# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855279721319676*${_u_distance} variable latticeconst_converted equal 2.855279721319676*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85527972131968 Lattice spacing in x,y,z = 2.85528 2.85528 2.85528 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5528 28.5528 28.5528) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00036788 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 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 23278.0170915911 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.0170915911/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.0170915911/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.0170915911/(1*1*${_u_distance}) variable V0_metal equal 23278.0170915911/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.0170915911*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.0170915911 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8179.3841 -8179.3841 -8244.7958 -8244.7958 253.15 253.15 23278.017 23278.017 3001.4495 3001.4495 1000 -8113.1706 -8113.1706 -8178.0963 -8178.0963 251.26883 251.26883 23420.123 23420.123 -1993.9921 -1993.9921 Loop time of 29.2536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.953 ns/day, 8.126 hours/ns, 34.184 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.877 | 28.877 | 28.877 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11965 | 0.11965 | 0.11965 | 0.0 | 0.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22187 | 0.22187 | 0.22187 | 0.0 | 0.76 Other | | 0.03498 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8113.1706 -8113.1706 -8178.0963 -8178.0963 251.26883 251.26883 23420.123 23420.123 -1993.9921 -1993.9921 2000 -8111.0744 -8111.0744 -8176.6115 -8176.6115 253.63558 253.63558 23379.97 23379.97 1761.7864 1761.7864 Loop time of 29.0689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.972 ns/day, 8.075 hours/ns, 34.401 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.645 | 28.645 | 28.645 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07857 | 0.07857 | 0.07857 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29063 | 0.29063 | 0.29063 | 0.0 | 1.00 Other | | 0.05431 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8111.0744 -8111.0744 -8176.6115 -8176.6115 253.63558 253.63558 23379.97 23379.97 1761.7864 1761.7864 3000 -8114.4501 -8114.4501 -8176.7808 -8176.7808 241.22624 241.22624 23389.71 23389.71 71.885138 71.885138 Loop time of 27.5724 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.659 hours/ns, 36.268 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.163 | 27.163 | 27.163 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23822 | 0.23822 | 0.23822 | 0.0 | 0.86 Other | | 0.05389 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8114.4501 -8114.4501 -8176.7808 -8176.7808 241.22624 241.22624 23389.71 23389.71 71.885138 71.885138 4000 -8110.1451 -8110.1451 -8176.2129 -8176.2129 255.68901 255.68901 23391.145 23391.145 329.89191 329.89191 Loop time of 28.5503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.026 ns/day, 7.931 hours/ns, 35.026 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.108 | 28.108 | 28.108 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058253 | 0.058253 | 0.058253 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32957 | 0.32957 | 0.32957 | 0.0 | 1.15 Other | | 0.05432 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8110.1451 -8110.1451 -8176.2129 -8176.2129 255.68901 255.68901 23391.145 23391.145 329.89191 329.89191 5000 -8114.0927 -8114.0927 -8179.4183 -8179.4183 252.81674 252.81674 23388.884 23388.884 423.65739 423.65739 Loop time of 28.1701 on 1 procs for 1000 steps with 2000 atoms Performance: 3.067 ns/day, 7.825 hours/ns, 35.499 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.846 | 27.846 | 27.846 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17109 | 0.17109 | 0.17109 | 0.0 | 0.61 Other | | 0.03434 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.754829065373, Press = -437.44992532804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8114.0927 -8114.0927 -8179.4183 -8179.4183 252.81674 252.81674 23388.884 23388.884 423.65739 423.65739 6000 -8112.0666 -8112.0666 -8178.5185 -8178.5185 257.17561 257.17561 23407.074 23407.074 -1052.0835 -1052.0835 Loop time of 25.3011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.524 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.92 | 24.92 | 24.92 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23227 | 0.23227 | 0.23227 | 0.0 | 0.92 Other | | 0.03416 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.804386265886, Press = 12.5038362920844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8112.0666 -8112.0666 -8178.5185 -8178.5185 257.17561 257.17561 23407.074 23407.074 -1052.0835 -1052.0835 7000 -8114.9247 -8114.9247 -8179.0229 -8179.0229 248.06693 248.06693 23367.904 23367.904 1432.6175 1432.6175 Loop time of 25.9323 on 1 procs for 1000 steps with 2000 atoms Performance: 3.332 ns/day, 7.203 hours/ns, 38.562 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.528 | 25.528 | 25.528 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25244 | 0.25244 | 0.25244 | 0.0 | 0.97 Other | | 0.03415 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.091216436412, Press = -17.5675622483312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8114.9247 -8114.9247 -8179.0229 -8179.0229 248.06693 248.06693 23367.904 23367.904 1432.6175 1432.6175 8000 -8114.7212 -8114.7212 -8178.2852 -8178.2852 245.99948 245.99948 23405.034 23405.034 -1380.2466 -1380.2466 Loop time of 24.868 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.212 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.481 | 24.481 | 24.481 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19686 | 0.19686 | 0.19686 | 0.0 | 0.79 Other | | 0.07424 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.757629329111, Press = -6.18665229868375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8114.7212 -8114.7212 -8178.2852 -8178.2852 245.99948 245.99948 23405.034 23405.034 -1380.2466 -1380.2466 9000 -8111.3633 -8111.3633 -8178.2621 -8178.2621 258.90533 258.90533 23370.307 23370.307 1817.0381 1817.0381 Loop time of 23.7915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.632 ns/day, 6.609 hours/ns, 42.032 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.428 | 23.428 | 23.428 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097311 | 0.097311 | 0.097311 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23214 | 0.23214 | 0.23214 | 0.0 | 0.98 Other | | 0.03395 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.319077035581, Press = -4.76316939263307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8111.3633 -8111.3633 -8178.2621 -8178.2621 258.90533 258.90533 23370.307 23370.307 1817.0381 1817.0381 10000 -8112.5469 -8112.5469 -8177.3879 -8177.3879 250.94126 250.94126 23440.219 23440.219 -3172.6238 -3172.6238 Loop time of 22.8879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.775 ns/day, 6.358 hours/ns, 43.691 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.613 | 22.613 | 22.613 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.17 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.19292 | 0.19292 | 0.19292 | 0.0 | 0.84 Other | | 0.04374 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.319910169823, Press = -0.215983374789612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8112.5469 -8112.5469 -8177.3879 -8177.3879 250.94126 250.94126 23440.219 23440.219 -3172.6238 -3172.6238 11000 -8113.519 -8113.519 -8178.3534 -8178.3534 250.91583 250.91583 23356.814 23356.814 2618.0119 2618.0119 Loop time of 24.6681 on 1 procs for 1000 steps with 2000 atoms Performance: 3.503 ns/day, 6.852 hours/ns, 40.538 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.338 | 24.338 | 24.338 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079007 | 0.079007 | 0.079007 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21727 | 0.21727 | 0.21727 | 0.0 | 0.88 Other | | 0.03421 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.400502476377, Press = -2.66699334078124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8113.519 -8113.519 -8178.3534 -8178.3534 250.91583 250.91583 23356.814 23356.814 2618.0119 2618.0119 12000 -8111.4032 -8111.4032 -8177.3455 -8177.3455 255.20353 255.20353 23408.535 23408.535 -736.35682 -736.35682 Loop time of 24.9436 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.929 hours/ns, 40.090 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.604 | 24.604 | 24.604 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099547 | 0.099547 | 0.099547 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2252 | 0.2252 | 0.2252 | 0.0 | 0.90 Other | | 0.01441 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.348223526462, Press = -2.15755028967718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8111.4032 -8111.4032 -8177.3455 -8177.3455 255.20353 255.20353 23408.535 23408.535 -736.35682 -736.35682 13000 -8114.6477 -8114.6477 -8179.4719 -8179.4719 250.87618 250.87618 23377.494 23377.494 1188.5971 1188.5971 Loop time of 22.96 on 1 procs for 1000 steps with 2000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.554 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.71 | 22.71 | 22.71 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059331 | 0.059331 | 0.059331 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15543 | 0.15543 | 0.15543 | 0.0 | 0.68 Other | | 0.03509 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.142667991879, Press = 0.561492444271556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8114.6477 -8114.6477 -8179.4719 -8179.4719 250.87618 250.87618 23377.494 23377.494 1188.5971 1188.5971 14000 -8112.2995 -8112.2995 -8177.6902 -8177.6902 253.06895 253.06895 23424.85 23424.85 -2086.1815 -2086.1815 Loop time of 21.4409 on 1 procs for 1000 steps with 2000 atoms Performance: 4.030 ns/day, 5.956 hours/ns, 46.640 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.156 | 21.156 | 21.156 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097926 | 0.097926 | 0.097926 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.71 Other | | 0.03402 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.2144887473, Press = -0.273883496648349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8112.2995 -8112.2995 -8177.6902 -8177.6902 253.06895 253.06895 23424.85 23424.85 -2086.1815 -2086.1815 15000 -8113.4187 -8113.4187 -8178.8901 -8178.8901 253.38117 253.38117 23351.37 23351.37 2899.541 2899.541 Loop time of 21.436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.650 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.172 | 21.172 | 21.172 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077473 | 0.077473 | 0.077473 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17243 | 0.17243 | 0.17243 | 0.0 | 0.80 Other | | 0.01391 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.189942663629, Press = -7.58339362370399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8113.4187 -8113.4187 -8178.8901 -8178.8901 253.38117 253.38117 23351.37 23351.37 2899.541 2899.541 16000 -8111.4507 -8111.4507 -8177.6267 -8177.6267 256.10783 256.10783 23424.153 23424.153 -1856.2847 -1856.2847 Loop time of 21.4982 on 1 procs for 1000 steps with 2000 atoms Performance: 4.019 ns/day, 5.972 hours/ns, 46.516 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.154 | 21.154 | 21.154 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077473 | 0.077473 | 0.077473 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25265 | 0.25265 | 0.25265 | 0.0 | 1.18 Other | | 0.0139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.307836873277, Press = 2.67820908028641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8111.4507 -8111.4507 -8177.6267 -8177.6267 256.10783 256.10783 23424.153 23424.153 -1856.2847 -1856.2847 17000 -8112.9058 -8112.9058 -8179.81 -8179.81 258.92609 258.92609 23377.086 23377.086 720.25389 720.25389 Loop time of 21.2373 on 1 procs for 1000 steps with 2000 atoms Performance: 4.068 ns/day, 5.899 hours/ns, 47.087 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.913 | 20.913 | 20.913 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09739 | 0.09739 | 0.09739 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19288 | 0.19288 | 0.19288 | 0.0 | 0.91 Other | | 0.03418 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.282347359089, Press = -5.61085258279101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8112.9058 -8112.9058 -8179.81 -8179.81 258.92609 258.92609 23377.086 23377.086 720.25389 720.25389 18000 -8112.473 -8112.473 -8179.4456 -8179.4456 259.19121 259.19121 23404.615 23404.615 -1119.8677 -1119.8677 Loop time of 21.1261 on 1 procs for 1000 steps with 2000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.335 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.86 | 20.86 | 20.86 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097343 | 0.097343 | 0.097343 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.73 Other | | 0.01431 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.429968507377, Press = 3.50393419839858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8112.473 -8112.473 -8179.4456 -8179.4456 259.19121 259.19121 23404.615 23404.615 -1119.8677 -1119.8677 19000 -8111.3486 -8111.3486 -8177.7574 -8177.7574 257.0091 257.0091 23393.931 23393.931 10.329833 10.329833 Loop time of 19.2049 on 1 procs for 1000 steps with 2000 atoms Performance: 4.499 ns/day, 5.335 hours/ns, 52.070 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037465 | 0.037465 | 0.037465 | 0.0 | 0.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.80 Other | | 0.01385 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.46941239178, Press = -4.34668007519516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8111.3486 -8111.3486 -8177.7574 -8177.7574 257.0091 257.0091 23393.931 23393.931 10.329833 10.329833 20000 -8114.4684 -8114.4684 -8179.5639 -8179.5639 251.92626 251.92626 23391.41 23391.41 15.882589 15.882589 Loop time of 19.4643 on 1 procs for 1000 steps with 2000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.376 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.24 | 19.24 | 19.24 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077883 | 0.077883 | 0.077883 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.68 Other | | 0.01365 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.536764700802, Press = 0.351975094795234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8114.4684 -8114.4684 -8179.5639 -8179.5639 251.92626 251.92626 23391.41 23391.41 15.882589 15.882589 21000 -8111.3694 -8111.3694 -8177.9338 -8177.9338 257.61136 257.61136 23401.93 23401.93 -717.285 -717.285 Loop time of 19.5899 on 1 procs for 1000 steps with 2000 atoms Performance: 4.410 ns/day, 5.442 hours/ns, 51.047 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.327 | 19.327 | 19.327 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056501 | 0.056501 | 0.056501 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17228 | 0.17228 | 0.17228 | 0.0 | 0.88 Other | | 0.03379 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.446223566293, Press = -2.32024205847881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8111.3694 -8111.3694 -8177.9338 -8177.9338 257.61136 257.61136 23401.93 23401.93 -717.285 -717.285 22000 -8115.07 -8115.07 -8179.4508 -8179.4508 249.16048 249.16048 23382.535 23382.535 507.98183 507.98183 Loop time of 17.0273 on 1 procs for 1000 steps with 2000 atoms Performance: 5.074 ns/day, 4.730 hours/ns, 58.729 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.761 | 16.761 | 16.761 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038541 | 0.038541 | 0.038541 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17362 | 0.17362 | 0.17362 | 0.0 | 1.02 Other | | 0.05457 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.397821397822, Press = 0.109554152945265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8115.07 -8115.07 -8179.4508 -8179.4508 249.16048 249.16048 23382.535 23382.535 507.98183 507.98183 23000 -8110.909 -8110.909 -8178.2024 -8178.2024 260.43228 260.43228 23391.708 23391.708 25.249094 25.249094 Loop time of 18.9748 on 1 procs for 1000 steps with 2000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.701 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.75 | 18.75 | 18.75 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077909 | 0.077909 | 0.077909 | 0.0 | 0.41 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.70 Other | | 0.01383 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.286654746324, Press = -2.65569934468538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8110.909 -8110.909 -8178.2024 -8178.2024 260.43228 260.43228 23391.708 23391.708 25.249094 25.249094 24000 -8114.2294 -8114.2294 -8179.2253 -8179.2253 251.54087 251.54087 23403.881 23403.881 -955.24919 -955.24919 Loop time of 18.2098 on 1 procs for 1000 steps with 2000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.915 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077048 | 0.077048 | 0.077048 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19339 | 0.19339 | 0.19339 | 0.0 | 1.06 Other | | 0.03384 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.355240144885, Press = 0.636742517713042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8114.2294 -8114.2294 -8179.2253 -8179.2253 251.54087 251.54087 23403.881 23403.881 -955.24919 -955.24919 25000 -8110.478 -8110.478 -8177.477 -8177.477 259.2928 259.2928 23377.806 23377.806 1232.2261 1232.2261 Loop time of 18.4957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.067 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.26 | 18.26 | 18.26 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080595 | 0.080595 | 0.080595 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.76 Other | | 0.01411 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.405373964322, Press = -2.6839745171598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8110.478 -8110.478 -8177.477 -8177.477 259.2928 259.2928 23377.806 23377.806 1232.2261 1232.2261 26000 -8113.5401 -8113.5401 -8179.9017 -8179.9017 256.82632 256.82632 23417.956 23417.956 -2341.6839 -2341.6839 Loop time of 21.6008 on 1 procs for 1000 steps with 2000 atoms Performance: 4.000 ns/day, 6.000 hours/ns, 46.295 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.287 | 21.287 | 21.287 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080564 | 0.080564 | 0.080564 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1782 | 0.1782 | 0.1782 | 0.0 | 0.82 Other | | 0.05542 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.510548906994, Press = -0.862913856741906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8113.5401 -8113.5401 -8179.9017 -8179.9017 256.82632 256.82632 23417.956 23417.956 -2341.6839 -2341.6839 27000 -8109.9387 -8109.9387 -8176.5794 -8176.5794 257.90635 257.90635 23359.465 23359.465 2588.8432 2588.8432 Loop time of 25.4215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.399 ns/day, 7.062 hours/ns, 39.337 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.082 | 25.082 | 25.082 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077752 | 0.077752 | 0.077752 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24698 | 0.24698 | 0.24698 | 0.0 | 0.97 Other | | 0.01511 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.607337061995, Press = -0.634727371199456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8109.9387 -8109.9387 -8176.5794 -8176.5794 257.90635 257.90635 23359.465 23359.465 2588.8432 2588.8432 28000 -8114.0041 -8114.0041 -8177.5421 -8177.5421 245.89842 245.89842 23431.11 23431.11 -2480.1723 -2480.1723 Loop time of 24.8711 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.207 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.621 | 24.621 | 24.621 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060106 | 0.060106 | 0.060106 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17488 | 0.17488 | 0.17488 | 0.0 | 0.70 Other | | 0.01493 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.617190886225, Press = -2.67867090403103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8114.0041 -8114.0041 -8177.5421 -8177.5421 245.89842 245.89842 23431.11 23431.11 -2480.1723 -2480.1723 29000 -8111.5505 -8111.5505 -8176.8354 -8176.8354 252.65917 252.65917 23326.406 23326.406 5274.8921 5274.8921 Loop time of 25.6743 on 1 procs for 1000 steps with 2000 atoms Performance: 3.365 ns/day, 7.132 hours/ns, 38.949 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.261 | 25.261 | 25.261 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 0.64 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21207 | 0.21207 | 0.21207 | 0.0 | 0.83 Other | | 0.03577 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.627761747167, Press = 1.56415092916597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8111.5505 -8111.5505 -8176.8354 -8176.8354 252.65917 252.65917 23326.406 23326.406 5274.8921 5274.8921 30000 -8112.8998 -8112.8998 -8177.9087 -8177.9087 251.59144 251.59144 23417.761 23417.761 -1857.66 -1857.66 Loop time of 24.5803 on 1 procs for 1000 steps with 2000 atoms Performance: 3.515 ns/day, 6.828 hours/ns, 40.683 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.311 | 24.311 | 24.311 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069861 | 0.069861 | 0.069861 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14453 | 0.14453 | 0.14453 | 0.0 | 0.59 Other | | 0.05501 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.66045235016, Press = -1.16309554498689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8112.8998 -8112.8998 -8177.9087 -8177.9087 251.59144 251.59144 23417.761 23417.761 -1857.66 -1857.66 31000 -8111.9181 -8111.9181 -8176.9496 -8176.9496 251.67842 251.67842 23383.537 23383.537 700.634 700.634 Loop time of 24.569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.517 ns/day, 6.825 hours/ns, 40.702 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.353 | 24.353 | 24.353 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076289 | 0.076289 | 0.076289 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.125 | 0.125 | 0.125 | 0.0 | 0.51 Other | | 0.01476 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.773347791794, Press = -0.401895893154979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8111.9181 -8111.9181 -8176.9496 -8176.9496 251.67842 251.67842 23383.537 23383.537 700.634 700.634 32000 -8111.2186 -8111.2186 -8177.9615 -8177.9615 258.30161 258.30161 23405.137 23405.137 -773.92523 -773.92523 Loop time of 25.1509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.986 hours/ns, 39.760 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.838 | 24.838 | 24.838 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040438 | 0.040438 | 0.040438 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21623 | 0.21623 | 0.21623 | 0.0 | 0.86 Other | | 0.0561 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.829893617086, Press = -0.590386908222435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8111.2186 -8111.2186 -8177.9615 -8177.9615 258.30161 258.30161 23405.137 23405.137 -773.92523 -773.92523 33000 -8113.3046 -8113.3046 -8178.6554 -8178.6554 252.91418 252.91418 23383.53 23383.53 751.03753 751.03753 Loop time of 23.612 on 1 procs for 1000 steps with 2000 atoms Performance: 3.659 ns/day, 6.559 hours/ns, 42.351 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.332 | 23.332 | 23.332 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089686 | 0.089686 | 0.089686 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17504 | 0.17504 | 0.17504 | 0.0 | 0.74 Other | | 0.01526 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.937633962564, Press = -1.00687916773448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8113.3046 -8113.3046 -8178.6554 -8178.6554 252.91418 252.91418 23383.53 23383.53 751.03753 751.03753 34000 -8111.1098 -8111.1098 -8177.0737 -8177.0737 255.28725 255.28725 23418.796 23418.796 -1610.8439 -1610.8439 Loop time of 24.5287 on 1 procs for 1000 steps with 2000 atoms Performance: 3.522 ns/day, 6.814 hours/ns, 40.768 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.169 | 24.169 | 24.169 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19396 | 0.19396 | 0.19396 | 0.0 | 0.79 Other | | 0.05558 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.956283366991, Press = -1.40040411195156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8111.1098 -8111.1098 -8177.0737 -8177.0737 255.28725 255.28725 23418.796 23418.796 -1610.8439 -1610.8439 35000 -8114.979 -8114.979 -8180.2964 -8180.2964 252.78515 252.78515 23385.811 23385.811 614.24459 614.24459 Loop time of 24.1347 on 1 procs for 1000 steps with 2000 atoms Performance: 3.580 ns/day, 6.704 hours/ns, 41.434 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.922 | 23.922 | 23.922 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.16 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11773 | 0.11773 | 0.11773 | 0.0 | 0.49 Other | | 0.05516 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.889582635575, Press = 0.581336725261811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8114.979 -8114.979 -8180.2964 -8180.2964 252.78515 252.78515 23385.811 23385.811 614.24459 614.24459 36000 -8112.1266 -8112.1266 -8176.6737 -8176.6737 249.8042 249.8042 23381.958 23381.958 1223.562 1223.562 Loop time of 23.7597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.600 hours/ns, 42.088 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.442 | 23.442 | 23.442 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079036 | 0.079036 | 0.079036 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18395 | 0.18395 | 0.18395 | 0.0 | 0.77 Other | | 0.05451 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.883552754361, Press = -2.17504758734333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8112.1266 -8112.1266 -8176.6737 -8176.6737 249.8042 249.8042 23381.958 23381.958 1223.562 1223.562 37000 -8115.3805 -8115.3805 -8180.017 -8180.017 250.14972 250.14972 23408.627 23408.627 -1173.3643 -1173.3643 Loop time of 23.6473 on 1 procs for 1000 steps with 2000 atoms Performance: 3.654 ns/day, 6.569 hours/ns, 42.288 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.41 | 23.41 | 23.41 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18364 | 0.18364 | 0.18364 | 0.0 | 0.78 Other | | 0.01493 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.813303379287, Press = 0.969258786402292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8115.3805 -8115.3805 -8180.017 -8180.017 250.14972 250.14972 23408.627 23408.627 -1173.3643 -1173.3643 38000 -8113.4906 -8113.4906 -8178.4564 -8178.4564 251.42458 251.42458 23373.379 23373.379 1601.0674 1601.0674 Loop time of 23.8198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.627 ns/day, 6.617 hours/ns, 41.982 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.544 | 23.544 | 23.544 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096001 | 0.096001 | 0.096001 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 0.69 Other | | 0.01509 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.813330408068, Press = -1.93869701668761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8113.4906 -8113.4906 -8178.4564 -8178.4564 251.42458 251.42458 23373.379 23373.379 1601.0674 1601.0674 39000 -8110.2799 -8110.2799 -8177.4605 -8177.4605 259.99587 259.99587 23439.346 23439.346 -3102.0919 -3102.0919 Loop time of 24.1797 on 1 procs for 1000 steps with 2000 atoms Performance: 3.573 ns/day, 6.717 hours/ns, 41.357 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.66 | 23.66 | 23.66 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059402 | 0.059402 | 0.059402 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3452 | 0.3452 | 0.3452 | 0.0 | 1.43 Other | | 0.1154 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834660597215, Press = 3.15317574860169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8110.2799 -8110.2799 -8177.4605 -8177.4605 259.99587 259.99587 23439.346 23439.346 -3102.0919 -3102.0919 40000 -8114.5022 -8114.5022 -8178.9088 -8178.9088 249.26024 249.26024 23364.925 23364.925 2373.7089 2373.7089 Loop time of 23.2813 on 1 procs for 1000 steps with 2000 atoms Performance: 3.711 ns/day, 6.467 hours/ns, 42.953 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.974 | 22.974 | 22.974 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098576 | 0.098576 | 0.098576 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19421 | 0.19421 | 0.19421 | 0.0 | 0.83 Other | | 0.01462 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.857354071386, Press = -1.24029752772609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8114.5022 -8114.5022 -8178.9088 -8178.9088 249.26024 249.26024 23364.925 23364.925 2373.7089 2373.7089 41000 -8112.4992 -8112.4992 -8178.2793 -8178.2793 254.57565 254.57565 23403.084 23403.084 -561.79422 -561.79422 Loop time of 20.7614 on 1 procs for 1000 steps with 2000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.166 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.427 | 20.427 | 20.427 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1973 | 0.1973 | 0.1973 | 0.0 | 0.95 Other | | 0.015 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909461400829, Press = -0.883412606404393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8112.4992 -8112.4992 -8178.2793 -8178.2793 254.57565 254.57565 23403.084 23403.084 -561.79422 -561.79422 42000 -8113.2089 -8113.2089 -8178.7288 -8178.7288 253.56882 253.56882 23402.739 23402.739 -719.85985 -719.85985 Loop time of 17.1295 on 1 procs for 1000 steps with 2000 atoms Performance: 5.044 ns/day, 4.758 hours/ns, 58.379 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.923 | 16.923 | 16.923 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.90 Other | | 0.01457 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934562647602, Press = 0.503824781535959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8113.2089 -8113.2089 -8178.7288 -8178.7288 253.56882 253.56882 23402.739 23402.739 -719.85985 -719.85985 43000 -8115.4352 -8115.4352 -8178.1881 -8178.1881 242.86015 242.86015 23377.404 23377.404 1230.6752 1230.6752 Loop time of 17.114 on 1 procs for 1000 steps with 2000 atoms Performance: 5.049 ns/day, 4.754 hours/ns, 58.432 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.925 | 16.925 | 16.925 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07894 | 0.07894 | 0.07894 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.094888 | 0.094888 | 0.094888 | 0.0 | 0.55 Other | | 0.01505 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942626562088, Press = -2.19981254683337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8115.4352 -8115.4352 -8178.1881 -8178.1881 242.86015 242.86015 23377.404 23377.404 1230.6752 1230.6752 44000 -8111.832 -8111.832 -8176.4743 -8176.4743 250.17233 250.17233 23427.584 23427.584 -2024.7585 -2024.7585 Loop time of 19.7998 on 1 procs for 1000 steps with 2000 atoms Performance: 4.364 ns/day, 5.500 hours/ns, 50.505 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.515 | 19.515 | 19.515 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078949 | 0.078949 | 0.078949 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.97 Other | | 0.01496 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912002511545, Press = 1.63805440453019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8111.832 -8111.832 -8176.4743 -8176.4743 250.17233 250.17233 23427.584 23427.584 -2024.7585 -2024.7585 45000 -8113.3215 -8113.3215 -8179.743 -8179.743 257.05787 257.05787 23382.774 23382.774 634.89942 634.89942 Loop time of 19.2912 on 1 procs for 1000 steps with 2000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.837 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.105 | 19.105 | 19.105 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13301 | 0.13301 | 0.13301 | 0.0 | 0.69 Other | | 0.01455 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.869493091323, Press = -0.982146124778005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8113.3215 -8113.3215 -8179.743 -8179.743 257.05787 257.05787 23382.774 23382.774 634.89942 634.89942 46000 -8112.0746 -8112.0746 -8178.3904 -8178.3904 256.64906 256.64906 23419.002 23419.002 -1399.1823 -1399.1823 Loop time of 17.2806 on 1 procs for 1000 steps with 2000 atoms Performance: 5.000 ns/day, 4.800 hours/ns, 57.868 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.014 | 17.014 | 17.014 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038164 | 0.038164 | 0.038164 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21436 | 0.21436 | 0.21436 | 0.0 | 1.24 Other | | 0.01425 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.865917844303, Press = -0.0491394629332579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8112.0746 -8112.0746 -8178.3904 -8178.3904 256.64906 256.64906 23419.002 23419.002 -1399.1823 -1399.1823 47000 -8111.9473 -8111.9473 -8177.5294 -8177.5294 253.80959 253.80959 23398.755 23398.755 240.96817 240.96817 Loop time of 17.298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.995 ns/day, 4.805 hours/ns, 57.810 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.112 | 17.112 | 17.112 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057159 | 0.057159 | 0.057159 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11445 | 0.11445 | 0.11445 | 0.0 | 0.66 Other | | 0.01463 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.853571657936, Press = -0.321757662975766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8111.9473 -8111.9473 -8177.5294 -8177.5294 253.80959 253.80959 23398.755 23398.755 240.96817 240.96817 48000 -8113.4301 -8113.4301 -8178.0035 -8178.0035 249.9057 249.9057 23363.488 23363.488 2275.7997 2275.7997 Loop time of 17.11 on 1 procs for 1000 steps with 2000 atoms Performance: 5.050 ns/day, 4.753 hours/ns, 58.445 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.841 | 16.841 | 16.841 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058764 | 0.058764 | 0.058764 | 0.0 | 0.34 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.17527 | 0.17527 | 0.17527 | 0.0 | 1.02 Other | | 0.03486 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863920066907, Press = 0.377182988760418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8113.4301 -8113.4301 -8178.0035 -8178.0035 249.9057 249.9057 23363.488 23363.488 2275.7997 2275.7997 49000 -8113.0601 -8113.0601 -8178.1066 -8178.1066 251.73639 251.73639 23445.464 23445.464 -3438.4642 -3438.4642 Loop time of 16.3757 on 1 procs for 1000 steps with 2000 atoms Performance: 5.276 ns/day, 4.549 hours/ns, 61.066 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.228 | 16.228 | 16.228 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.093931 | 0.093931 | 0.093931 | 0.0 | 0.57 Other | | 0.01445 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912140571547, Press = -0.947807385689257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8113.0601 -8113.0601 -8178.1066 -8178.1066 251.73639 251.73639 23445.464 23445.464 -3438.4642 -3438.4642 50000 -8111.3713 -8111.3713 -8177.5937 -8177.5937 256.28766 256.28766 23368.173 23368.173 2292.1874 2292.1874 Loop time of 15.6196 on 1 procs for 1000 steps with 2000 atoms Performance: 5.532 ns/day, 4.339 hours/ns, 64.022 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.399 | 15.399 | 15.399 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059885 | 0.059885 | 0.059885 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12569 | 0.12569 | 0.12569 | 0.0 | 0.80 Other | | 0.0353 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906249682775, Press = 0.791986840228363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8111.3713 -8111.3713 -8177.5937 -8177.5937 256.28766 256.28766 23368.173 23368.173 2292.1874 2292.1874 51000 -8114.9374 -8114.9374 -8179.6905 -8179.6905 250.60111 250.60111 23427.745 23427.745 -2391.4886 -2391.4886 Loop time of 15.9124 on 1 procs for 1000 steps with 2000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.844 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.692 | 15.692 | 15.692 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039588 | 0.039588 | 0.039588 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.92 Other | | 0.03456 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873775373062, Press = -0.723263570824266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8114.9374 -8114.9374 -8179.6905 -8179.6905 250.60111 250.60111 23427.745 23427.745 -2391.4886 -2391.4886 52000 -8110.4953 -8110.4953 -8176.9505 -8176.9505 257.1885 257.1885 23370.474 23370.474 1980.2084 1980.2084 Loop time of 15.7675 on 1 procs for 1000 steps with 2000 atoms Performance: 5.480 ns/day, 4.380 hours/ns, 63.422 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059708 | 0.059708 | 0.059708 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.73 Other | | 0.05486 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.854788563199, Press = 0.371729260560857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8110.4953 -8110.4953 -8176.9505 -8176.9505 257.1885 257.1885 23370.474 23370.474 1980.2084 1980.2084 53000 -8114.0372 -8114.0372 -8178.6097 -8178.6097 249.9023 249.9023 23421.665 23421.665 -1643.4917 -1643.4917 Loop time of 17.1978 on 1 procs for 1000 steps with 2000 atoms Performance: 5.024 ns/day, 4.777 hours/ns, 58.147 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.002 | 17.002 | 17.002 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080247 | 0.080247 | 0.080247 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.099223 | 0.099223 | 0.099223 | 0.0 | 0.58 Other | | 0.01584 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.85531666933, Press = -0.272565417838164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8114.0372 -8114.0372 -8178.6097 -8178.6097 249.9023 249.9023 23421.665 23421.665 -1643.4917 -1643.4917 54000 -8113.4139 -8113.4139 -8178.5605 -8178.5605 252.12411 252.12411 23353.786 23353.786 3244.4447 3244.4447 Loop time of 15.7604 on 1 procs for 1000 steps with 2000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.450 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.566 | 15.566 | 15.566 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041023 | 0.041023 | 0.041023 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13793 | 0.13793 | 0.13793 | 0.0 | 0.88 Other | | 0.01548 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.876317756674, Press = 0.551043898677345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8113.4139 -8113.4139 -8178.5605 -8178.5605 252.12411 252.12411 23353.786 23353.786 3244.4447 3244.4447 55000 -8111.6613 -8111.6613 -8177.3478 -8177.3478 254.21375 254.21375 23445.515 23445.515 -3199.2959 -3199.2959 Loop time of 15.6723 on 1 procs for 1000 steps with 2000 atoms Performance: 5.513 ns/day, 4.353 hours/ns, 63.807 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.426 | 15.426 | 15.426 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040673 | 0.040673 | 0.040673 | 0.0 | 0.26 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19024 | 0.19024 | 0.19024 | 0.0 | 1.21 Other | | 0.01505 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.841493395068, Press = -0.550320533403992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8111.6613 -8111.6613 -8177.3478 -8177.3478 254.21375 254.21375 23445.515 23445.515 -3199.2959 -3199.2959 56000 -8114.1675 -8114.1675 -8177.9062 -8177.9062 246.67544 246.67544 23367.528 23367.528 2001.2859 2001.2859 Loop time of 15.6543 on 1 procs for 1000 steps with 2000 atoms Performance: 5.519 ns/day, 4.348 hours/ns, 63.880 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.505 | 15.505 | 15.505 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039643 | 0.039643 | 0.039643 | 0.0 | 0.25 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.094332 | 0.094332 | 0.094332 | 0.0 | 0.60 Other | | 0.01484 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.81928133163, Press = 0.484424025416517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8114.1675 -8114.1675 -8177.9062 -8177.9062 246.67544 246.67544 23367.528 23367.528 2001.2859 2001.2859 57000 -8110.3589 -8110.3589 -8176.7947 -8176.7947 257.11329 257.11329 23424.213 23424.213 -2270.2897 -2270.2897 Loop time of 13.6668 on 1 procs for 1000 steps with 2000 atoms Performance: 6.322 ns/day, 3.796 hours/ns, 73.170 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.495 | 13.495 | 13.495 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040181 | 0.040181 | 0.040181 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.85 Other | | 0.01461 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.798903529998, Press = -0.581581494050056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8110.3589 -8110.3589 -8176.7947 -8176.7947 257.11329 257.11329 23424.213 23424.213 -2270.2897 -2270.2897 58000 -8112.6183 -8112.6183 -8178.0017 -8178.0017 253.04038 253.04038 23391.671 23391.671 107.32964 107.32964 Loop time of 23.258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.715 ns/day, 6.461 hours/ns, 42.996 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.888 | 22.888 | 22.888 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19649 | 0.19649 | 0.19649 | 0.0 | 0.84 Other | | 0.03446 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.81047764343, Press = 0.0395617959151725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8112.6183 -8112.6183 -8178.0017 -8178.0017 253.04038 253.04038 23391.671 23391.671 107.32964 107.32964 59000 -8111.4391 -8111.4391 -8178.462 -8178.462 259.38573 259.38573 23423.703 23423.703 -1937.0979 -1937.0979 Loop time of 25.0769 on 1 procs for 1000 steps with 2000 atoms Performance: 3.445 ns/day, 6.966 hours/ns, 39.877 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.682 | 24.682 | 24.682 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077505 | 0.077505 | 0.077505 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27335 | 0.27335 | 0.27335 | 0.0 | 1.09 Other | | 0.04431 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.828536274541, Press = -0.741828570477513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8111.4391 -8111.4391 -8178.462 -8178.462 259.38573 259.38573 23423.703 23423.703 -1937.0979 -1937.0979 60000 -8112.5616 -8112.5616 -8178.0635 -8178.0635 253.49897 253.49897 23385.579 23385.579 679.52853 679.52853 Loop time of 22.1999 on 1 procs for 1000 steps with 2000 atoms Performance: 3.892 ns/day, 6.167 hours/ns, 45.045 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.915 | 21.915 | 21.915 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.17 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.23262 | 0.23262 | 0.23262 | 0.0 | 1.05 Other | | 0.01415 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.836255650543, Press = 0.747268290940384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8112.5616 -8112.5616 -8178.0635 -8178.0635 253.49897 253.49897 23385.579 23385.579 679.52853 679.52853 61000 -8110.3594 -8110.3594 -8175.7619 -8175.7619 253.11449 253.11449 23401.663 23401.663 -577.28225 -577.28225 Loop time of 27.2278 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.563 hours/ns, 36.727 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.693 | 26.693 | 26.693 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36227 | 0.36227 | 0.36227 | 0.0 | 1.33 Other | | 0.05408 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881547000574, Press = -0.807869937985681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8110.3594 -8110.3594 -8175.7619 -8175.7619 253.11449 253.11449 23401.663 23401.663 -577.28225 -577.28225 62000 -8116.5448 -8116.5448 -8178.4656 -8178.4656 239.63996 239.63996 23396.692 23396.692 -468.0859 -468.0859 Loop time of 25.6344 on 1 procs for 1000 steps with 2000 atoms Performance: 3.370 ns/day, 7.121 hours/ns, 39.010 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.264 | 25.264 | 25.264 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21286 | 0.21286 | 0.21286 | 0.0 | 0.83 Other | | 0.03384 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.869870365176, Press = 0.56165774082397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8116.5448 -8116.5448 -8178.4656 -8178.4656 239.63996 239.63996 23396.692 23396.692 -468.0859 -468.0859 63000 -8111.4968 -8111.4968 -8178.2952 -8178.2952 258.51661 258.51661 23384.731 23384.731 745.7301 745.7301 Loop time of 27.1778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.179 ns/day, 7.549 hours/ns, 36.795 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.882 | 26.882 | 26.882 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058308 | 0.058308 | 0.058308 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22363 | 0.22363 | 0.22363 | 0.0 | 0.82 Other | | 0.01409 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.84456715811, Press = -1.68940319079003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8111.4968 -8111.4968 -8178.2952 -8178.2952 258.51661 258.51661 23384.731 23384.731 745.7301 745.7301 64000 -8110.3359 -8110.3359 -8176.5361 -8176.5361 256.20176 256.20176 23416.739 23416.739 -881.57655 -881.57655 Loop time of 30.589 on 1 procs for 1000 steps with 2000 atoms Performance: 2.825 ns/day, 8.497 hours/ns, 32.691 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.264 | 30.264 | 30.264 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13815 | 0.13815 | 0.13815 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17332 | 0.17332 | 0.17332 | 0.0 | 0.57 Other | | 0.01373 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.83298133058, Press = 1.04245711170726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8110.3359 -8110.3359 -8176.5361 -8176.5361 256.20176 256.20176 23416.739 23416.739 -881.57655 -881.57655 65000 -8113.2576 -8113.2576 -8177.5581 -8177.5581 248.84952 248.84952 23378.299 23378.299 1240.1932 1240.1932 Loop time of 31.8589 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.850 hours/ns, 31.388 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.453 | 31.453 | 31.453 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17753 | 0.17753 | 0.17753 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19416 | 0.19416 | 0.19416 | 0.0 | 0.61 Other | | 0.03373 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846030658306, Press = -0.490023507309201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8113.2576 -8113.2576 -8177.5581 -8177.5581 248.84952 248.84952 23378.299 23378.299 1240.1932 1240.1932 66000 -8110.781 -8110.781 -8177.7672 -8177.7672 259.24359 259.24359 23414.748 23414.748 -1411.4537 -1411.4537 Loop time of 30.1215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.868 ns/day, 8.367 hours/ns, 33.199 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.646 | 29.646 | 29.646 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097825 | 0.097825 | 0.097825 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34401 | 0.34401 | 0.34401 | 0.0 | 1.14 Other | | 0.03382 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.886160913059, Press = 0.34914494723537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8110.781 -8110.781 -8177.7672 -8177.7672 259.24359 259.24359 23414.748 23414.748 -1411.4537 -1411.4537 67000 -8112.9933 -8112.9933 -8178.4902 -8178.4902 253.47977 253.47977 23375.494 23375.494 1488.5684 1488.5684 Loop time of 32.0286 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.897 hours/ns, 31.222 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.605 | 31.605 | 31.605 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09775 | 0.09775 | 0.09775 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24259 | 0.24259 | 0.24259 | 0.0 | 0.76 Other | | 0.08357 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913994600402, Press = -0.318972866143307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8112.9933 -8112.9933 -8178.4902 -8178.4902 253.47977 253.47977 23375.494 23375.494 1488.5684 1488.5684 68000 -8108.7382 -8108.7382 -8176.2345 -8176.2345 261.2177 261.2177 23426.48 23426.48 -1902.0713 -1902.0713 Loop time of 33.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.173 hours/ns, 30.283 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.641 | 32.641 | 32.641 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22686 | 0.22686 | 0.22686 | 0.0 | 0.69 Other | | 0.03491 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.935115900344, Press = -0.444862479892695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8108.7382 -8108.7382 -8176.2345 -8176.2345 261.2177 261.2177 23426.48 23426.48 -1902.0713 -1902.0713 69000 -8113.6082 -8113.6082 -8180.1465 -8180.1465 257.5099 257.5099 23357.201 23357.201 2839.6732 2839.6732 Loop time of 34.4456 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.568 hours/ns, 29.031 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.987 | 33.987 | 33.987 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057264 | 0.057264 | 0.057264 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35431 | 0.35431 | 0.35431 | 0.0 | 1.03 Other | | 0.04727 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.964176235014, Press = 0.622656300602721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8113.6082 -8113.6082 -8180.1465 -8180.1465 257.5099 257.5099 23357.201 23357.201 2839.6732 2839.6732 70000 -8110.4818 -8110.4818 -8176.8661 -8176.8661 256.91423 256.91423 23427.232 23427.232 -2184.4986 -2184.4986 Loop time of 41.011 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.392 hours/ns, 24.384 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.615 | 40.615 | 40.615 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23359 | 0.23359 | 0.23359 | 0.0 | 0.57 Other | | 0.01414 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.990254727857, Press = -0.756028041077629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8110.4818 -8110.4818 -8176.8661 -8176.8661 256.91423 256.91423 23427.232 23427.232 -2184.4986 -2184.4986 71000 -8112.0475 -8112.0475 -8177.1682 -8177.1682 252.02409 252.02409 23382.241 23382.241 942.30296 942.30296 Loop time of 41.0817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.412 hours/ns, 24.342 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.624 | 40.624 | 40.624 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12819 | 0.12819 | 0.12819 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26568 | 0.26568 | 0.26568 | 0.0 | 0.65 Other | | 0.06405 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.970394482054, Press = 0.554442471187499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8112.0475 -8112.0475 -8177.1682 -8177.1682 252.02409 252.02409 23382.241 23382.241 942.30296 942.30296 72000 -8115.8566 -8115.8566 -8179.5887 -8179.5887 246.64973 246.64973 23401.092 23401.092 -815.04299 -815.04299 Loop time of 38.0296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.564 hours/ns, 26.295 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.429 | 37.429 | 37.429 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14819 | 0.14819 | 0.14819 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35823 | 0.35823 | 0.35823 | 0.0 | 0.94 Other | | 0.0943 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953182932366, Press = -0.397616181043497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8115.8566 -8115.8566 -8179.5887 -8179.5887 246.64973 246.64973 23401.092 23401.092 -815.04299 -815.04299 73000 -8111.2947 -8111.2947 -8178.0807 -8178.0807 258.46873 258.46873 23381.843 23381.843 1304.2981 1304.2981 Loop time of 41.761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.069 ns/day, 11.600 hours/ns, 23.946 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.142 | 41.142 | 41.142 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20005 | 0.20005 | 0.20005 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40442 | 0.40442 | 0.40442 | 0.0 | 0.97 Other | | 0.01433 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921998727595, Press = 0.274711713672782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8111.2947 -8111.2947 -8178.0807 -8178.0807 258.46873 258.46873 23381.843 23381.843 1304.2981 1304.2981 74000 -8110.2584 -8110.2584 -8176.2518 -8176.2518 255.40142 255.40142 23434.433 23434.433 -2540.92 -2540.92 Loop time of 39.8841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.166 ns/day, 11.079 hours/ns, 25.073 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.377 | 39.377 | 39.377 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.32 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28558 | 0.28558 | 0.28558 | 0.0 | 0.72 Other | | 0.09409 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919370907578, Press = -0.941887704747065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8110.2584 -8110.2584 -8176.2518 -8176.2518 255.40142 255.40142 23434.433 23434.433 -2540.92 -2540.92 75000 -8112.169 -8112.169 -8177.4749 -8177.4749 252.7409 252.7409 23373.21 23373.21 1740.9645 1740.9645 Loop time of 38.4384 on 1 procs for 1000 steps with 2000 atoms Performance: 2.248 ns/day, 10.677 hours/ns, 26.016 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.832 | 37.832 | 37.832 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17799 | 0.17799 | 0.17799 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34451 | 0.34451 | 0.34451 | 0.0 | 0.90 Other | | 0.08404 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.96091173455, Press = 0.621283550835195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8112.169 -8112.169 -8177.4749 -8177.4749 252.7409 252.7409 23373.21 23373.21 1740.9645 1740.9645 76000 -8111.626 -8111.626 -8177.3788 -8177.3788 254.47005 254.47005 23413.19 23413.19 -1347.1969 -1347.1969 Loop time of 36.7078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.354 ns/day, 10.197 hours/ns, 27.242 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.181 | 36.181 | 36.181 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33143 | 0.33143 | 0.33143 | 0.0 | 0.90 Other | | 0.03863 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958858726584, Press = -0.458936570467276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8111.626 -8111.626 -8177.3788 -8177.3788 254.47005 254.47005 23413.19 23413.19 -1347.1969 -1347.1969 77000 -8111.9807 -8111.9807 -8177.2265 -8177.2265 252.50798 252.50798 23389.939 23389.939 484.55707 484.55707 Loop time of 36.1792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.388 ns/day, 10.050 hours/ns, 27.640 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.764 | 35.764 | 35.764 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2634 | 0.2634 | 0.2634 | 0.0 | 0.73 Other | | 0.01432 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.996593054217, Press = -0.201909828009689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8111.9807 -8111.9807 -8177.2265 -8177.2265 252.50798 252.50798 23389.939 23389.939 484.55707 484.55707 78000 -8110.5325 -8110.5325 -8177.7715 -8177.7715 260.22175 260.22175 23405.79 23405.79 -670.74784 -670.74784 Loop time of 34.8844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.690 hours/ns, 28.666 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.42 | 34.42 | 34.42 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26317 | 0.26317 | 0.26317 | 0.0 | 0.75 Other | | 0.03388 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23395.5225649672 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0