# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430949777364731*${_u_distance} variable latticeconst_converted equal 5.430949777364731*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43094977736473 Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000803947 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160187.033967556 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.033967556/(1*1*${_u_distance}) variable V0_metal equal 160187.033967556/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160187.033967556*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160187.033967556 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -34388.097 -34388.097 -34691.2 -34691.2 293.15 293.15 160187.03 160187.03 2021.0735 2021.0735 1000 -34059.289 -34059.289 -34373.892 -34373.892 304.27227 304.27227 160698.4 160698.4 467.54566 467.54566 Loop time of 88.0082 on 1 procs for 1000 steps with 8000 atoms Performance: 0.982 ns/day, 24.447 hours/ns, 11.363 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.094 | 87.094 | 87.094 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072934 | 0.072934 | 0.072934 | 0.0 | 0.08 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.78425 | 0.78425 | 0.78425 | 0.0 | 0.89 Other | | 0.05651 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -34059.289 -34059.289 -34373.892 -34373.892 304.27227 304.27227 160698.4 160698.4 467.54566 467.54566 2000 -34090.938 -34090.938 -34380.587 -34380.587 280.13805 280.13805 160768.15 160768.15 -208.11641 -208.11641 Loop time of 96.4288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.896 ns/day, 26.786 hours/ns, 10.370 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.449 | 95.449 | 95.449 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.75033 | 0.75033 | 0.75033 | 0.0 | 0.78 Other | | 0.07606 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274878 ave 274878 max 274878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274878 Ave neighs/atom = 34.3597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -34090.938 -34090.938 -34380.587 -34380.587 280.13805 280.13805 160768.15 160768.15 -208.11641 -208.11641 3000 -34078.856 -34078.856 -34384.439 -34384.439 295.54866 295.54866 160844.85 160844.85 -692.88803 -692.88803 Loop time of 97.0114 on 1 procs for 1000 steps with 8000 atoms Performance: 0.891 ns/day, 26.948 hours/ns, 10.308 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.073 | 96.073 | 96.073 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093142 | 0.093142 | 0.093142 | 0.0 | 0.10 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.80938 | 0.80938 | 0.80938 | 0.0 | 0.83 Other | | 0.03611 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274508 ave 274508 max 274508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274508 Ave neighs/atom = 34.3135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -34078.856 -34078.856 -34384.439 -34384.439 295.54866 295.54866 160844.85 160844.85 -692.88803 -692.88803 4000 -34081.184 -34081.184 -34384.588 -34384.588 293.44197 293.44197 160786.55 160786.55 -306.66269 -306.66269 Loop time of 95.6144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.904 ns/day, 26.560 hours/ns, 10.459 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.684 | 94.684 | 94.684 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20739 | 0.20739 | 0.20739 | 0.0 | 0.22 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.64738 | 0.64738 | 0.64738 | 0.0 | 0.68 Other | | 0.07604 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274474 ave 274474 max 274474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274474 Ave neighs/atom = 34.3092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -34081.184 -34081.184 -34384.588 -34384.588 293.44197 293.44197 160786.55 160786.55 -306.66269 -306.66269 5000 -34082.956 -34082.956 -34380.955 -34380.955 288.21365 288.21365 160632 160632 644.86764 644.86764 Loop time of 95.4338 on 1 procs for 1000 steps with 8000 atoms Performance: 0.905 ns/day, 26.509 hours/ns, 10.478 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.518 | 94.518 | 94.518 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.74609 | 0.74609 | 0.74609 | 0.0 | 0.78 Other | | 0.03614 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274684 ave 274684 max 274684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274684 Ave neighs/atom = 34.3355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.83503066062, Press = -308.344192143596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -34082.956 -34082.956 -34380.955 -34380.955 288.21365 288.21365 160632 160632 644.86764 644.86764 6000 -34077.228 -34077.228 -34390.612 -34390.612 303.09388 303.09388 160679.38 160679.38 458.6643 458.6643 Loop time of 92.7604 on 1 procs for 1000 steps with 8000 atoms Performance: 0.931 ns/day, 25.767 hours/ns, 10.780 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.913 | 91.913 | 91.913 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073691 | 0.073691 | 0.073691 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.67788 | 0.67788 | 0.67788 | 0.0 | 0.73 Other | | 0.09609 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274864 ave 274864 max 274864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274864 Ave neighs/atom = 34.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765572517722, Press = -17.4485542729113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -34077.228 -34077.228 -34390.612 -34390.612 303.09388 303.09388 160679.38 160679.38 458.6643 458.6643 7000 -34087.061 -34087.061 -34393.215 -34393.215 296.10135 296.10135 160713.05 160713.05 190.25583 190.25583 Loop time of 94.8622 on 1 procs for 1000 steps with 8000 atoms Performance: 0.911 ns/day, 26.351 hours/ns, 10.542 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.939 | 93.939 | 93.939 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 0.12 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.69228 | 0.69228 | 0.69228 | 0.0 | 0.73 Other | | 0.1159 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274386 ave 274386 max 274386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274386 Ave neighs/atom = 34.2983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.065730511953, Press = -2.46222538331386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -34087.061 -34087.061 -34393.215 -34393.215 296.10135 296.10135 160713.05 160713.05 190.25583 190.25583 8000 -34079.43 -34079.43 -34380.946 -34380.946 291.61521 291.61521 160812.29 160812.29 -444.50356 -444.50356 Loop time of 94.9551 on 1 procs for 1000 steps with 8000 atoms Performance: 0.910 ns/day, 26.376 hours/ns, 10.531 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.879 | 93.879 | 93.879 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.14 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.86747 | 0.86747 | 0.86747 | 0.0 | 0.91 Other | | 0.07597 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274402 ave 274402 max 274402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274402 Ave neighs/atom = 34.3002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.099126993571, Press = -4.5643184055901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -34079.43 -34079.43 -34380.946 -34380.946 291.61521 291.61521 160812.29 160812.29 -444.50356 -444.50356 9000 -34084.332 -34084.332 -34386.507 -34386.507 292.25277 292.25277 160806.67 160806.67 -366.91246 -366.91246 Loop time of 90.6519 on 1 procs for 1000 steps with 8000 atoms Performance: 0.953 ns/day, 25.181 hours/ns, 11.031 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.759 | 89.759 | 89.759 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.69126 | 0.69126 | 0.69126 | 0.0 | 0.76 Other | | 0.05625 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274804 ave 274804 max 274804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274804 Ave neighs/atom = 34.3505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.06267739534, Press = -7.03850658353093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -34084.332 -34084.332 -34386.507 -34386.507 292.25277 292.25277 160806.67 160806.67 -366.91246 -366.91246 10000 -34079.673 -34079.673 -34387.561 -34387.561 297.77774 297.77774 160814.28 160814.28 -453.00641 -453.00641 Loop time of 81.1594 on 1 procs for 1000 steps with 8000 atoms Performance: 1.065 ns/day, 22.544 hours/ns, 12.321 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.254 | 80.254 | 80.254 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 0.14 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.73292 | 0.73292 | 0.73292 | 0.0 | 0.90 Other | | 0.05722 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274492 ave 274492 max 274492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274492 Ave neighs/atom = 34.3115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128726109812, Press = -7.47092103496369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -34079.673 -34079.673 -34387.561 -34387.561 297.77774 297.77774 160814.28 160814.28 -453.00641 -453.00641 11000 -34082.703 -34082.703 -34380.05 -34380.05 287.58274 287.58274 160641.03 160641.03 665.42898 665.42898 Loop time of 74.7172 on 1 procs for 1000 steps with 8000 atoms Performance: 1.156 ns/day, 20.755 hours/ns, 13.384 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.957 | 73.957 | 73.957 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094379 | 0.094379 | 0.094379 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.58847 | 0.58847 | 0.58847 | 0.0 | 0.79 Other | | 0.07709 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274588 ave 274588 max 274588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274588 Ave neighs/atom = 34.3235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.976343805742, Press = -7.31680046698659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -34082.703 -34082.703 -34380.05 -34380.05 287.58274 287.58274 160641.03 160641.03 665.42898 665.42898 12000 -34084.23 -34084.23 -34385.469 -34385.469 291.34662 291.34662 160645.87 160645.87 547.65678 547.65678 Loop time of 77.9231 on 1 procs for 1000 steps with 8000 atoms Performance: 1.109 ns/day, 21.645 hours/ns, 12.833 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.17 | 77.17 | 77.17 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13554 | 0.13554 | 0.13554 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.5394 | 0.5394 | 0.5394 | 0.0 | 0.69 Other | | 0.07774 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275020 ave 275020 max 275020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275020 Ave neighs/atom = 34.3775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135703591268, Press = -2.84662205868269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -34084.23 -34084.23 -34385.469 -34385.469 291.34662 291.34662 160645.87 160645.87 547.65678 547.65678 13000 -34073.539 -34073.539 -34379.852 -34379.852 296.25419 296.25419 160730.84 160730.84 88.891833 88.891833 Loop time of 73.5677 on 1 procs for 1000 steps with 8000 atoms Performance: 1.174 ns/day, 20.435 hours/ns, 13.593 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.885 | 72.885 | 72.885 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055239 | 0.055239 | 0.055239 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55929 | 0.55929 | 0.55929 | 0.0 | 0.76 Other | | 0.06763 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274724 ave 274724 max 274724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274724 Ave neighs/atom = 34.3405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282461341624, Press = -2.50050910084731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -34073.539 -34073.539 -34379.852 -34379.852 296.25419 296.25419 160730.84 160730.84 88.891833 88.891833 14000 -34083.417 -34083.417 -34390.978 -34390.978 297.46162 297.46162 160702.78 160702.78 270.67124 270.67124 Loop time of 75.1632 on 1 procs for 1000 steps with 8000 atoms Performance: 1.149 ns/day, 20.879 hours/ns, 13.304 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.476 | 74.476 | 74.476 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076123 | 0.076123 | 0.076123 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55313 | 0.55313 | 0.55313 | 0.0 | 0.74 Other | | 0.05808 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274566 ave 274566 max 274566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274566 Ave neighs/atom = 34.3207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.315560566778, Press = -1.07317827800076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -34083.417 -34083.417 -34390.978 -34390.978 297.46162 297.46162 160702.78 160702.78 270.67124 270.67124 15000 -34076.143 -34076.143 -34375.931 -34375.931 289.94371 289.94371 160930.08 160930.08 -1189.8592 -1189.8592 Loop time of 71.9926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.200 ns/day, 19.998 hours/ns, 13.890 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.154 | 71.154 | 71.154 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.22 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.62385 | 0.62385 | 0.62385 | 0.0 | 0.87 Other | | 0.05771 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274636 ave 274636 max 274636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274636 Ave neighs/atom = 34.3295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403562195946, Press = -0.420686654038481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -34076.143 -34076.143 -34375.931 -34375.931 289.94371 289.94371 160930.08 160930.08 -1189.8592 -1189.8592 16000 -34084.366 -34084.366 -34384.83 -34384.83 290.59718 290.59718 160936.33 160936.33 -1172.427 -1172.427 Loop time of 70.6505 on 1 procs for 1000 steps with 8000 atoms Performance: 1.223 ns/day, 19.625 hours/ns, 14.154 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.935 | 69.935 | 69.935 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52091 | 0.52091 | 0.52091 | 0.0 | 0.74 Other | | 0.07782 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274718 ave 274718 max 274718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274718 Ave neighs/atom = 34.3398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480565282759, Press = -2.81474560279531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -34084.366 -34084.366 -34384.83 -34384.83 290.59718 290.59718 160936.33 160936.33 -1172.427 -1172.427 17000 -34080.434 -34080.434 -34380.318 -34380.318 290.03595 290.03595 160799.73 160799.73 -374.2345 -374.2345 Loop time of 68.3187 on 1 procs for 1000 steps with 8000 atoms Performance: 1.265 ns/day, 18.977 hours/ns, 14.637 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.553 | 67.553 | 67.553 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13607 | 0.13607 | 0.13607 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56136 | 0.56136 | 0.56136 | 0.0 | 0.82 Other | | 0.06787 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274414 ave 274414 max 274414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274414 Ave neighs/atom = 34.3017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.49441098557, Press = -3.37063435735156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -34080.434 -34080.434 -34380.318 -34380.318 290.03595 290.03595 160799.73 160799.73 -374.2345 -374.2345 18000 -34085.138 -34085.138 -34379.785 -34379.785 284.97251 284.97251 160676.45 160676.45 449.40928 449.40928 Loop time of 70.5395 on 1 procs for 1000 steps with 8000 atoms Performance: 1.225 ns/day, 19.594 hours/ns, 14.176 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.731 | 69.731 | 69.731 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.65365 | 0.65365 | 0.65365 | 0.0 | 0.93 Other | | 0.03801 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274716 ave 274716 max 274716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274716 Ave neighs/atom = 34.3395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.453753505643, Press = -2.56897497869681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -34085.138 -34085.138 -34379.785 -34379.785 284.97251 284.97251 160676.45 160676.45 449.40928 449.40928 19000 -34081.679 -34081.679 -34388.174 -34388.174 296.43085 296.43085 160696.31 160696.31 296.96487 296.96487 Loop time of 69.5633 on 1 procs for 1000 steps with 8000 atoms Performance: 1.242 ns/day, 19.323 hours/ns, 14.375 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.7 | 68.7 | 68.7 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098068 | 0.098068 | 0.098068 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68561 | 0.68561 | 0.68561 | 0.0 | 0.99 Other | | 0.07938 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274664 ave 274664 max 274664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274664 Ave neighs/atom = 34.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.474818762792, Press = -1.59945535645093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -34081.679 -34081.679 -34388.174 -34388.174 296.43085 296.43085 160696.31 160696.31 296.96487 296.96487 20000 -34079.918 -34079.918 -34388.477 -34388.477 298.42717 298.42717 160692.38 160692.38 413.9495 413.9495 Loop time of 66.5015 on 1 procs for 1000 steps with 8000 atoms Performance: 1.299 ns/day, 18.473 hours/ns, 15.037 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.744 | 65.744 | 65.744 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056456 | 0.056456 | 0.056456 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.64168 | 0.64168 | 0.64168 | 0.0 | 0.96 Other | | 0.05919 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274568 ave 274568 max 274568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274568 Ave neighs/atom = 34.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.433690195305, Press = -1.0291917173996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -34079.918 -34079.918 -34388.477 -34388.477 298.42717 298.42717 160692.38 160692.38 413.9495 413.9495 21000 -34084.344 -34084.344 -34385.254 -34385.254 291.02891 291.02891 160726.34 160726.34 123.85168 123.85168 Loop time of 65.2916 on 1 procs for 1000 steps with 8000 atoms Performance: 1.323 ns/day, 18.137 hours/ns, 15.316 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.733 | 64.733 | 64.733 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076782 | 0.076782 | 0.076782 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44318 | 0.44318 | 0.44318 | 0.0 | 0.68 Other | | 0.03889 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274412 ave 274412 max 274412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274412 Ave neighs/atom = 34.3015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41859706854, Press = 0.0404679724254868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -34084.344 -34084.344 -34385.254 -34385.254 291.02891 291.02891 160726.34 160726.34 123.85168 123.85168 22000 -34081.604 -34081.604 -34382.912 -34382.912 291.41366 291.41366 160956.83 160956.83 -1363.1899 -1363.1899 Loop time of 67.3607 on 1 procs for 1000 steps with 8000 atoms Performance: 1.283 ns/day, 18.711 hours/ns, 14.845 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.798 | 66.798 | 66.798 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056655 | 0.056655 | 0.056655 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44743 | 0.44743 | 0.44743 | 0.0 | 0.66 Other | | 0.05866 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274598 ave 274598 max 274598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274598 Ave neighs/atom = 34.3248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.462616299153, Press = -0.532878109597069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -34081.604 -34081.604 -34382.912 -34382.912 291.41366 291.41366 160956.83 160956.83 -1363.1899 -1363.1899 23000 -34083.351 -34083.351 -34383.799 -34383.799 290.58243 290.58243 160798.52 160798.52 -333.09185 -333.09185 Loop time of 65.1737 on 1 procs for 1000 steps with 8000 atoms Performance: 1.326 ns/day, 18.104 hours/ns, 15.344 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.384 | 64.384 | 64.384 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12728 | 0.12728 | 0.12728 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58317 | 0.58317 | 0.58317 | 0.0 | 0.89 Other | | 0.07871 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274476 ave 274476 max 274476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274476 Ave neighs/atom = 34.3095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460095081165, Press = -1.37300684661837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -34083.351 -34083.351 -34383.799 -34383.799 290.58243 290.58243 160798.52 160798.52 -333.09185 -333.09185 24000 -34077.428 -34077.428 -34383.483 -34383.483 296.00429 296.00429 160815.55 160815.55 -437.69361 -437.69361 Loop time of 65.966 on 1 procs for 1000 steps with 8000 atoms Performance: 1.310 ns/day, 18.324 hours/ns, 15.159 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.207 | 65.207 | 65.207 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56548 | 0.56548 | 0.56548 | 0.0 | 0.86 Other | | 0.07576 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274534 ave 274534 max 274534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274534 Ave neighs/atom = 34.3167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43450039711, Press = -1.99718313017686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -34077.428 -34077.428 -34383.483 -34383.483 296.00429 296.00429 160815.55 160815.55 -437.69361 -437.69361 25000 -34078.47 -34078.47 -34383.11 -34383.11 294.63576 294.63576 160702.3 160702.3 299.32041 299.32041 Loop time of 62.9579 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.488 hours/ns, 15.884 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.325 | 62.325 | 62.325 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057299 | 0.057299 | 0.057299 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51667 | 0.51667 | 0.51667 | 0.0 | 0.82 Other | | 0.05879 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274568 ave 274568 max 274568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274568 Ave neighs/atom = 34.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408390758307, Press = -1.93401763282608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -34078.47 -34078.47 -34383.11 -34383.11 294.63576 294.63576 160702.3 160702.3 299.32041 299.32041 26000 -34087.98 -34087.98 -34384.764 -34384.764 287.03911 287.03911 160622.31 160622.31 676.89488 676.89488 Loop time of 61.4743 on 1 procs for 1000 steps with 8000 atoms Performance: 1.405 ns/day, 17.076 hours/ns, 16.267 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.835 | 60.835 | 60.835 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058137 | 0.058137 | 0.058137 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.52279 | 0.52279 | 0.52279 | 0.0 | 0.85 Other | | 0.05846 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274734 ave 274734 max 274734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274734 Ave neighs/atom = 34.3417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.351610697032, Press = -0.824348059546974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -34087.98 -34087.98 -34384.764 -34384.764 287.03911 287.03911 160622.31 160622.31 676.89488 676.89488 27000 -34080.074 -34080.074 -34385.244 -34385.244 295.1492 295.1492 160631.27 160631.27 683.31603 683.31603 Loop time of 69.7502 on 1 procs for 1000 steps with 8000 atoms Performance: 1.239 ns/day, 19.375 hours/ns, 14.337 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.976 | 68.976 | 68.976 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097359 | 0.097359 | 0.097359 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59853 | 0.59853 | 0.59853 | 0.0 | 0.86 Other | | 0.07872 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274964 ave 274964 max 274964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274964 Ave neighs/atom = 34.3705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280270982877, Press = 0.299486816862853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -34080.074 -34080.074 -34385.244 -34385.244 295.1492 295.1492 160631.27 160631.27 683.31603 683.31603 28000 -34084.481 -34084.481 -34381.567 -34381.567 287.33094 287.33094 160811.19 160811.19 -489.13747 -489.13747 Loop time of 74.501 on 1 procs for 1000 steps with 8000 atoms Performance: 1.160 ns/day, 20.695 hours/ns, 13.423 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.617 | 73.617 | 73.617 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19642 | 0.19642 | 0.19642 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6292 | 0.6292 | 0.6292 | 0.0 | 0.84 Other | | 0.05836 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274634 ave 274634 max 274634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274634 Ave neighs/atom = 34.3293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266409322612, Press = 0.27277831954198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -34084.481 -34084.481 -34381.567 -34381.567 287.33094 287.33094 160811.19 160811.19 -489.13747 -489.13747 29000 -34077.291 -34077.291 -34383.334 -34383.334 295.9932 295.9932 160807.78 160807.78 -346.64275 -346.64275 Loop time of 67.0093 on 1 procs for 1000 steps with 8000 atoms Performance: 1.289 ns/day, 18.614 hours/ns, 14.923 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.433 | 66.433 | 66.433 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097837 | 0.097837 | 0.097837 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.42106 | 0.42106 | 0.42106 | 0.0 | 0.63 Other | | 0.05775 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274760 ave 274760 max 274760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274760 Ave neighs/atom = 34.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.300929420215, Press = -0.812155268107886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -34077.291 -34077.291 -34383.334 -34383.334 295.9932 295.9932 160807.78 160807.78 -346.64275 -346.64275 30000 -34084.858 -34084.858 -34384.5 -34384.5 289.80218 289.80218 160769.14 160769.14 -215.57581 -215.57581 Loop time of 72.5099 on 1 procs for 1000 steps with 8000 atoms Performance: 1.192 ns/day, 20.142 hours/ns, 13.791 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.756 | 71.756 | 71.756 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11577 | 0.11577 | 0.11577 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.58117 | 0.58117 | 0.58117 | 0.0 | 0.80 Other | | 0.05742 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274522 ave 274522 max 274522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274522 Ave neighs/atom = 34.3152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.335932667666, Press = -1.05294473913916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -34084.858 -34084.858 -34384.5 -34384.5 289.80218 289.80218 160769.14 160769.14 -215.57581 -215.57581 31000 -34083.839 -34083.839 -34380.504 -34380.504 286.92341 286.92341 160753.63 160753.63 -137.51339 -137.51339 Loop time of 72.382 on 1 procs for 1000 steps with 8000 atoms Performance: 1.194 ns/day, 20.106 hours/ns, 13.816 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.718 | 71.718 | 71.718 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13591 | 0.13591 | 0.13591 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.46958 | 0.46958 | 0.46958 | 0.0 | 0.65 Other | | 0.05856 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274592 ave 274592 max 274592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274592 Ave neighs/atom = 34.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.341266156347, Press = -1.52894653435529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -34083.839 -34083.839 -34380.504 -34380.504 286.92341 286.92341 160753.63 160753.63 -137.51339 -137.51339 32000 -34083.579 -34083.579 -34387.851 -34387.851 294.28051 294.28051 160531.5 160531.5 1292.7479 1292.7479 Loop time of 73.2923 on 1 procs for 1000 steps with 8000 atoms Performance: 1.179 ns/day, 20.359 hours/ns, 13.644 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.685 | 72.685 | 72.685 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13621 | 0.13621 | 0.13621 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41309 | 0.41309 | 0.41309 | 0.0 | 0.56 Other | | 0.05808 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274802 ave 274802 max 274802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274802 Ave neighs/atom = 34.3503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280915405944, Press = -1.16788853837077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -34083.579 -34083.579 -34387.851 -34387.851 294.28051 294.28051 160531.5 160531.5 1292.7479 1292.7479 33000 -34084.048 -34084.048 -34380.677 -34380.677 286.88855 286.88855 160667.08 160667.08 392.56651 392.56651 Loop time of 69.6051 on 1 procs for 1000 steps with 8000 atoms Performance: 1.241 ns/day, 19.335 hours/ns, 14.367 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.917 | 68.917 | 68.917 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076165 | 0.076165 | 0.076165 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.54035 | 0.54035 | 0.54035 | 0.0 | 0.78 Other | | 0.07176 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274844 ave 274844 max 274844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274844 Ave neighs/atom = 34.3555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278672970044, Press = -0.251640043707338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -34084.048 -34084.048 -34380.677 -34380.677 286.88855 286.88855 160667.08 160667.08 392.56651 392.56651 34000 -34074.028 -34074.028 -34380.125 -34380.125 296.04596 296.04596 160748.05 160748.05 -29.516184 -29.516184 Loop time of 67.9747 on 1 procs for 1000 steps with 8000 atoms Performance: 1.271 ns/day, 18.882 hours/ns, 14.711 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.982 | 66.982 | 66.982 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17608 | 0.17608 | 0.17608 | 0.0 | 0.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.77839 | 0.77839 | 0.77839 | 0.0 | 1.15 Other | | 0.03805 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274872 ave 274872 max 274872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274872 Ave neighs/atom = 34.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293288593356, Press = -0.60367697725008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -34074.028 -34074.028 -34380.125 -34380.125 296.04596 296.04596 160748.05 160748.05 -29.516184 -29.516184 35000 -34080.966 -34080.966 -34382.182 -34382.182 291.32421 291.32421 160794.07 160794.07 -351.70854 -351.70854 Loop time of 78.2123 on 1 procs for 1000 steps with 8000 atoms Performance: 1.105 ns/day, 21.726 hours/ns, 12.786 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.325 | 77.325 | 77.325 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11629 | 0.11629 | 0.11629 | 0.0 | 0.15 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.6925 | 0.6925 | 0.6925 | 0.0 | 0.89 Other | | 0.07847 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274882 ave 274882 max 274882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274882 Ave neighs/atom = 34.3603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317636152115, Press = -0.293408433248159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -34080.966 -34080.966 -34382.182 -34382.182 291.32421 291.32421 160794.07 160794.07 -351.70854 -351.70854 36000 -34080.416 -34080.416 -34384.845 -34384.845 294.43232 294.43232 160837.71 160837.71 -624.12621 -624.12621 Loop time of 74.0405 on 1 procs for 1000 steps with 8000 atoms Performance: 1.167 ns/day, 20.567 hours/ns, 13.506 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.34 | 73.34 | 73.34 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095953 | 0.095953 | 0.095953 | 0.0 | 0.13 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.56736 | 0.56736 | 0.56736 | 0.0 | 0.77 Other | | 0.03755 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274552 ave 274552 max 274552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274552 Ave neighs/atom = 34.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.344276771307, Press = -0.977931038636197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -34080.416 -34080.416 -34384.845 -34384.845 294.43232 294.43232 160837.71 160837.71 -624.12621 -624.12621 37000 -34079.657 -34079.657 -34383.917 -34383.917 294.26942 294.26942 160751.96 160751.96 -19.300471 -19.300471 Loop time of 64.0809 on 1 procs for 1000 steps with 8000 atoms Performance: 1.348 ns/day, 17.800 hours/ns, 15.605 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.492 | 63.492 | 63.492 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0951 | 0.0951 | 0.0951 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4561 | 0.4561 | 0.4561 | 0.0 | 0.71 Other | | 0.0375 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274658 ave 274658 max 274658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274658 Ave neighs/atom = 34.3323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.346730750293, Press = -1.48916457154092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -34079.657 -34079.657 -34383.917 -34383.917 294.26942 294.26942 160751.96 160751.96 -19.300471 -19.300471 38000 -34080.265 -34080.265 -34382.591 -34382.591 292.39862 292.39862 160627.78 160627.78 676.29355 676.29355 Loop time of 70.7103 on 1 procs for 1000 steps with 8000 atoms Performance: 1.222 ns/day, 19.642 hours/ns, 14.142 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.919 | 69.919 | 69.919 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075634 | 0.075634 | 0.075634 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.65806 | 0.65806 | 0.65806 | 0.0 | 0.93 Other | | 0.05728 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274598 ave 274598 max 274598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274598 Ave neighs/atom = 34.3248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379873944419, Press = -0.852650551083791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -34080.265 -34080.265 -34382.591 -34382.591 292.39862 292.39862 160627.78 160627.78 676.29355 676.29355 39000 -34078.764 -34078.764 -34383.693 -34383.693 294.91628 294.91628 160693.54 160693.54 317.56448 317.56448 Loop time of 66.4858 on 1 procs for 1000 steps with 8000 atoms Performance: 1.300 ns/day, 18.468 hours/ns, 15.041 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.821 | 65.821 | 65.821 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096623 | 0.096623 | 0.096623 | 0.0 | 0.15 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.52983 | 0.52983 | 0.52983 | 0.0 | 0.80 Other | | 0.03849 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274796 ave 274796 max 274796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274796 Ave neighs/atom = 34.3495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376496909187, Press = -0.511181643542019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -34078.764 -34078.764 -34383.693 -34383.693 294.91628 294.91628 160693.54 160693.54 317.56448 317.56448 40000 -34085.522 -34085.522 -34387.695 -34387.695 292.25013 292.25013 160760.14 160760.14 -141.02125 -141.02125 Loop time of 69.7214 on 1 procs for 1000 steps with 8000 atoms Performance: 1.239 ns/day, 19.367 hours/ns, 14.343 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.095 | 69.095 | 69.095 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47164 | 0.47164 | 0.47164 | 0.0 | 0.68 Other | | 0.03805 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274672 ave 274672 max 274672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274672 Ave neighs/atom = 34.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.332475150146, Press = -0.367897944782758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -34085.522 -34085.522 -34387.695 -34387.695 292.25013 292.25013 160760.14 160760.14 -141.02125 -141.02125 41000 -34082.023 -34082.023 -34386.379 -34386.379 294.3622 294.3622 160748.49 160748.49 -25.168551 -25.168551 Loop time of 71.5835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.207 ns/day, 19.884 hours/ns, 13.970 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.892 | 70.892 | 70.892 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096458 | 0.096458 | 0.096458 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55729 | 0.55729 | 0.55729 | 0.0 | 0.78 Other | | 0.03788 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274620 ave 274620 max 274620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274620 Ave neighs/atom = 34.3275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.314067903762, Press = -0.512315392451935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -34082.023 -34082.023 -34386.379 -34386.379 294.3622 294.3622 160748.49 160748.49 -25.168551 -25.168551 42000 -34081.543 -34081.543 -34390.459 -34390.459 298.77216 298.77216 160874.05 160874.05 -790.18544 -790.18544 Loop time of 69.5063 on 1 procs for 1000 steps with 8000 atoms Performance: 1.243 ns/day, 19.307 hours/ns, 14.387 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.819 | 68.819 | 68.819 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096271 | 0.096271 | 0.096271 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51243 | 0.51243 | 0.51243 | 0.0 | 0.74 Other | | 0.07857 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274594 ave 274594 max 274594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274594 Ave neighs/atom = 34.3242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30221635708, Press = -0.657625745221318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -34081.543 -34081.543 -34390.459 -34390.459 298.77216 298.77216 160874.05 160874.05 -790.18544 -790.18544 43000 -34077.15 -34077.15 -34384.756 -34384.756 297.50458 297.50458 160800.36 160800.36 -365.9122 -365.9122 Loop time of 67.5257 on 1 procs for 1000 steps with 8000 atoms Performance: 1.280 ns/day, 18.757 hours/ns, 14.809 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.921 | 66.921 | 66.921 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 0.15 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.44301 | 0.44301 | 0.44301 | 0.0 | 0.66 Other | | 0.05795 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274364 ave 274364 max 274364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274364 Ave neighs/atom = 34.2955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307244713905, Press = -1.36934180820651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -34077.15 -34077.15 -34384.756 -34384.756 297.50458 297.50458 160800.36 160800.36 -365.9122 -365.9122 44000 -34081.119 -34081.119 -34386.774 -34386.774 295.6184 295.6184 160675.49 160675.49 441.16783 441.16783 Loop time of 63.5258 on 1 procs for 1000 steps with 8000 atoms Performance: 1.360 ns/day, 17.646 hours/ns, 15.742 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.909 | 62.909 | 62.909 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096837 | 0.096837 | 0.096837 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.48149 | 0.48149 | 0.48149 | 0.0 | 0.76 Other | | 0.03874 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274672 ave 274672 max 274672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274672 Ave neighs/atom = 34.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.31017796094, Press = -0.722406405782076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -34081.119 -34081.119 -34386.774 -34386.774 295.6184 295.6184 160675.49 160675.49 441.16783 441.16783 45000 -34084.253 -34084.253 -34380.099 -34380.099 286.13173 286.13173 160668.2 160668.2 346.37889 346.37889 Loop time of 68.3241 on 1 procs for 1000 steps with 8000 atoms Performance: 1.265 ns/day, 18.979 hours/ns, 14.636 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.587 | 67.587 | 67.587 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54238 | 0.54238 | 0.54238 | 0.0 | 0.79 Other | | 0.05823 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274582 ave 274582 max 274582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274582 Ave neighs/atom = 34.3227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.330854544719, Press = -0.481740561253197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -34084.253 -34084.253 -34380.099 -34380.099 286.13173 286.13173 160668.2 160668.2 346.37889 346.37889 46000 -34082.104 -34082.104 -34388.11 -34388.11 295.95715 295.95715 160662.57 160662.57 491.067 491.067 Loop time of 72.9712 on 1 procs for 1000 steps with 8000 atoms Performance: 1.184 ns/day, 20.270 hours/ns, 13.704 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.153 | 72.153 | 72.153 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23674 | 0.23674 | 0.23674 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.49066 | 0.49066 | 0.49066 | 0.0 | 0.67 Other | | 0.09036 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275142 ave 275142 max 275142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275142 Ave neighs/atom = 34.3927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.332610505847, Press = -0.20067764909828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -34082.104 -34082.104 -34388.11 -34388.11 295.95715 295.95715 160662.57 160662.57 491.067 491.067 47000 -34084.655 -34084.655 -34383.879 -34383.879 289.39831 289.39831 160803.28 160803.28 -444.95822 -444.95822 Loop time of 71.8759 on 1 procs for 1000 steps with 8000 atoms Performance: 1.202 ns/day, 19.966 hours/ns, 13.913 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.163 | 71.163 | 71.163 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076416 | 0.076416 | 0.076416 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.57626 | 0.57626 | 0.57626 | 0.0 | 0.80 Other | | 0.05979 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274596 ave 274596 max 274596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274596 Ave neighs/atom = 34.3245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324981129463, Press = 0.319275721016849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -34084.655 -34084.655 -34383.879 -34383.879 289.39831 289.39831 160803.28 160803.28 -444.95822 -444.95822 48000 -34079.947 -34079.947 -34386.252 -34386.252 296.24629 296.24629 160886.18 160886.18 -905.58001 -905.58001 Loop time of 65.5586 on 1 procs for 1000 steps with 8000 atoms Performance: 1.318 ns/day, 18.211 hours/ns, 15.254 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.903 | 64.903 | 64.903 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096264 | 0.096264 | 0.096264 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.50143 | 0.50143 | 0.50143 | 0.0 | 0.76 Other | | 0.05825 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274638 ave 274638 max 274638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274638 Ave neighs/atom = 34.3297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.291336471743, Press = -0.393628916037818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -34079.947 -34079.947 -34386.252 -34386.252 296.24629 296.24629 160886.18 160886.18 -905.58001 -905.58001 49000 -34083.919 -34083.919 -34385.965 -34385.965 292.12759 292.12759 160805.79 160805.79 -433.86633 -433.86633 Loop time of 70.7675 on 1 procs for 1000 steps with 8000 atoms Performance: 1.221 ns/day, 19.658 hours/ns, 14.131 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.131 | 70.131 | 70.131 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077886 | 0.077886 | 0.077886 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52103 | 0.52103 | 0.52103 | 0.0 | 0.74 Other | | 0.03806 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274520 ave 274520 max 274520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274520 Ave neighs/atom = 34.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282123745131, Press = -0.55228712248985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -34083.919 -34083.919 -34385.965 -34385.965 292.12759 292.12759 160805.79 160805.79 -433.86633 -433.86633 50000 -34079.503 -34079.503 -34385.139 -34385.139 295.59964 295.59964 160749.29 160749.29 -60.027766 -60.027766 Loop time of 72.1093 on 1 procs for 1000 steps with 8000 atoms Performance: 1.198 ns/day, 20.030 hours/ns, 13.868 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.392 | 71.392 | 71.392 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.53162 | 0.53162 | 0.53162 | 0.0 | 0.74 Other | | 0.06826 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274624 ave 274624 max 274624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274624 Ave neighs/atom = 34.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.279935073991, Press = -0.749522111357656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -34079.503 -34079.503 -34385.139 -34385.139 295.59964 295.59964 160749.29 160749.29 -60.027766 -60.027766 51000 -34085.178 -34085.178 -34386.052 -34386.052 290.99421 290.99421 160676.09 160676.09 333.50956 333.50956 Loop time of 70.3676 on 1 procs for 1000 steps with 8000 atoms Performance: 1.228 ns/day, 19.547 hours/ns, 14.211 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.359 | 69.359 | 69.359 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13704 | 0.13704 | 0.13704 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.77377 | 0.77377 | 0.77377 | 0.0 | 1.10 Other | | 0.09799 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274688 ave 274688 max 274688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274688 Ave neighs/atom = 34.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.25907902086, Press = -0.524978842687929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -34085.178 -34085.178 -34386.052 -34386.052 290.99421 290.99421 160676.09 160676.09 333.50956 333.50956 52000 -34085.872 -34085.872 -34384.845 -34384.845 289.15634 289.15634 160532.56 160532.56 1239.3049 1239.3049 Loop time of 76.8744 on 1 procs for 1000 steps with 8000 atoms Performance: 1.124 ns/day, 21.354 hours/ns, 13.008 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.2 | 76.2 | 76.2 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075832 | 0.075832 | 0.075832 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.46071 | 0.46071 | 0.46071 | 0.0 | 0.60 Other | | 0.1376 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274896 ave 274896 max 274896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274896 Ave neighs/atom = 34.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 160741.817255314 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0