# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.24417295455933*${_u_distance} variable latticeconst_converted equal 5.24417295455933*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24417295455933 Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000473022 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144221.835764993 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144221.835764993*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144221.835764993 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -182.18969 -182.18969 -354.39869 -354.39869 333.15 333.15 144221.84 144221.84 1275.3922 1275.3922 1000 -28.014082 -28.014082 -189.19077 -189.19077 311.80723 311.80723 202654.5 202654.5 2203.8921 2203.8921 Loop time of 255.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.055 hours/ns, 3.909 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.37 | 250.37 | 250.37 | 0.0 | 97.88 Neigh | 4.557 | 4.557 | 4.557 | 0.0 | 1.78 Comm | 0.32353 | 0.32353 | 0.32353 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50067 | 0.50067 | 0.50067 | 0.0 | 0.20 Other | | 0.04601 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17451 ave 17451 max 17451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.51008e+06 ave 3.51008e+06 max 3.51008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3510076 Ave neighs/atom = 877.519 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28.014082 -28.014082 -189.19077 -189.19077 311.80723 311.80723 202654.5 202654.5 2203.8921 2203.8921 2000 29.07518 29.07518 -143.31494 -143.31494 333.50037 333.50037 270143.56 270143.56 1061.6224 1061.6224 Loop time of 177.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.486 ns/day, 49.391 hours/ns, 5.624 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.08 | 173.08 | 173.08 | 0.0 | 97.34 Neigh | 3.8534 | 3.8534 | 3.8534 | 0.0 | 2.17 Comm | 0.39182 | 0.39182 | 0.39182 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41564 | 0.41564 | 0.41564 | 0.0 | 0.23 Other | | 0.06407 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15120 ave 15120 max 15120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.63442e+06 ave 2.63442e+06 max 2.63442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2634416 Ave neighs/atom = 658.604 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 29.07518 29.07518 -143.31494 -143.31494 333.50037 333.50037 270143.56 270143.56 1061.6224 1061.6224 3000 55.424121 55.424121 -116.22053 -116.22053 332.05822 332.05822 335593.84 335593.84 645.43164 645.43164 Loop time of 133.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.125 hours/ns, 7.482 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.71 | 130.71 | 130.71 | 0.0 | 97.80 Neigh | 2.3145 | 2.3145 | 2.3145 | 0.0 | 1.73 Comm | 0.25047 | 0.25047 | 0.25047 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33469 | 0.33469 | 0.33469 | 0.0 | 0.25 Other | | 0.0427 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13612 ave 13612 max 13612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.1122e+06 ave 2.1122e+06 max 2.1122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2112196 Ave neighs/atom = 528.049 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 55.424121 55.424121 -116.22053 -116.22053 332.05822 332.05822 335593.84 335593.84 645.43164 645.43164 4000 78.01668 78.01668 -95.269678 -95.269678 335.23421 335.23421 407704.83 407704.83 488.66545 488.66545 Loop time of 98.9641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.490 hours/ns, 10.105 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.301 | 96.301 | 96.301 | 0.0 | 97.31 Neigh | 2.0128 | 2.0128 | 2.0128 | 0.0 | 2.03 Comm | 0.17235 | 0.17235 | 0.17235 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41608 | 0.41608 | 0.41608 | 0.0 | 0.42 Other | | 0.06201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12420 ave 12420 max 12420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74111e+06 ave 1.74111e+06 max 1.74111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1741108 Ave neighs/atom = 435.277 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 78.01668 78.01668 -95.269678 -95.269678 335.23421 335.23421 407704.83 407704.83 488.66545 488.66545 5000 93.114995 93.114995 -79.241373 -79.241373 333.43508 333.43508 488722.82 488722.82 377.19425 377.19425 Loop time of 76.1812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.161 hours/ns, 13.127 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.929 | 73.929 | 73.929 | 0.0 | 97.04 Neigh | 1.7333 | 1.7333 | 1.7333 | 0.0 | 2.28 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 0.23 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.30056 | 0.30056 | 0.30056 | 0.0 | 0.39 Other | | 0.04147 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11385 ave 11385 max 11385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.44382e+06 ave 1.44382e+06 max 1.44382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1443820 Ave neighs/atom = 360.955 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.185658936261, Press = 391.837809328281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 93.114995 93.114995 -79.241373 -79.241373 333.43508 333.43508 488722.82 488722.82 377.19425 377.19425 6000 106.3683 106.3683 -67.197454 -67.197454 335.77472 335.77472 582369.33 582369.33 317.50015 317.50015 Loop time of 67.5528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.765 hours/ns, 14.803 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.5 | 65.5 | 65.5 | 0.0 | 96.96 Neigh | 1.4302 | 1.4302 | 1.4302 | 0.0 | 2.12 Comm | 0.21102 | 0.21102 | 0.21102 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37036 | 0.37036 | 0.37036 | 0.0 | 0.55 Other | | 0.04104 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10478 ave 10478 max 10478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20843e+06 ave 1.20843e+06 max 1.20843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208430 Ave neighs/atom = 302.108 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200013678332, Press = 350.636838452734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 106.3683 106.3683 -67.197454 -67.197454 335.77472 335.77472 582369.33 582369.33 317.50015 317.50015 7000 113.91128 113.91128 -56.423222 -56.423222 329.52364 329.52364 690224.53 690224.53 252.73762 252.73762 Loop time of 57.2962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.916 hours/ns, 17.453 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.553 | 55.553 | 55.553 | 0.0 | 96.96 Neigh | 1.2222 | 1.2222 | 1.2222 | 0.0 | 2.13 Comm | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31957 | 0.31957 | 0.31957 | 0.0 | 0.56 Other | | 0.04011 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9711 ave 9711 max 9711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02788e+06 ave 1.02788e+06 max 1.02788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1027884 Ave neighs/atom = 256.971 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.008514610451, Press = 316.951509323174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 113.91128 113.91128 -56.423222 -56.423222 329.52364 329.52364 690224.53 690224.53 252.73762 252.73762 8000 125.19477 125.19477 -48.926657 -48.926657 336.84971 336.84971 814676.03 814676.03 213.47531 213.47531 Loop time of 45.0122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.503 hours/ns, 22.216 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.423 | 43.423 | 43.423 | 0.0 | 96.47 Neigh | 0.91161 | 0.91161 | 0.91161 | 0.0 | 2.03 Comm | 0.26287 | 0.26287 | 0.26287 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37474 | 0.37474 | 0.37474 | 0.0 | 0.83 Other | | 0.04049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8936 ave 8936 max 8936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 871366 ave 871366 max 871366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871366 Ave neighs/atom = 217.841 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.056225737355, Press = 288.464874407782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 125.19477 125.19477 -48.926657 -48.926657 336.84971 336.84971 814676.03 814676.03 213.47531 213.47531 9000 131.72019 131.72019 -41.310076 -41.310076 334.73879 334.73879 962095.48 962095.48 180.12472 180.12472 Loop time of 40.6263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.285 hours/ns, 24.615 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.117 | 39.117 | 39.117 | 0.0 | 96.29 Neigh | 1.0018 | 1.0018 | 1.0018 | 0.0 | 2.47 Comm | 0.097394 | 0.097394 | 0.097394 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39022 | 0.39022 | 0.39022 | 0.0 | 0.96 Other | | 0.0198 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8236 ave 8236 max 8236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736694 ave 736694 max 736694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736694 Ave neighs/atom = 184.173 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.102973079185, Press = 266.022832128938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 131.72019 131.72019 -41.310076 -41.310076 334.73879 334.73879 962095.48 962095.48 180.12472 180.12472 10000 136.41519 136.41519 -35.639788 -35.639788 332.85203 332.85203 1134462.2 1134462.2 152.36341 152.36341 Loop time of 34.9692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.471 ns/day, 9.714 hours/ns, 28.597 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.723 | 33.723 | 33.723 | 0.0 | 96.44 Neigh | 0.72338 | 0.72338 | 0.72338 | 0.0 | 2.07 Comm | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.41 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33931 | 0.33931 | 0.33931 | 0.0 | 0.97 Other | | 0.03924 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7697 ave 7697 max 7697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625308 ave 625308 max 625308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625308 Ave neighs/atom = 156.327 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15099924188, Press = 246.267707291453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 136.41519 136.41519 -35.639788 -35.639788 332.85203 332.85203 1134462.2 1134462.2 152.36341 152.36341 11000 139.45784 139.45784 -29.179181 -29.179181 326.23976 326.23976 1340104.2 1340104.2 131.03207 131.03207 Loop time of 27.3008 on 1 procs for 1000 steps with 4000 atoms Performance: 3.165 ns/day, 7.584 hours/ns, 36.629 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.978 | 25.978 | 25.978 | 0.0 | 95.15 Neigh | 0.7934 | 0.7934 | 0.7934 | 0.0 | 2.91 Comm | 0.090899 | 0.090899 | 0.090899 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39966 | 0.39966 | 0.39966 | 0.0 | 1.46 Other | | 0.03902 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525832 ave 525832 max 525832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525832 Ave neighs/atom = 131.458 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331350145502, Press = 229.438446393247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 139.45784 139.45784 -29.179181 -29.179181 326.23976 326.23976 1340104.2 1340104.2 131.03207 131.03207 12000 144.0497 144.0497 -25.394462 -25.394462 327.80123 327.80123 1580332.7 1580332.7 107.83418 107.83418 Loop time of 24.3089 on 1 procs for 1000 steps with 4000 atoms Performance: 3.554 ns/day, 6.752 hours/ns, 41.137 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.116 | 23.116 | 23.116 | 0.0 | 95.09 Neigh | 0.66886 | 0.66886 | 0.66886 | 0.0 | 2.75 Comm | 0.067371 | 0.067371 | 0.067371 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40873 | 0.40873 | 0.40873 | 0.0 | 1.68 Other | | 0.04834 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6660 ave 6660 max 6660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449104 ave 449104 max 449104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449104 Ave neighs/atom = 112.276 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.297603343533, Press = 214.08785411385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 144.0497 144.0497 -25.394462 -25.394462 327.80123 327.80123 1580332.7 1580332.7 107.83418 107.83418 13000 150.35218 150.35218 -21.426844 -21.426844 332.31817 332.31817 1861809.1 1861809.1 94.974023 94.974023 Loop time of 21.2693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.062 ns/day, 5.908 hours/ns, 47.016 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.187 | 20.187 | 20.187 | 0.0 | 94.91 Neigh | 0.59142 | 0.59142 | 0.59142 | 0.0 | 2.78 Comm | 0.085125 | 0.085125 | 0.085125 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36225 | 0.36225 | 0.36225 | 0.0 | 1.70 Other | | 0.04349 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198 ave 6198 max 6198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377618 ave 377618 max 377618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377618 Ave neighs/atom = 94.4045 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166445235909, Press = 200.266613909518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 150.35218 150.35218 -21.426844 -21.426844 332.31817 332.31817 1861809.1 1861809.1 94.974023 94.974023 14000 152.11188 152.11188 -18.742364 -18.742364 330.52911 330.52911 2195156.8 2195156.8 79.925668 79.925668 Loop time of 17.8179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.849 ns/day, 4.949 hours/ns, 56.123 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.849 | 16.849 | 16.849 | 0.0 | 94.56 Neigh | 0.47658 | 0.47658 | 0.47658 | 0.0 | 2.67 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31864 | 0.31864 | 0.31864 | 0.0 | 1.79 Other | | 0.05768 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5778 ave 5778 max 5778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320984 ave 320984 max 320984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320984 Ave neighs/atom = 80.246 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172192415659, Press = 187.886360958208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 152.11188 152.11188 -18.742364 -18.742364 330.52911 330.52911 2195156.8 2195156.8 79.925668 79.925668 15000 152.50879 152.50879 -15.826949 -15.826949 325.65689 325.65689 2587251.7 2587251.7 66.792158 66.792158 Loop time of 15.7335 on 1 procs for 1000 steps with 4000 atoms Performance: 5.491 ns/day, 4.370 hours/ns, 63.559 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 94.03 Neigh | 0.48412 | 0.48412 | 0.48412 | 0.0 | 3.08 Comm | 0.079453 | 0.079453 | 0.079453 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33837 | 0.33837 | 0.33837 | 0.0 | 2.15 Other | | 0.03732 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403 ave 5403 max 5403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273214 ave 273214 max 273214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273214 Ave neighs/atom = 68.3035 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147893795456, Press = 176.678352731203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 152.50879 152.50879 -15.826949 -15.826949 325.65689 325.65689 2587251.7 2587251.7 66.792158 66.792158 16000 155.63807 155.63807 -12.771405 -12.771405 325.79954 325.79954 3049272.2 3049272.2 58.156341 58.156341 Loop time of 12.2648 on 1 procs for 1000 steps with 4000 atoms Performance: 7.045 ns/day, 3.407 hours/ns, 81.534 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.37 | 11.37 | 11.37 | 0.0 | 92.71 Neigh | 0.464 | 0.464 | 0.464 | 0.0 | 3.78 Comm | 0.077929 | 0.077929 | 0.077929 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31563 | 0.31563 | 0.31563 | 0.0 | 2.57 Other | | 0.03693 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231556 ave 231556 max 231556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231556 Ave neighs/atom = 57.889 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.100281937865, Press = 166.504355387084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 155.63807 155.63807 -12.771405 -12.771405 325.79954 325.79954 3049272.2 3049272.2 58.156341 58.156341 17000 162.39345 162.39345 -11.182423 -11.182423 335.7943 335.7943 3595527.2 3595527.2 50.320039 50.320039 Loop time of 11.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 7.577 ns/day, 3.167 hours/ns, 87.700 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 92.34 Neigh | 0.41517 | 0.41517 | 0.41517 | 0.0 | 3.64 Comm | 0.03491 | 0.03491 | 0.03491 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3468 | 0.3468 | 0.3468 | 0.0 | 3.04 Other | | 0.07672 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196242 ave 196242 max 196242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196242 Ave neighs/atom = 49.0605 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069544721506, Press = 157.257034251301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 162.39345 162.39345 -11.182423 -11.182423 335.7943 335.7943 3595527.2 3595527.2 50.320039 50.320039 18000 161.61347 161.61347 -9.6485257 -9.6485257 331.31793 331.31793 4234807.7 4234807.7 42.229688 42.229688 Loop time of 10.0538 on 1 procs for 1000 steps with 4000 atoms Performance: 8.594 ns/day, 2.793 hours/ns, 99.465 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1931 | 9.1931 | 9.1931 | 0.0 | 91.44 Neigh | 0.45285 | 0.45285 | 0.45285 | 0.0 | 4.50 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33808 | 0.33808 | 0.33808 | 0.0 | 3.36 Other | | 0.03651 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167294 ave 167294 max 167294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167294 Ave neighs/atom = 41.8235 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.080039414665, Press = 148.772942521798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.61347 161.61347 -9.6485257 -9.6485257 331.31793 331.31793 4234807.7 4234807.7 42.229688 42.229688 19000 163.27269 163.27269 -8.3813491 -8.3813491 332.07637 332.07637 4989068.9 4989068.9 35.718974 35.718974 Loop time of 9.06368 on 1 procs for 1000 steps with 4000 atoms Performance: 9.533 ns/day, 2.518 hours/ns, 110.331 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.204 | 8.204 | 8.204 | 0.0 | 90.52 Neigh | 0.41487 | 0.41487 | 0.41487 | 0.0 | 4.58 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31747 | 0.31747 | 0.31747 | 0.0 | 3.50 Other | | 0.0761 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4077 ave 4077 max 4077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142816 ave 142816 max 142816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142816 Ave neighs/atom = 35.704 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.104538587833, Press = 141.018081164141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 163.27269 163.27269 -8.3813491 -8.3813491 332.07637 332.07637 4989068.9 4989068.9 35.718974 35.718974 20000 165.92151 165.92151 -7.0872058 -7.0872058 334.69709 334.69709 5873837.7 5873837.7 31.273587 31.273587 Loop time of 8.04735 on 1 procs for 1000 steps with 4000 atoms Performance: 10.736 ns/day, 2.235 hours/ns, 124.264 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2221 | 7.2221 | 7.2221 | 0.0 | 89.75 Neigh | 0.33401 | 0.33401 | 0.33401 | 0.0 | 4.15 Comm | 0.04916 | 0.04916 | 0.04916 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38602 | 0.38602 | 0.38602 | 0.0 | 4.80 Other | | 0.05599 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121714 ave 121714 max 121714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121714 Ave neighs/atom = 30.4285 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.101224482254, Press = 133.895951684371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 165.92151 165.92151 -7.0872058 -7.0872058 334.69709 334.69709 5873837.7 5873837.7 31.273587 31.273587 21000 164.57288 164.57288 -5.8251315 -5.8251315 329.6465 329.6465 6914058.5 6914058.5 26.383648 26.383648 Loop time of 6.91114 on 1 procs for 1000 steps with 4000 atoms Performance: 12.502 ns/day, 1.920 hours/ns, 144.694 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0453 | 6.0453 | 6.0453 | 0.0 | 87.47 Neigh | 0.40469 | 0.40469 | 0.40469 | 0.0 | 5.86 Comm | 0.027729 | 0.027729 | 0.027729 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41757 | 0.41757 | 0.41757 | 0.0 | 6.04 Other | | 0.01581 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3534 ave 3534 max 3534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103276 ave 103276 max 103276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103276 Ave neighs/atom = 25.819 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069564200146, Press = 127.348232221128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 164.57288 164.57288 -5.8251315 -5.8251315 329.6465 329.6465 6914058.5 6914058.5 26.383648 26.383648 22000 166.29011 166.29011 -5.1622124 -5.1622124 331.68615 331.68615 8135699.6 8135699.6 22.176205 22.176205 Loop time of 5.45116 on 1 procs for 1000 steps with 4000 atoms Performance: 15.850 ns/day, 1.514 hours/ns, 183.447 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7367 | 4.7367 | 4.7367 | 0.0 | 86.89 Neigh | 0.37711 | 0.37711 | 0.37711 | 0.0 | 6.92 Comm | 0.045969 | 0.045969 | 0.045969 | 0.0 | 0.84 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.25585 | 0.25585 | 0.25585 | 0.0 | 4.69 Other | | 0.03552 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87462 ave 87462 max 87462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87462 Ave neighs/atom = 21.8655 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.995908049098, Press = 121.317886328539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 166.29011 166.29011 -5.1622124 -5.1622124 331.68615 331.68615 8135699.6 8135699.6 22.176205 22.176205 23000 167.68562 167.68562 -4.0957937 -4.0957937 332.32279 332.32279 9567963.4 9567963.4 19.064958 19.064958 Loop time of 5.12412 on 1 procs for 1000 steps with 4000 atoms Performance: 16.861 ns/day, 1.423 hours/ns, 195.155 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3665 | 4.3665 | 4.3665 | 0.0 | 85.21 Neigh | 0.32186 | 0.32186 | 0.32186 | 0.0 | 6.28 Comm | 0.044881 | 0.044881 | 0.044881 | 0.0 | 0.88 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37583 | 0.37583 | 0.37583 | 0.0 | 7.33 Other | | 0.01502 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74172 ave 74172 max 74172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74172 Ave neighs/atom = 18.543 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907835231515, Press = 115.753242290871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 167.68562 167.68562 -4.0957937 -4.0957937 332.32279 332.32279 9567963.4 9567963.4 19.064958 19.064958 24000 168.6174 168.6174 -3.8056081 -3.8056081 333.56401 333.56401 11241904 11241904 16.239403 16.239403 Loop time of 4.36303 on 1 procs for 1000 steps with 4000 atoms Performance: 19.803 ns/day, 1.212 hours/ns, 229.198 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6056 | 3.6056 | 3.6056 | 0.0 | 82.64 Neigh | 0.33171 | 0.33171 | 0.33171 | 0.0 | 7.60 Comm | 0.063379 | 0.063379 | 0.063379 | 0.0 | 1.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32979 | 0.32979 | 0.32979 | 0.0 | 7.56 Other | | 0.03257 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 15.7425 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850595862005, Press = 110.60528600766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 168.6174 168.6174 -3.8056081 -3.8056081 333.56401 333.56401 11241904 11241904 16.239403 16.239403 25000 171.90459 171.90459 -3.0509462 -3.0509462 338.46334 338.46334 13213197 13213197 14.122235 14.122235 Loop time of 3.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 24.051 ns/day, 0.998 hours/ns, 278.366 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9762 | 2.9762 | 2.9762 | 0.0 | 82.85 Neigh | 0.18116 | 0.18116 | 0.18116 | 0.0 | 5.04 Comm | 0.060259 | 0.060259 | 0.060259 | 0.0 | 1.68 Output | 0.020063 | 0.020063 | 0.020063 | 0.0 | 0.56 Modify | 0.2987 | 0.2987 | 0.2987 | 0.0 | 8.31 Other | | 0.05598 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53500 ave 53500 max 53500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53500 Ave neighs/atom = 13.375 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885005303863, Press = 105.846285756303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 171.90459 171.90459 -3.0509462 -3.0509462 338.46334 338.46334 13213197 13213197 14.122235 14.122235 26000 170.69006 170.69006 -2.4770509 -2.4770509 335.00352 335.00352 15540062 15540062 11.935418 11.935418 Loop time of 3.31248 on 1 procs for 1000 steps with 4000 atoms Performance: 26.083 ns/day, 0.920 hours/ns, 301.889 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6474 | 2.6474 | 2.6474 | 0.0 | 79.92 Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 7.01 Comm | 0.060872 | 0.060872 | 0.060872 | 0.0 | 1.84 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35773 | 0.35773 | 0.35773 | 0.0 | 10.80 Other | | 0.01414 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2507 ave 2507 max 2507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45642 ave 45642 max 45642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45642 Ave neighs/atom = 11.4105 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.952296935307, Press = 101.438037992056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 170.69006 170.69006 -2.4770509 -2.4770509 335.00352 335.00352 15540062 15540062 11.935418 11.935418 27000 165.78699 165.78699 -2.3281855 -2.3281855 325.2302 325.2302 18255535 18255535 9.7471009 9.7471009 Loop time of 2.90793 on 1 procs for 1000 steps with 4000 atoms Performance: 29.712 ns/day, 0.808 hours/ns, 343.887 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3411 | 2.3411 | 2.3411 | 0.0 | 80.51 Neigh | 0.20129 | 0.20129 | 0.20129 | 0.0 | 6.92 Comm | 0.060242 | 0.060242 | 0.060242 | 0.0 | 2.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27169 | 0.27169 | 0.27169 | 0.0 | 9.34 Other | | 0.0336 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38702 ave 38702 max 38702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38702 Ave neighs/atom = 9.6755 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905092300924, Press = 97.3386366348525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.07 | 25.07 | 25.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 165.78699 165.78699 -2.3281855 -2.3281855 325.2302 325.2302 18255535 18255535 9.7471009 9.7471009 28000 171.62575 171.62575 -1.885152 -1.885152 335.66861 335.66861 21437758 21437758 8.6840769 8.6840769 Loop time of 2.8183 on 1 procs for 1000 steps with 4000 atoms Performance: 30.657 ns/day, 0.783 hours/ns, 354.824 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2076 | 2.2076 | 2.2076 | 0.0 | 78.33 Neigh | 0.28743 | 0.28743 | 0.28743 | 0.0 | 10.20 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 1.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27002 | 0.27002 | 0.27002 | 0.0 | 9.58 Other | | 0.0136 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2240 ave 2240 max 2240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33152 ave 33152 max 33152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33152 Ave neighs/atom = 8.288 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894070539059, Press = 93.5253212964333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 171.62575 171.62575 -1.885152 -1.885152 335.66861 335.66861 21437758 21437758 8.6840769 8.6840769 29000 170.85823 170.85823 -1.7512725 -1.7512725 333.92478 333.92478 25172105 25172105 7.2380451 7.2380451 Loop time of 1.91722 on 1 procs for 1000 steps with 4000 atoms Performance: 45.065 ns/day, 0.533 hours/ns, 521.587 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5605 | 1.5605 | 1.5605 | 0.0 | 81.39 Neigh | 0.13174 | 0.13174 | 0.13174 | 0.0 | 6.87 Comm | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.97 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19306 | 0.19306 | 0.19306 | 0.0 | 10.07 Other | | 0.01336 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2086 ave 2086 max 2086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28370 ave 28370 max 28370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28370 Ave neighs/atom = 7.0925 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897683033563, Press = 89.971771685844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.09 | 25.09 | 25.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 170.85823 170.85823 -1.7512725 -1.7512725 333.92478 333.92478 25172105 25172105 7.2380451 7.2380451 30000 169.56052 169.56052 -1.677933 -1.677933 331.27239 331.27239 29540104 29540104 6.1305548 6.1305548 Loop time of 2.16211 on 1 procs for 1000 steps with 4000 atoms Performance: 39.961 ns/day, 0.601 hours/ns, 462.512 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5918 | 1.5918 | 1.5918 | 0.0 | 73.62 Neigh | 0.18656 | 0.18656 | 0.18656 | 0.0 | 8.63 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 0.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35303 | 0.35303 | 0.35303 | 0.0 | 16.33 Other | | 0.01306 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1952 ave 1952 max 1952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24188 ave 24188 max 24188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24188 Ave neighs/atom = 6.047 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916068545159, Press = 86.6544397492726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 169.56052 169.56052 -1.677933 -1.677933 331.27239 331.27239 29540104 29540104 6.1305548 6.1305548 31000 171.30356 171.30356 -1.3131149 -1.3131149 333.93866 333.93866 34657400 34657400 5.3264458 5.3264458 Loop time of 1.90702 on 1 procs for 1000 steps with 4000 atoms Performance: 45.306 ns/day, 0.530 hours/ns, 524.379 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4044 | 1.4044 | 1.4044 | 0.0 | 73.64 Neigh | 0.15726 | 0.15726 | 0.15726 | 0.0 | 8.25 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 0.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29497 | 0.29497 | 0.29497 | 0.0 | 15.47 Other | | 0.03335 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20778 ave 20778 max 20778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20778 Ave neighs/atom = 5.1945 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917517079409, Press = 83.5536348551585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.13 | 25.13 | 25.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.30356 171.30356 -1.3131149 -1.3131149 333.93866 333.93866 34657400 34657400 5.3264458 5.3264458 32000 175.61041 175.61041 -1.0152015 -1.0152015 341.69423 341.69423 40667471 40667471 4.6532751 4.6532751 Loop time of 2.19577 on 1 procs for 1000 steps with 4000 atoms Performance: 39.348 ns/day, 0.610 hours/ns, 455.421 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.629 | 1.629 | 1.629 | 0.0 | 74.19 Neigh | 0.20332 | 0.20332 | 0.20332 | 0.0 | 9.26 Comm | 0.036397 | 0.036397 | 0.036397 | 0.0 | 1.66 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29397 | 0.29397 | 0.29397 | 0.0 | 13.39 Other | | 0.03306 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17644 ave 17644 max 17644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17644 Ave neighs/atom = 4.411 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958514858251, Press = 80.6513287291435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.16 | 25.16 | 25.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 175.61041 175.61041 -1.0152015 -1.0152015 341.69423 341.69423 40667471 40667471 4.6532751 4.6532751 33000 170.72277 170.72277 -0.91454657 -0.91454657 332.04403 332.04403 47713052 47713052 3.8507945 3.8507945 Loop time of 1.78799 on 1 procs for 1000 steps with 4000 atoms Performance: 48.322 ns/day, 0.497 hours/ns, 559.288 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 69.59 Neigh | 0.12471 | 0.12471 | 0.12471 | 0.0 | 6.97 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35138 | 0.35138 | 0.35138 | 0.0 | 19.65 Other | | 0.05243 | | | 2.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15218 ave 15218 max 15218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15218 Ave neighs/atom = 3.8045 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986249132097, Press = 77.9299422341693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.19 | 25.19 | 25.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 170.72277 170.72277 -0.91454657 -0.91454657 332.04403 332.04403 47713052 47713052 3.8507945 3.8507945 34000 168.22545 168.22545 -0.78895434 -0.78895434 326.96983 326.96983 55928802 55928802 3.2150932 3.2150932 Loop time of 1.65802 on 1 procs for 1000 steps with 4000 atoms Performance: 52.110 ns/day, 0.461 hours/ns, 603.129 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2571 | 1.2571 | 1.2571 | 0.0 | 75.82 Neigh | 0.12458 | 0.12458 | 0.12458 | 0.0 | 7.51 Comm | 0.014789 | 0.014789 | 0.014789 | 0.0 | 0.89 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.24935 | 0.24935 | 0.24935 | 0.0 | 15.04 Other | | 0.01219 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1564 ave 1564 max 1564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13080 ave 13080 max 13080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13080 Ave neighs/atom = 3.27 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958785491428, Press = 75.37379617648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.21 | 25.21 | 25.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 168.22545 168.22545 -0.78895434 -0.78895434 326.96983 326.96983 55928802 55928802 3.2150932 3.2150932 35000 170.24599 170.24599 -0.70900896 -0.70900896 330.72404 330.72404 65548217 65548217 2.7777485 2.7777485 Loop time of 1.60344 on 1 procs for 1000 steps with 4000 atoms Performance: 53.884 ns/day, 0.445 hours/ns, 623.659 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 62.52 Neigh | 0.22756 | 0.22756 | 0.22756 | 0.0 | 14.19 Comm | 0.04524 | 0.04524 | 0.04524 | 0.0 | 2.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3152 | 0.3152 | 0.3152 | 0.0 | 19.66 Other | | 0.01296 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1463 ave 1463 max 1463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10938 ave 10938 max 10938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10938 Ave neighs/atom = 2.7345 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931848452429, Press = 72.9704344203726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.25 | 25.25 | 25.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 170.24599 170.24599 -0.70900896 -0.70900896 330.72404 330.72404 65548217 65548217 2.7777485 2.7777485 36000 172.04025 172.04025 -0.53686211 -0.53686211 333.86213 333.86213 76793613 76793613 2.3989121 2.3989121 Loop time of 1.50931 on 1 procs for 1000 steps with 4000 atoms Performance: 57.245 ns/day, 0.419 hours/ns, 662.554 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98222 | 0.98222 | 0.98222 | 0.0 | 65.08 Neigh | 0.16535 | 0.16535 | 0.16535 | 0.0 | 10.96 Comm | 0.034325 | 0.034325 | 0.034325 | 0.0 | 2.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31519 | 0.31519 | 0.31519 | 0.0 | 20.88 Other | | 0.01219 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1382 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 2.337 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925945564777, Press = 70.7073147115789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.29 | 25.29 | 25.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.04025 172.04025 -0.53686211 -0.53686211 333.86213 333.86213 76793613 76793613 2.3989121 2.3989121 37000 172.8465 172.8465 -0.52791259 -0.52791259 335.40455 335.40455 89958479 89958479 2.0557594 2.0557594 Loop time of 0.966401 on 1 procs for 1000 steps with 4000 atoms Performance: 89.404 ns/day, 0.268 hours/ns, 1034.767 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66977 | 0.66977 | 0.66977 | 0.0 | 69.31 Neigh | 0.082355 | 0.082355 | 0.082355 | 0.0 | 8.52 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 1.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18946 | 0.18946 | 0.18946 | 0.0 | 19.60 Other | | 0.01146 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7880 ave 7880 max 7880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7880 Ave neighs/atom = 1.97 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935406988561, Press = 68.5734377826554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.34 | 25.34 | 25.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 172.8465 172.8465 -0.52791259 -0.52791259 335.40455 335.40455 89958479 89958479 2.0557594 2.0557594 38000 173.50537 173.50537 -0.40684744 -0.40684744 336.44498 336.44498 1.0537333e+08 1.0537333e+08 1.7606896 1.7606896 Loop time of 1.39394 on 1 procs for 1000 steps with 4000 atoms Performance: 61.983 ns/day, 0.387 hours/ns, 717.393 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87788 | 0.87788 | 0.87788 | 0.0 | 62.98 Neigh | 0.13716 | 0.13716 | 0.13716 | 0.0 | 9.84 Comm | 0.013606 | 0.013606 | 0.013606 | 0.0 | 0.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35313 | 0.35313 | 0.35313 | 0.0 | 25.33 Other | | 0.01213 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1229 ave 1229 max 1229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6698 ave 6698 max 6698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6698 Ave neighs/atom = 1.6745 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9476480859, Press = 66.5588681927138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.42 | 25.42 | 25.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 173.50537 173.50537 -0.40684744 -0.40684744 336.44498 336.44498 1.0537333e+08 1.0537333e+08 1.7606896 1.7606896 39000 170.99029 170.99029 -0.26543166 -0.26543166 331.30581 331.30581 1.2336998e+08 1.2336998e+08 1.4875239 1.4875239 Loop time of 1.32679 on 1 procs for 1000 steps with 4000 atoms Performance: 65.120 ns/day, 0.369 hours/ns, 753.699 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84839 | 0.84839 | 0.84839 | 0.0 | 63.94 Neigh | 0.19611 | 0.19611 | 0.19611 | 0.0 | 14.78 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 1.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2484 | 0.2484 | 0.2484 | 0.0 | 18.72 Other | | 0.01107 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1153 ave 1153 max 1153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5572 ave 5572 max 5572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5572 Ave neighs/atom = 1.393 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.951268010124, Press = 64.6542589865501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.47 | 25.47 | 25.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 170.99029 170.99029 -0.26543166 -0.26543166 331.30581 331.30581 1.2336998e+08 1.2336998e+08 1.4875239 1.4875239 40000 171.29193 171.29193 -0.31269068 -0.31269068 331.98078 331.98078 1.4441468e+08 1.4441468e+08 1.2682373 1.2682373 Loop time of 1.22212 on 1 procs for 1000 steps with 4000 atoms Performance: 70.697 ns/day, 0.339 hours/ns, 818.250 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69854 | 0.69854 | 0.69854 | 0.0 | 57.16 Neigh | 0.1514 | 0.1514 | 0.1514 | 0.0 | 12.39 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 1.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3288 | 0.3288 | 0.3288 | 0.0 | 26.90 Other | | 0.031 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4888 Ave neighs/atom = 1.222 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 144414677.649315 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:20:02