2838 -8552.4725 -8552.4725 290.98807 290.98807 23473.896 23473.896 461.61705 461.61705 Loop time of 6.74427 on 1 procs for 1000 steps with 2000 atoms Performance: 12.811 ns/day, 1.873 hours/ns, 148.274 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5811 | 6.5811 | 6.5811 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046058 | 0.046058 | 0.046058 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10538 | 0.10538 | 0.10538 | 0.0 | 1.56 Other | | 0.01172 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130118 ave 130118 max 130118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130118 Ave neighs/atom = 65.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818436392367, Press = 0.583870226415265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8477.2838 -8477.2838 -8552.4725 -8552.4725 290.98807 290.98807 23473.896 23473.896 461.61705 461.61705 39000 -8472.1636 -8472.1636 -8548.4954 -8548.4954 295.41191 295.41191 23468.249 23468.249 -63.885503 -63.885503 Loop time of 6.32776 on 1 procs for 1000 steps with 2000 atoms Performance: 13.654 ns/day, 1.758 hours/ns, 158.034 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1517 | 6.1517 | 6.1517 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026677 | 0.026677 | 0.026677 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11696 | 0.11696 | 0.11696 | 0.0 | 1.85 Other | | 0.0324 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130300 ave 130300 max 130300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130300 Ave neighs/atom = 65.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855986236334, Press = 0.563629320523855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8472.1636 -8472.1636 -8548.4954 -8548.4954 295.41191 295.41191 23468.249 23468.249 -63.885503 -63.885503 40000 -8474.2372 -8474.2372 -8550.4911 -8550.4911 295.1106 295.1106 23504.063 23504.063 -2264.3372 -2264.3372 Loop time of 8.3488 on 1 procs for 1000 steps with 2000 atoms Performance: 10.349 ns/day, 2.319 hours/ns, 119.778 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1355 | 8.1355 | 8.1355 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06604 | 0.06604 | 0.06604 | 0.0 | 0.79 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.13541 | 0.13541 | 0.13541 | 0.0 | 1.62 Other | | 0.01181 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130584 ave 130584 max 130584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130584 Ave neighs/atom = 65.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.962404650835, Press = -0.793718756755698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8474.2372 -8474.2372 -8550.4911 -8550.4911 295.1106 295.1106 23504.063 23504.063 -2264.3372 -2264.3372 41000 -8473.9337 -8473.9337 -8549.6357 -8549.6357 292.97487 292.97487 23519.631 23519.631 -3174.9564 -3174.9564 Loop time of 9.38105 on 1 procs for 1000 steps with 2000 atoms Performance: 9.210 ns/day, 2.606 hours/ns, 106.598 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.118 | 9.118 | 9.118 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065955 | 0.065955 | 0.065955 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18506 | 0.18506 | 0.18506 | 0.0 | 1.97 Other | | 0.01203 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130178 ave 130178 max 130178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130178 Ave neighs/atom = 65.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23472.8212758505 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0