# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.180568918585777*${_u_distance} variable latticeconst_converted equal 3.180568918585777*1 lattice bcc ${latticeconst_converted} lattice bcc 3.18056891858578 Lattice spacing in x,y,z = 3.18057 3.18057 3.18057 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.8057 31.8057 31.8057) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000292778 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 32174.6944849008 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 32174.6944849008/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 32174.6944849008/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 32174.6944849008/(1*1*${_u_distance}) variable V0_metal equal 32174.6944849008/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 32174.6944849008*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 32174.6944849008 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.78363 ghost atom cutoff = 8.78363 binsize = 4.39181, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.78363 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 -16480.175 -16480.175 -16555.922 -16555.922 293.15 293.15 32174.694 32174.694 2514.602 2514.602 1000 -16402.035 -16402.035 -16480.054 -16480.054 301.94457 301.94457 32280.165 32280.165 1281.7436 1281.7436 Loop time of 14.023 on 1 procs for 1000 steps with 2000 atoms Performance: 6.161 ns/day, 3.895 hours/ns, 71.311 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.654 | 13.654 | 13.654 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19348 | 0.19348 | 0.19348 | 0.0 | 1.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14309 | 0.14309 | 0.14309 | 0.0 | 1.02 Other | | 0.03223 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16402.035 -16402.035 -16480.054 -16480.054 301.94457 301.94457 32280.165 32280.165 1281.7436 1281.7436 2000 -16402.416 -16402.416 -16475.16 -16475.16 281.5282 281.5282 32298.368 32298.368 -41.696419 -41.696419 Loop time of 14.3377 on 1 procs for 1000 steps with 2000 atoms Performance: 6.026 ns/day, 3.983 hours/ns, 69.746 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.028 | 14.028 | 14.028 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053927 | 0.053927 | 0.053927 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20389 | 0.20389 | 0.20389 | 0.0 | 1.42 Other | | 0.05222 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16402.416 -16402.416 -16475.16 -16475.16 281.5282 281.5282 32298.368 32298.368 -41.696419 -41.696419 3000 -16405.221 -16405.221 -16479.675 -16479.675 288.14533 288.14533 32298.632 32298.632 -564.90436 -564.90436 Loop time of 14.4751 on 1 procs for 1000 steps with 2000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.084 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.113 | 14.113 | 14.113 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.78 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2366 | 0.2366 | 0.2366 | 0.0 | 1.63 Other | | 0.01214 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16405.221 -16405.221 -16479.675 -16479.675 288.14533 288.14533 32298.632 32298.632 -564.90436 -564.90436 4000 -16403.407 -16403.407 -16477.91 -16477.91 288.3351 288.3351 32284.114 32284.114 1089.8995 1089.8995 Loop time of 13.8729 on 1 procs for 1000 steps with 2000 atoms Performance: 6.228 ns/day, 3.854 hours/ns, 72.083 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.487 | 13.487 | 13.487 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 1.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22381 | 0.22381 | 0.22381 | 0.0 | 1.61 Other | | 0.01211 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16403.407 -16403.407 -16477.91 -16477.91 288.3351 288.3351 32284.114 32284.114 1089.8995 1089.8995 5000 -16405.821 -16405.821 -16479.143 -16479.143 283.76322 283.76322 32245.605 32245.605 4638.9505 4638.9505 Loop time of 13.6401 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.313 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0734 | 0.0734 | 0.0734 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22447 | 0.22447 | 0.22447 | 0.0 | 1.65 Other | | 0.04219 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 286.804570057462, Press = -71.3167547463571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16405.821 -16405.821 -16479.143 -16479.143 283.76322 283.76322 32245.605 32245.605 4638.9505 4638.9505 6000 -16403.218 -16403.218 -16479.905 -16479.905 296.78634 296.78634 32275.203 32275.203 1764.2559 1764.2559 Loop time of 13.676 on 1 procs for 1000 steps with 2000 atoms Performance: 6.318 ns/day, 3.799 hours/ns, 73.121 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15337 | 0.15337 | 0.15337 | 0.0 | 1.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22746 | 0.22746 | 0.22746 | 0.0 | 1.66 Other | | 0.01206 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.730971732472, Press = -60.757125257875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16403.218 -16403.218 -16479.905 -16479.905 296.78634 296.78634 32275.203 32275.203 1764.2559 1764.2559 7000 -16405.881 -16405.881 -16481.217 -16481.217 291.55971 291.55971 32300.197 32300.197 -883.81381 -883.81381 Loop time of 13.6829 on 1 procs for 1000 steps with 2000 atoms Performance: 6.314 ns/day, 3.801 hours/ns, 73.084 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.331 | 13.331 | 13.331 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093302 | 0.093302 | 0.093302 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24662 | 0.24662 | 0.24662 | 0.0 | 1.80 Other | | 0.01187 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767215791042, Press = -39.5583038703753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16405.881 -16405.881 -16481.217 -16481.217 291.55971 291.55971 32300.197 32300.197 -883.81381 -883.81381 8000 -16401.231 -16401.231 -16479.03 -16479.03 301.08904 301.08904 32318.096 32318.096 -2349.4204 -2349.4204 Loop time of 13.0428 on 1 procs for 1000 steps with 2000 atoms Performance: 6.624 ns/day, 3.623 hours/ns, 76.671 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093036 | 0.093036 | 0.093036 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30742 | 0.30742 | 0.30742 | 0.0 | 2.36 Other | | 0.01206 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.652427609027, Press = -17.8155211913663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16401.231 -16401.231 -16479.03 -16479.03 301.08904 301.08904 32318.096 32318.096 -2349.4204 -2349.4204 9000 -16404.108 -16404.108 -16479.428 -16479.428 291.49566 291.49566 32303.109 32303.109 -925.10746 -925.10746 Loop time of 12.92 on 1 procs for 1000 steps with 2000 atoms Performance: 6.687 ns/day, 3.589 hours/ns, 77.399 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052887 | 0.052887 | 0.052887 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22674 | 0.22674 | 0.22674 | 0.0 | 1.75 Other | | 0.01197 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016463623203, Press = -0.304765669494753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16404.108 -16404.108 -16479.428 -16479.428 291.49566 291.49566 32303.109 32303.109 -925.10746 -925.10746 10000 -16403.648 -16403.648 -16477.626 -16477.626 286.30218 286.30218 32268.872 32268.872 2515.492 2515.492 Loop time of 12.7965 on 1 procs for 1000 steps with 2000 atoms Performance: 6.752 ns/day, 3.555 hours/ns, 78.146 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.461 | 12.461 | 12.461 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072582 | 0.072582 | 0.072582 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 1.96 Other | | 0.01178 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.032632846827, Press = 0.492549483895204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16403.648 -16403.648 -16477.626 -16477.626 286.30218 286.30218 32268.872 32268.872 2515.492 2515.492 11000 -16405.893 -16405.893 -16481.244 -16481.244 291.61758 291.61758 32250.18 32250.18 4064.1403 4064.1403 Loop time of 12.647 on 1 procs for 1000 steps with 2000 atoms Performance: 6.832 ns/day, 3.513 hours/ns, 79.070 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093028 | 0.093028 | 0.093028 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28705 | 0.28705 | 0.28705 | 0.0 | 2.27 Other | | 0.01215 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336048 ave 336048 max 336048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336048 Ave neighs/atom = 168.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91091721549, Press = -9.89378380090589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16405.893 -16405.893 -16481.244 -16481.244 291.61758 291.61758 32250.18 32250.18 4064.1403 4064.1403 12000 -16404.461 -16404.461 -16480.04 -16480.04 292.50148 292.50148 32295.552 32295.552 -342.80999 -342.80999 Loop time of 12.5096 on 1 procs for 1000 steps with 2000 atoms Performance: 6.907 ns/day, 3.475 hours/ns, 79.939 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072774 | 0.072774 | 0.072774 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 1.33 Other | | 0.03184 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.578109824233, Press = -11.1780063655424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16404.461 -16404.461 -16480.04 -16480.04 292.50148 292.50148 32295.552 32295.552 -342.80999 -342.80999 13000 -16403.704 -16403.704 -16478.683 -16478.683 290.17652 290.17652 32306.52 32306.52 -1297.9031 -1297.9031 Loop time of 12.0926 on 1 procs for 1000 steps with 2000 atoms Performance: 7.145 ns/day, 3.359 hours/ns, 82.695 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073385 | 0.073385 | 0.073385 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19797 | 0.19797 | 0.19797 | 0.0 | 1.64 Other | | 0.03204 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.676656952143, Press = -6.79483175898226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16403.704 -16403.704 -16478.683 -16478.683 290.17652 290.17652 32306.52 32306.52 -1297.9031 -1297.9031 14000 -16402.239 -16402.239 -16479.651 -16479.651 299.59271 299.59271 32307.472 32307.472 -1410.9161 -1410.9161 Loop time of 12.8243 on 1 procs for 1000 steps with 2000 atoms Performance: 6.737 ns/day, 3.562 hours/ns, 77.977 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.485 | 12.485 | 12.485 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052926 | 0.052926 | 0.052926 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25418 | 0.25418 | 0.25418 | 0.0 | 1.98 Other | | 0.03226 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.561378413292, Press = -4.16254390455039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16402.239 -16402.239 -16479.651 -16479.651 299.59271 299.59271 32307.472 32307.472 -1410.9161 -1410.9161 15000 -16409.72 -16409.72 -16480.857 -16480.857 275.30968 275.30968 32283.802 32283.802 650.3433 650.3433 Loop time of 12.8542 on 1 procs for 1000 steps with 2000 atoms Performance: 6.722 ns/day, 3.571 hours/ns, 77.796 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093048 | 0.093048 | 0.093048 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22291 | 0.22291 | 0.22291 | 0.0 | 1.73 Other | | 0.03188 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.46337823851, Press = -0.875852811632138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16409.72 -16409.72 -16480.857 -16480.857 275.30968 275.30968 32283.802 32283.802 650.3433 650.3433 16000 -16402.653 -16402.653 -16477.173 -16477.173 288.40109 288.40109 32238.421 32238.421 5557.6603 5557.6603 Loop time of 12.0766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.154 ns/day, 3.355 hours/ns, 82.805 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.746 | 11.746 | 11.746 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072855 | 0.072855 | 0.072855 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24577 | 0.24577 | 0.24577 | 0.0 | 2.04 Other | | 0.01192 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.367179402613, Press = -2.86616982276809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16402.653 -16402.653 -16477.173 -16477.173 288.40109 288.40109 32238.421 32238.421 5557.6603 5557.6603 17000 -16407.33 -16407.33 -16480.602 -16480.602 283.57083 283.57083 32283.582 32283.582 751.84908 751.84908 Loop time of 11.9274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.244 ns/day, 3.313 hours/ns, 83.841 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.616 | 11.616 | 11.616 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072802 | 0.072802 | 0.072802 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22658 | 0.22658 | 0.22658 | 0.0 | 1.90 Other | | 0.01198 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.388497504394, Press = -6.95870765765452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16407.33 -16407.33 -16480.602 -16480.602 283.57083 283.57083 32283.582 32283.582 751.84908 751.84908 18000 -16403.32 -16403.32 -16480.071 -16480.071 297.03325 297.03325 32312.573 32312.573 -1939.7215 -1939.7215 Loop time of 13.5116 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.011 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.056 | 13.056 | 13.056 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06649 | 0.06649 | 0.06649 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35723 | 0.35723 | 0.35723 | 0.0 | 2.64 Other | | 0.03211 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.335639868296, Press = -5.59414257096752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16403.32 -16403.32 -16480.071 -16480.071 297.03325 297.03325 32312.573 32312.573 -1939.7215 -1939.7215 19000 -16406.411 -16406.411 -16481.86 -16481.86 291.99542 291.99542 32312.445 32312.445 -2192.2707 -2192.2707 Loop time of 11.8833 on 1 procs for 1000 steps with 2000 atoms Performance: 7.271 ns/day, 3.301 hours/ns, 84.152 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.605 | 11.605 | 11.605 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052203 | 0.052203 | 0.052203 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21426 | 0.21426 | 0.21426 | 0.0 | 1.80 Other | | 0.01168 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.261833115146, Press = -2.78186992618212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16406.411 -16406.411 -16481.86 -16481.86 291.99542 291.99542 32312.445 32312.445 -2192.2707 -2192.2707 20000 -16403.078 -16403.078 -16480.574 -16480.574 299.9168 299.9168 32295.132 32295.132 -195.24185 -195.24185 Loop time of 12.394 on 1 procs for 1000 steps with 2000 atoms Performance: 6.971 ns/day, 3.443 hours/ns, 80.684 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092417 | 0.092417 | 0.092417 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22682 | 0.22682 | 0.22682 | 0.0 | 1.83 Other | | 0.03186 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.297474969333, Press = -1.20939722024085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16403.078 -16403.078 -16480.574 -16480.574 299.9168 299.9168 32295.132 32295.132 -195.24185 -195.24185 21000 -16405.151 -16405.151 -16479.848 -16479.848 289.08346 289.08346 32263.532 32263.532 2860.1926 2860.1926 Loop time of 12.1156 on 1 procs for 1000 steps with 2000 atoms Performance: 7.131 ns/day, 3.365 hours/ns, 82.538 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072527 | 0.072527 | 0.072527 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23585 | 0.23585 | 0.23585 | 0.0 | 1.95 Other | | 0.03178 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.182052962119, Press = 0.107755084908354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16405.151 -16405.151 -16479.848 -16479.848 289.08346 289.08346 32263.532 32263.532 2860.1926 2860.1926 22000 -16405.629 -16405.629 -16481.448 -16481.448 293.42675 293.42675 32250.782 32250.782 3968.5326 3968.5326 Loop time of 12.0932 on 1 procs for 1000 steps with 2000 atoms Performance: 7.145 ns/day, 3.359 hours/ns, 82.691 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.874 | 11.874 | 11.874 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092438 | 0.092438 | 0.092438 | 0.0 | 0.76 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.11457 | 0.11457 | 0.11457 | 0.0 | 0.95 Other | | 0.0117 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.174224193623, Press = -3.96266540041962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16405.629 -16405.629 -16481.448 -16481.448 293.42675 293.42675 32250.782 32250.782 3968.5326 3968.5326 23000 -16402.155 -16402.155 -16478.966 -16478.966 297.26477 297.26477 32297.902 32297.902 -391.01963 -391.01963 Loop time of 12.114 on 1 procs for 1000 steps with 2000 atoms Performance: 7.132 ns/day, 3.365 hours/ns, 82.549 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.773 | 11.773 | 11.773 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07258 | 0.07258 | 0.07258 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25595 | 0.25595 | 0.25595 | 0.0 | 2.11 Other | | 0.012 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.104922375329, Press = -4.99530320643674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16402.155 -16402.155 -16478.966 -16478.966 297.26477 297.26477 32297.902 32297.902 -391.01963 -391.01963 24000 -16404.087 -16404.087 -16478.589 -16478.589 288.32877 288.32877 32309.785 32309.785 -1560.4659 -1560.4659 Loop time of 11.7521 on 1 procs for 1000 steps with 2000 atoms Performance: 7.352 ns/day, 3.264 hours/ns, 85.091 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.401 | 11.401 | 11.401 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.96 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22594 | 0.22594 | 0.22594 | 0.0 | 1.92 Other | | 0.01181 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.159049622107, Press = -3.38490540363349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16404.087 -16404.087 -16478.589 -16478.589 288.32877 288.32877 32309.785 32309.785 -1560.4659 -1560.4659 25000 -16408.527 -16408.527 -16482.377 -16482.377 285.80672 285.80672 32311.515 32311.515 -2122.3552 -2122.3552 Loop time of 11.1103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.777 ns/day, 3.086 hours/ns, 90.007 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052749 | 0.052749 | 0.052749 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 1.54 Other | | 0.04186 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.165811898681, Press = -1.20695119120365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16408.527 -16408.527 -16482.377 -16482.377 285.80672 285.80672 32311.515 32311.515 -2122.3552 -2122.3552 26000 -16403.096 -16403.096 -16481.058 -16481.058 301.72215 301.72215 32289.561 32289.561 259.39895 259.39895 Loop time of 10.462 on 1 procs for 1000 steps with 2000 atoms Performance: 8.258 ns/day, 2.906 hours/ns, 95.584 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.138 | 10.138 | 10.138 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068743 | 0.068743 | 0.068743 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24325 | 0.24325 | 0.24325 | 0.0 | 2.33 Other | | 0.01192 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.099448237985, Press = -0.660400680387913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16403.096 -16403.096 -16481.058 -16481.058 301.72215 301.72215 32289.561 32289.561 259.39895 259.39895 27000 -16404.037 -16404.037 -16479.547 -16479.547 292.23122 292.23122 32264.841 32264.841 2860.2886 2860.2886 Loop time of 10.877 on 1 procs for 1000 steps with 2000 atoms Performance: 7.943 ns/day, 3.021 hours/ns, 91.937 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075886 | 0.075886 | 0.075886 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20543 | 0.20543 | 0.20543 | 0.0 | 1.89 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.105076606358, Press = -1.54506612437051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16404.037 -16404.037 -16479.547 -16479.547 292.23122 292.23122 32264.841 32264.841 2860.2886 2860.2886 28000 -16406.543 -16406.543 -16480.461 -16480.461 286.07078 286.07078 32277.652 32277.652 1463.3835 1463.3835 Loop time of 11.1064 on 1 procs for 1000 steps with 2000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.038 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.806 | 10.806 | 10.806 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072384 | 0.072384 | 0.072384 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19575 | 0.19575 | 0.19575 | 0.0 | 1.76 Other | | 0.03172 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.077537306248, Press = -3.56081034122699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16406.543 -16406.543 -16480.461 -16480.461 286.07078 286.07078 32277.652 32277.652 1463.3835 1463.3835 29000 -16402.574 -16402.574 -16479.597 -16479.597 298.08591 298.08591 32314.563 32314.563 -2047.2615 -2047.2615 Loop time of 10.7721 on 1 procs for 1000 steps with 2000 atoms Performance: 8.021 ns/day, 2.992 hours/ns, 92.832 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 1.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16619 | 0.16619 | 0.16619 | 0.0 | 1.54 Other | | 0.01195 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.147168367231, Press = -3.92115118864058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16402.574 -16402.574 -16479.597 -16479.597 298.08591 298.08591 32314.563 32314.563 -2047.2615 -2047.2615 30000 -16403.625 -16403.625 -16480.688 -16480.688 298.24331 298.24331 32321.875 32321.875 -2882.745 -2882.745 Loop time of 10.5826 on 1 procs for 1000 steps with 2000 atoms Performance: 8.164 ns/day, 2.940 hours/ns, 94.494 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.213 | 10.213 | 10.213 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092187 | 0.092187 | 0.092187 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18547 | 0.18547 | 0.18547 | 0.0 | 1.75 Other | | 0.09182 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.25763138143, Press = -1.52498020166119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16403.625 -16403.625 -16480.688 -16480.688 298.24331 298.24331 32321.875 32321.875 -2882.745 -2882.745 31000 -16403.007 -16403.007 -16481.318 -16481.318 303.07114 303.07114 32298.242 32298.242 -634.99028 -634.99028 Loop time of 10.9378 on 1 procs for 1000 steps with 2000 atoms Performance: 7.899 ns/day, 3.038 hours/ns, 91.426 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.508 | 10.508 | 10.508 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072323 | 0.072323 | 0.072323 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32578 | 0.32578 | 0.32578 | 0.0 | 2.98 Other | | 0.03177 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.310783919613, Press = -0.657879101129555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16403.007 -16403.007 -16481.318 -16481.318 303.07114 303.07114 32298.242 32298.242 -634.99028 -634.99028 32000 -16404.972 -16404.972 -16480.875 -16480.875 293.75141 293.75141 32287.125 32287.125 427.60837 427.60837 Loop time of 11.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 7.571 ns/day, 3.170 hours/ns, 87.626 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072737 | 0.072737 | 0.072737 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28205 | 0.28205 | 0.28205 | 0.0 | 2.47 Other | | 0.05192 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.329746118732, Press = -1.53223263164069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16404.972 -16404.972 -16480.875 -16480.875 293.75141 293.75141 32287.125 32287.125 427.60837 427.60837 33000 -16403.972 -16403.972 -16477.491 -16477.491 284.52918 284.52918 32289.97 32289.97 534.03133 534.03133 Loop time of 11.3094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.640 ns/day, 3.141 hours/ns, 88.422 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073114 | 0.073114 | 0.073114 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26552 | 0.26552 | 0.26552 | 0.0 | 2.35 Other | | 0.03153 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.458794434394, Press = -1.28293796616465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16403.972 -16403.972 -16477.491 -16477.491 284.52918 284.52918 32289.97 32289.97 534.03133 534.03133 34000 -16401.2 -16401.2 -16477.977 -16477.977 297.13809 297.13809 32289.569 32289.569 595.0296 595.0296 Loop time of 13.6706 on 1 procs for 1000 steps with 2000 atoms Performance: 6.320 ns/day, 3.797 hours/ns, 73.149 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052211 | 0.052211 | 0.052211 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22483 | 0.22483 | 0.22483 | 0.0 | 1.64 Other | | 0.01174 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.491693455549, Press = -1.44785480296583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16401.2 -16401.2 -16477.977 -16477.977 297.13809 297.13809 32289.569 32289.569 595.0296 595.0296 35000 -16405.229 -16405.229 -16480.275 -16480.275 290.43573 290.43573 32297.525 32297.525 -599.71197 -599.71197 Loop time of 12.5701 on 1 procs for 1000 steps with 2000 atoms Performance: 6.873 ns/day, 3.492 hours/ns, 79.554 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.344 | 12.344 | 12.344 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070325 | 0.070325 | 0.070325 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.99 Other | | 0.03174 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.558195510363, Press = -2.12924848645082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16405.229 -16405.229 -16480.275 -16480.275 290.43573 290.43573 32297.525 32297.525 -599.71197 -599.71197 36000 -16405.806 -16405.806 -16479.675 -16479.675 285.87859 285.87859 32296.626 32296.626 -438.49049 -438.49049 Loop time of 13.2947 on 1 procs for 1000 steps with 2000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.218 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.946 | 12.946 | 12.946 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07249 | 0.07249 | 0.07249 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20469 | 0.20469 | 0.20469 | 0.0 | 1.54 Other | | 0.07178 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.635707391164, Press = -1.60717533558151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16405.806 -16405.806 -16479.675 -16479.675 285.87859 285.87859 32296.626 32296.626 -438.49049 -438.49049 37000 -16404.006 -16404.006 -16479.906 -16479.906 293.74163 293.74163 32297.657 32297.657 -484.31853 -484.31853 Loop time of 12.4891 on 1 procs for 1000 steps with 2000 atoms Performance: 6.918 ns/day, 3.469 hours/ns, 80.070 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.182 | 12.182 | 12.182 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052198 | 0.052198 | 0.052198 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22363 | 0.22363 | 0.22363 | 0.0 | 1.79 Other | | 0.03172 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.645586095368, Press = -0.328260265553977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16404.006 -16404.006 -16479.906 -16479.906 293.74163 293.74163 32297.657 32297.657 -484.31853 -484.31853 38000 -16400.214 -16400.214 -16478.401 -16478.401 302.59176 302.59176 32269.113 32269.113 2542.0904 2542.0904 Loop time of 12.6332 on 1 procs for 1000 steps with 2000 atoms Performance: 6.839 ns/day, 3.509 hours/ns, 79.156 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072124 | 0.072124 | 0.072124 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27483 | 0.27483 | 0.27483 | 0.0 | 2.18 Other | | 0.03157 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.682298378527, Press = -0.426971974421563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16400.214 -16400.214 -16478.401 -16478.401 302.59176 302.59176 32269.113 32269.113 2542.0904 2542.0904 39000 -16404.663 -16404.663 -16480.084 -16480.084 291.88639 291.88639 32258.782 32258.782 3355.7849 3355.7849 Loop time of 13.7549 on 1 procs for 1000 steps with 2000 atoms Performance: 6.281 ns/day, 3.821 hours/ns, 72.702 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 0.96 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28495 | 0.28495 | 0.28495 | 0.0 | 2.07 Other | | 0.04196 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768592507931, Press = -2.30090779958405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16404.663 -16404.663 -16480.084 -16480.084 291.88639 291.88639 32258.782 32258.782 3355.7849 3355.7849 40000 -16401.021 -16401.021 -16478.647 -16478.647 300.42043 300.42043 32295.066 32295.066 -18.469852 -18.469852 Loop time of 12.7143 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.652 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.265 | 12.265 | 12.265 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072247 | 0.072247 | 0.072247 | 0.0 | 0.57 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.3653 | 0.3653 | 0.3653 | 0.0 | 2.87 Other | | 0.01171 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.791563334675, Press = -2.45292804882768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16401.021 -16401.021 -16478.647 -16478.647 300.42043 300.42043 32295.066 32295.066 -18.469852 -18.469852 41000 -16403.772 -16403.772 -16480.165 -16480.165 295.6481 295.6481 32299.25 32299.25 -627.41009 -627.41009 Loop time of 12.3881 on 1 procs for 1000 steps with 2000 atoms Performance: 6.974 ns/day, 3.441 hours/ns, 80.723 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.91 | 11.91 | 11.91 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2023 | 0.2023 | 0.2023 | 0.0 | 1.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24388 | 0.24388 | 0.24388 | 0.0 | 1.97 Other | | 0.03164 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884126335841, Press = -1.51523010477793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16403.772 -16403.772 -16480.165 -16480.165 295.6481 295.6481 32299.25 32299.25 -627.41009 -627.41009 42000 -16399.658 -16399.658 -16477.565 -16477.565 301.5087 301.5087 32297.205 32297.205 -60.195668 -60.195668 Loop time of 12.2127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.075 ns/day, 3.392 hours/ns, 81.882 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.945 | 11.945 | 11.945 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05215 | 0.05215 | 0.05215 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20356 | 0.20356 | 0.20356 | 0.0 | 1.67 Other | | 0.01153 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.928544004224, Press = -1.24629330870567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16399.658 -16399.658 -16477.565 -16477.565 301.5087 301.5087 32297.205 32297.205 -60.195668 -60.195668 43000 -16405.423 -16405.423 -16478.233 -16478.233 281.78398 281.78398 32289.471 32289.471 448.48878 448.48878 Loop time of 13.3564 on 1 procs for 1000 steps with 2000 atoms Performance: 6.469 ns/day, 3.710 hours/ns, 74.870 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.117 | 13.117 | 13.117 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.92 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1049 | 0.1049 | 0.1049 | 0.0 | 0.79 Other | | 0.01187 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.960292643356, Press = -1.05030079731759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16405.423 -16405.423 -16478.233 -16478.233 281.78398 281.78398 32289.471 32289.471 448.48878 448.48878 44000 -16402.465 -16402.465 -16479.083 -16479.083 296.52016 296.52016 32294.824 32294.824 -55.033281 -55.033281 Loop time of 13.5219 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.954 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.059 | 13.059 | 13.059 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.92 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30609 | 0.30609 | 0.30609 | 0.0 | 2.26 Other | | 0.03183 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.033396222083, Press = -0.851098518708018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16402.465 -16402.465 -16479.083 -16479.083 296.52016 296.52016 32294.824 32294.824 -55.033281 -55.033281 45000 -16404.829 -16404.829 -16478.921 -16478.921 286.74436 286.74436 32278.292 32278.292 1465.1222 1465.1222 Loop time of 12.2691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.506 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.875 | 11.875 | 11.875 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11211 | 0.11211 | 0.11211 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27047 | 0.27047 | 0.27047 | 0.0 | 2.20 Other | | 0.01174 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.046179760644, Press = -1.3394436365525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16404.829 -16404.829 -16478.921 -16478.921 286.74436 286.74436 32278.292 32278.292 1465.1222 1465.1222 46000 -16403.791 -16403.791 -16479.536 -16479.536 293.13879 293.13879 32286.268 32286.268 687.15953 687.15953 Loop time of 13.1661 on 1 procs for 1000 steps with 2000 atoms Performance: 6.562 ns/day, 3.657 hours/ns, 75.953 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.822 | 12.822 | 12.822 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052244 | 0.052244 | 0.052244 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2797 | 0.2797 | 0.2797 | 0.0 | 2.12 Other | | 0.01166 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121252926509, Press = -2.28994133797839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16403.791 -16403.791 -16479.536 -16479.536 293.13879 293.13879 32286.268 32286.268 687.15953 687.15953 47000 -16408.46 -16408.46 -16482.89 -16482.89 288.05115 288.05115 32313.63 32313.63 -2501.9181 -2501.9181 Loop time of 11.1756 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.481 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077915 | 0.077915 | 0.077915 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2424 | 0.2424 | 0.2424 | 0.0 | 2.17 Other | | 0.03173 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.110368570742, Press = -2.56533065283022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16408.46 -16408.46 -16482.89 -16482.89 288.05115 288.05115 32313.63 32313.63 -2501.9181 -2501.9181 48000 -16403.492 -16403.492 -16479.833 -16479.833 295.44966 295.44966 32324.47 32324.47 -3039.2215 -3039.2215 Loop time of 12.2066 on 1 procs for 1000 steps with 2000 atoms Performance: 7.078 ns/day, 3.391 hours/ns, 81.923 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10147 | 0.10147 | 0.10147 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17413 | 0.17413 | 0.17413 | 0.0 | 1.43 Other | | 0.02198 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.051861839898, Press = -1.07548962788697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16403.492 -16403.492 -16479.833 -16479.833 295.44966 295.44966 32324.47 32324.47 -3039.2215 -3039.2215 49000 -16404.455 -16404.455 -16479.65 -16479.65 291.01134 291.01134 32295.635 32295.635 -274.02362 -274.02362 Loop time of 12.3972 on 1 procs for 1000 steps with 2000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.663 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.069 | 12.069 | 12.069 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052114 | 0.052114 | 0.052114 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24469 | 0.24469 | 0.24469 | 0.0 | 1.97 Other | | 0.03177 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.070390395631, Press = -0.724400849770773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16404.455 -16404.455 -16479.65 -16479.65 291.01134 291.01134 32295.635 32295.635 -274.02362 -274.02362 50000 -16403.939 -16403.939 -16479.08 -16479.08 290.80135 290.80135 32285.663 32285.663 766.62226 766.62226 Loop time of 12.8224 on 1 procs for 1000 steps with 2000 atoms Performance: 6.738 ns/day, 3.562 hours/ns, 77.988 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072068 | 0.072068 | 0.072068 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1444 | 0.1444 | 0.1444 | 0.0 | 1.13 Other | | 0.03169 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.073762031483, Press = -1.05325386243218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16403.939 -16403.939 -16479.08 -16479.08 290.80135 290.80135 32285.663 32285.663 766.62226 766.62226 51000 -16401.021 -16401.021 -16476.892 -16476.892 293.62994 293.62994 32283.659 32283.659 1250.0839 1250.0839 Loop time of 11.0999 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.091 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.772 | 10.772 | 10.772 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091927 | 0.091927 | 0.091927 | 0.0 | 0.83 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22452 | 0.22452 | 0.22452 | 0.0 | 2.02 Other | | 0.01164 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.066757174789, Press = -1.31913476746366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16401.021 -16401.021 -16476.892 -16476.892 293.62994 293.62994 32283.659 32283.659 1250.0839 1250.0839 52000 -16405.054 -16405.054 -16479.961 -16479.961 289.89587 289.89587 32301.83 32301.83 -891.49289 -891.49289 Loop time of 11.8728 on 1 procs for 1000 steps with 2000 atoms Performance: 7.277 ns/day, 3.298 hours/ns, 84.226 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.575 | 11.575 | 11.575 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.94 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1743 | 0.1743 | 0.1743 | 0.0 | 1.47 Other | | 0.01155 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.077080928095, Press = -2.28770553189854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16405.054 -16405.054 -16479.961 -16479.961 289.89587 289.89587 32301.83 32301.83 -891.49289 -891.49289 53000 -16402.033 -16402.033 -16477.674 -16477.674 292.73881 292.73881 32338.558 32338.558 -4254.5162 -4254.5162 Loop time of 12.379 on 1 procs for 1000 steps with 2000 atoms Performance: 6.980 ns/day, 3.439 hours/ns, 80.782 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.089 | 12.089 | 12.089 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093632 | 0.093632 | 0.093632 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18502 | 0.18502 | 0.18502 | 0.0 | 1.49 Other | | 0.01166 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.041665370049, Press = -1.36043783927375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16402.033 -16402.033 -16477.674 -16477.674 292.73881 292.73881 32338.558 32338.558 -4254.5162 -4254.5162 54000 -16399.28 -16399.28 -16478.191 -16478.191 305.39419 305.39419 32305.844 32305.844 -1011.4851 -1011.4851 Loop time of 11.4041 on 1 procs for 1000 steps with 2000 atoms Performance: 7.576 ns/day, 3.168 hours/ns, 87.688 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091755 | 0.091755 | 0.091755 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20394 | 0.20394 | 0.20394 | 0.0 | 1.79 Other | | 0.03148 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 32293.1356941243 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0