# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.061213478446007*${_u_distance} variable latticeconst_converted equal 4.061213478446007*1 lattice fcc ${latticeconst_converted} lattice fcc 4.06121347844601 Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000464916 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66983.4414171395 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*1*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66983.4414171395*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66983.4414171395 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10629.455 -10629.455 -10801.664 -10801.664 333.15 333.15 66983.441 66983.441 2746.022 2746.022 1000 -10440.175 -10440.175 -10616.852 -10616.852 341.79399 341.79399 68281.864 68281.864 -1393.3426 -1393.3426 Loop time of 44.9286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.480 hours/ns, 22.258 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.283 | 44.283 | 44.283 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19128 | 0.19128 | 0.19128 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37397 | 0.37397 | 0.37397 | 0.0 | 0.83 Other | | 0.08069 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10440.175 -10440.175 -10616.852 -10616.852 341.79399 341.79399 68281.864 68281.864 -1393.3426 -1393.3426 2000 -10455.874 -10455.874 -10620.299 -10620.299 318.08973 318.08973 68104.948 68104.948 -58.529989 -58.529989 Loop time of 43.931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.203 hours/ns, 22.763 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.279 | 43.279 | 43.279 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42872 | 0.42872 | 0.42872 | 0.0 | 0.98 Other | | 0.06156 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896012 ave 896012 max 896012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896012 Ave neighs/atom = 224.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10455.874 -10455.874 -10620.299 -10620.299 318.08973 318.08973 68104.948 68104.948 -58.529989 -58.529989 3000 -10449.13 -10449.13 -10620.857 -10620.857 332.21753 332.21753 68059.469 68059.469 433.4345 433.4345 Loop time of 43.6498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.125 hours/ns, 22.910 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.166 | 43.166 | 43.166 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090817 | 0.090817 | 0.090817 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33226 | 0.33226 | 0.33226 | 0.0 | 0.76 Other | | 0.06047 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897550 ave 897550 max 897550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897550 Ave neighs/atom = 224.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10449.13 -10449.13 -10620.857 -10620.857 332.21753 332.21753 68059.469 68059.469 433.4345 433.4345 4000 -10448.611 -10448.611 -10623.855 -10623.855 339.02273 339.02273 68118.601 68118.601 -261.30427 -261.30427 Loop time of 43.1466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.985 hours/ns, 23.177 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.571 | 42.571 | 42.571 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17137 | 0.17137 | 0.17137 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36369 | 0.36369 | 0.36369 | 0.0 | 0.84 Other | | 0.04062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897766 ave 897766 max 897766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897766 Ave neighs/atom = 224.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10448.611 -10448.611 -10623.855 -10623.855 339.02273 339.02273 68118.601 68118.601 -261.30427 -261.30427 5000 -10453.759 -10453.759 -10626.028 -10626.028 333.26684 333.26684 68163.301 68163.301 -868.80427 -868.80427 Loop time of 41.1992 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.444 hours/ns, 24.272 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.562 | 40.562 | 40.562 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13131 | 0.13131 | 0.13131 | 0.0 | 0.32 Output | 0.02006 | 0.02006 | 0.02006 | 0.0 | 0.05 Modify | 0.42518 | 0.42518 | 0.42518 | 0.0 | 1.03 Other | | 0.0607 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897600 ave 897600 max 897600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897600 Ave neighs/atom = 224.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.174957305645, Press = -323.464181316574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10453.759 -10453.759 -10626.028 -10626.028 333.26684 333.26684 68163.301 68163.301 -868.80427 -868.80427 6000 -10446.799 -10446.799 -10619.171 -10619.171 333.46493 333.46493 68031.722 68031.722 889.90739 889.90739 Loop time of 40.6137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.622 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.093 | 40.093 | 40.093 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30761 | 0.30761 | 0.30761 | 0.0 | 0.76 Other | | 0.06083 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896770 ave 896770 max 896770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896770 Ave neighs/atom = 224.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.687291068964, Press = -42.2527456473332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10446.799 -10446.799 -10619.171 -10619.171 333.46493 333.46493 68031.722 68031.722 889.90739 889.90739 7000 -10453.702 -10453.702 -10624.036 -10624.036 329.52314 329.52314 68023.747 68023.747 636.59546 636.59546 Loop time of 49.5659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.768 hours/ns, 20.175 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.915 | 48.915 | 48.915 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45898 | 0.45898 | 0.45898 | 0.0 | 0.93 Other | | 0.06072 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897810 ave 897810 max 897810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897810 Ave neighs/atom = 224.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.108401244038, Press = 9.51841972392814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10453.702 -10453.702 -10624.036 -10624.036 329.52314 329.52314 68023.747 68023.747 636.59546 636.59546 8000 -10448.41 -10448.41 -10623.272 -10623.272 338.28293 338.28293 68235.339 68235.339 -1370.419 -1370.419 Loop time of 50.7971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.110 hours/ns, 19.686 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.103 | 50.103 | 50.103 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.22 Output | 0.020094 | 0.020094 | 0.020094 | 0.0 | 0.04 Modify | 0.46152 | 0.46152 | 0.46152 | 0.0 | 0.91 Other | | 0.1009 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897960 ave 897960 max 897960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897960 Ave neighs/atom = 224.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.144427895955, Press = -4.6240136573398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10448.41 -10448.41 -10623.272 -10623.272 338.28293 338.28293 68235.339 68235.339 -1370.419 -1370.419 9000 -10456.528 -10456.528 -10624.26 -10624.26 324.48849 324.48849 68043.029 68043.029 377.10554 377.10554 Loop time of 51.1889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.219 hours/ns, 19.535 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.536 | 50.536 | 50.536 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19208 | 0.19208 | 0.19208 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40035 | 0.40035 | 0.40035 | 0.0 | 0.78 Other | | 0.06087 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896620 ave 896620 max 896620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896620 Ave neighs/atom = 224.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.706593858449, Press = -8.30642753603913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10456.528 -10456.528 -10624.26 -10624.26 324.48849 324.48849 68043.029 68043.029 377.10554 377.10554 10000 -10452.796 -10452.796 -10622.21 -10622.21 327.74292 327.74292 68068.827 68068.827 204.0071 204.0071 Loop time of 50.7207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.089 hours/ns, 19.716 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.946 | 49.946 | 49.946 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5427 | 0.5427 | 0.5427 | 0.0 | 1.07 Other | | 0.08063 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897774 ave 897774 max 897774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897774 Ave neighs/atom = 224.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.680219444353, Press = -2.60420144633492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10452.796 -10452.796 -10622.21 -10622.21 327.74292 327.74292 68068.827 68068.827 204.0071 204.0071 11000 -10450.103 -10450.103 -10622.716 -10622.716 333.93003 333.93003 68081.98 68081.98 171.44135 171.44135 Loop time of 50.7234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.090 hours/ns, 19.715 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.193 | 50.193 | 50.193 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35808 | 0.35808 | 0.35808 | 0.0 | 0.71 Other | | 0.0206 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897766 ave 897766 max 897766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897766 Ave neighs/atom = 224.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.843295653532, Press = -0.493325100784621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10450.103 -10450.103 -10622.716 -10622.716 333.93003 333.93003 68081.98 68081.98 171.44135 171.44135 12000 -10448.928 -10448.928 -10624.474 -10624.474 339.60584 339.60584 68180.028 68180.028 -881.85641 -881.85641 Loop time of 51.3272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.258 hours/ns, 19.483 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.61 | 50.61 | 50.61 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50081 | 0.50081 | 0.50081 | 0.0 | 0.98 Other | | 0.06085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897556 ave 897556 max 897556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897556 Ave neighs/atom = 224.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.653900372372, Press = -3.60154362978932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10448.928 -10448.928 -10624.474 -10624.474 339.60584 339.60584 68180.028 68180.028 -881.85641 -881.85641 13000 -10450.068 -10450.068 -10620.077 -10620.077 328.89492 328.89492 68050.887 68050.887 590.28676 590.28676 Loop time of 49.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.650 hours/ns, 20.350 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.469 | 48.469 | 48.469 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51963 | 0.51963 | 0.51963 | 0.0 | 1.06 Other | | 0.04079 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897016 ave 897016 max 897016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897016 Ave neighs/atom = 224.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.635480704272, Press = -7.39226836498818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10450.068 -10450.068 -10620.077 -10620.077 328.89492 328.89492 68050.887 68050.887 590.28676 590.28676 14000 -10447.357 -10447.357 -10620.642 -10620.642 335.2323 335.2323 68016.766 68016.766 928.05457 928.05457 Loop time of 48.0577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.349 hours/ns, 20.808 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.429 | 47.429 | 47.429 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20883 | 0.20883 | 0.20883 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.379 | 0.379 | 0.379 | 0.0 | 0.79 Other | | 0.04072 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897948 ave 897948 max 897948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897948 Ave neighs/atom = 224.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.673654580708, Press = 1.19754550310829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10447.357 -10447.357 -10620.642 -10620.642 335.2323 335.2323 68016.766 68016.766 928.05457 928.05457 15000 -10451.348 -10451.348 -10626.06 -10626.06 337.99307 337.99307 68167.396 68167.396 -808.9878 -808.9878 Loop time of 47.7694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.269 hours/ns, 20.934 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.041 | 47.041 | 47.041 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55643 | 0.55643 | 0.55643 | 0.0 | 1.16 Other | | 0.04066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898032 ave 898032 max 898032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898032 Ave neighs/atom = 224.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.748490548552, Press = -0.542897545970422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10451.348 -10451.348 -10626.06 -10626.06 337.99307 337.99307 68167.396 68167.396 -808.9878 -808.9878 16000 -10452.808 -10452.808 -10624.556 -10624.556 332.25801 332.25801 68098.06 68098.06 -90.135615 -90.135615 Loop time of 47.448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.821 ns/day, 13.180 hours/ns, 21.076 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.835 | 46.835 | 46.835 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15252 | 0.15252 | 0.15252 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4394 | 0.4394 | 0.4394 | 0.0 | 0.93 Other | | 0.02059 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897014 ave 897014 max 897014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897014 Ave neighs/atom = 224.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.60109481333, Press = -4.30413184999829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10452.808 -10452.808 -10624.556 -10624.556 332.25801 332.25801 68098.06 68098.06 -90.135615 -90.135615 17000 -10451.31 -10451.31 -10623.968 -10623.968 334.01816 334.01816 68061.389 68061.389 261.18209 261.18209 Loop time of 47.7519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.264 hours/ns, 20.942 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.099 | 47.099 | 47.099 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43024 | 0.43024 | 0.43024 | 0.0 | 0.90 Other | | 0.08065 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897532 ave 897532 max 897532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897532 Ave neighs/atom = 224.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.633569209938, Press = -0.890164459333506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10451.31 -10451.31 -10623.968 -10623.968 334.01816 334.01816 68061.389 68061.389 261.18209 261.18209 18000 -10452.621 -10452.621 -10623.38 -10623.38 330.34523 330.34523 68106.672 68106.672 -144.96248 -144.96248 Loop time of 45.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.524 hours/ns, 22.180 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.492 | 44.492 | 44.492 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15187 | 0.15187 | 0.15187 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42018 | 0.42018 | 0.42018 | 0.0 | 0.93 Other | | 0.02087 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897874 ave 897874 max 897874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897874 Ave neighs/atom = 224.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.507537096466, Press = -1.25941034339208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10452.621 -10452.621 -10623.38 -10623.38 330.34523 330.34523 68106.672 68106.672 -144.96248 -144.96248 19000 -10449.972 -10449.972 -10622.686 -10622.686 334.12784 334.12784 68077.61 68077.61 173.4127 173.4127 Loop time of 46.4974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.916 hours/ns, 21.507 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.936 | 45.936 | 45.936 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13179 | 0.13179 | 0.13179 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34919 | 0.34919 | 0.34919 | 0.0 | 0.75 Other | | 0.08076 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897464 ave 897464 max 897464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897464 Ave neighs/atom = 224.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.548790365301, Press = -1.82672955249832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10449.972 -10449.972 -10622.686 -10622.686 334.12784 334.12784 68077.61 68077.61 173.4127 173.4127 20000 -10453.287 -10453.287 -10621.807 -10621.807 326.01444 326.01444 68073.67 68073.67 241.36643 241.36643 Loop time of 46.1766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.827 hours/ns, 21.656 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.546 | 45.546 | 45.546 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47876 | 0.47876 | 0.47876 | 0.0 | 1.04 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897680 ave 897680 max 897680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897680 Ave neighs/atom = 224.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.587382263251, Press = -1.12468791019659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10453.287 -10453.287 -10621.807 -10621.807 326.01444 326.01444 68073.67 68073.67 241.36643 241.36643 21000 -10450.203 -10450.203 -10621.409 -10621.409 331.20844 331.20844 68106.543 68106.543 -42.890046 -42.890046 Loop time of 42.2515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.737 hours/ns, 23.668 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.664 | 41.664 | 41.664 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20128 | 0.20128 | 0.20128 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34551 | 0.34551 | 0.34551 | 0.0 | 0.82 Other | | 0.0404 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897884 ave 897884 max 897884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897884 Ave neighs/atom = 224.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609460580116, Press = -0.782303142907116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10450.203 -10450.203 -10621.409 -10621.409 331.20844 331.20844 68106.543 68106.543 -42.890046 -42.890046 22000 -10453.801 -10453.801 -10621.843 -10621.843 325.08818 325.08818 68166.059 68166.059 -696.41333 -696.41333 Loop time of 41.5606 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.545 hours/ns, 24.061 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.95 | 40.95 | 40.95 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13101 | 0.13101 | 0.13101 | 0.0 | 0.32 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.39851 | 0.39851 | 0.39851 | 0.0 | 0.96 Other | | 0.0806 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897256 ave 897256 max 897256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897256 Ave neighs/atom = 224.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.594922675973, Press = -2.27094979408387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10453.801 -10453.801 -10621.843 -10621.843 325.08818 325.08818 68166.059 68166.059 -696.41333 -696.41333 23000 -10450.629 -10450.629 -10622.924 -10622.924 333.31579 333.31579 67990.346 67990.346 1016.6995 1016.6995 Loop time of 34.8908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.661 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.434 | 34.434 | 34.434 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091075 | 0.091075 | 0.091075 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.325 | 0.325 | 0.325 | 0.0 | 0.93 Other | | 0.0405 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897116 ave 897116 max 897116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897116 Ave neighs/atom = 224.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.663984711179, Press = -2.34117058359359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10450.629 -10450.629 -10622.924 -10622.924 333.31579 333.31579 67990.346 67990.346 1016.6995 1016.6995 24000 -10452.684 -10452.684 -10624.922 -10624.922 333.2068 333.2068 68024.566 68024.566 592.21045 592.21045 Loop time of 34.5084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.504 ns/day, 9.586 hours/ns, 28.978 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.973 | 33.973 | 33.973 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0919 | 0.0919 | 0.0919 | 0.0 | 0.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.38296 | 0.38296 | 0.38296 | 0.0 | 1.11 Other | | 0.06083 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898186 ave 898186 max 898186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898186 Ave neighs/atom = 224.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.774334554903, Press = 0.951841241260709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10452.684 -10452.684 -10624.922 -10624.922 333.2068 333.2068 68024.566 68024.566 592.21045 592.21045 25000 -10446.078 -10446.078 -10621.134 -10621.134 338.65735 338.65735 68208.316 68208.316 -903.78464 -903.78464 Loop time of 33.8232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.395 hours/ns, 29.565 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.392 | 33.392 | 33.392 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13147 | 0.13147 | 0.13147 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25925 | 0.25925 | 0.25925 | 0.0 | 0.77 Other | | 0.04058 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898230 ave 898230 max 898230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898230 Ave neighs/atom = 224.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.796405826216, Press = -0.801309606470913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10446.078 -10446.078 -10621.134 -10621.134 338.65735 338.65735 68208.316 68208.316 -903.78464 -903.78464 26000 -10451.51 -10451.51 -10622.633 -10622.633 331.04893 331.04893 68103.156 68103.156 -72.176412 -72.176412 Loop time of 34.1583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.529 ns/day, 9.488 hours/ns, 29.275 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.705 | 33.705 | 33.705 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.33 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.30097 | 0.30097 | 0.30097 | 0.0 | 0.88 Other | | 0.04069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896846 ave 896846 max 896846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896846 Ave neighs/atom = 224.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.904021390461, Press = -1.98955025801055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10451.51 -10451.51 -10622.633 -10622.633 331.04893 331.04893 68103.156 68103.156 -72.176412 -72.176412 27000 -10448.71 -10448.71 -10623.603 -10623.603 338.34226 338.34226 68081.462 68081.462 133.79575 133.79575 Loop time of 33.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 2.577 ns/day, 9.315 hours/ns, 29.821 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.201 | 33.201 | 33.201 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091773 | 0.091773 | 0.091773 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22053 | 0.22053 | 0.22053 | 0.0 | 0.66 Other | | 0.02087 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897512 ave 897512 max 897512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897512 Ave neighs/atom = 224.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.866767958096, Press = -0.740907111486095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10448.71 -10448.71 -10623.603 -10623.603 338.34226 338.34226 68081.462 68081.462 133.79575 133.79575 28000 -10450.775 -10450.775 -10623.409 -10623.409 333.97334 333.97334 68151.162 68151.162 -572.68291 -572.68291 Loop time of 35.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.932 hours/ns, 27.969 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.329 | 35.329 | 35.329 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27832 | 0.27832 | 0.27832 | 0.0 | 0.78 Other | | 0.04064 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897546 ave 897546 max 897546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897546 Ave neighs/atom = 224.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82880728336, Press = -0.59832786021188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10450.775 -10450.775 -10623.409 -10623.409 333.97334 333.97334 68151.162 68151.162 -572.68291 -572.68291 29000 -10445.907 -10445.907 -10621.1 -10621.1 338.92382 338.92382 68109.774 68109.774 11.942583 11.942583 Loop time of 37.5647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.300 ns/day, 10.435 hours/ns, 26.621 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.038 | 37.038 | 37.038 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40387 | 0.40387 | 0.40387 | 0.0 | 1.08 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897064 ave 897064 max 897064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897064 Ave neighs/atom = 224.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.821956759466, Press = -2.1939619754052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10445.907 -10445.907 -10621.1 -10621.1 338.92382 338.92382 68109.774 68109.774 11.942583 11.942583 30000 -10451.909 -10451.909 -10623.938 -10623.938 332.80215 332.80215 67971.523 67971.523 1199.519 1199.519 Loop time of 36.3027 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.084 hours/ns, 27.546 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.871 | 35.871 | 35.871 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071583 | 0.071583 | 0.071583 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31931 | 0.31931 | 0.31931 | 0.0 | 0.88 Other | | 0.04076 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897610 ave 897610 max 897610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897610 Ave neighs/atom = 224.403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.877536272816, Press = 0.124998463817932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10451.909 -10451.909 -10623.938 -10623.938 332.80215 332.80215 67971.523 67971.523 1199.519 1199.519 31000 -10447.746 -10447.746 -10620.553 -10620.553 334.30707 334.30707 68230.308 68230.308 -1137.961 -1137.961 Loop time of 35.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.419 ns/day, 9.922 hours/ns, 27.995 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.118 | 35.118 | 35.118 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091825 | 0.091825 | 0.091825 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47019 | 0.47019 | 0.47019 | 0.0 | 1.32 Other | | 0.04075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898600 ave 898600 max 898600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898600 Ave neighs/atom = 224.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.980611160438, Press = 0.364782193095239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10447.746 -10447.746 -10620.553 -10620.553 334.30707 334.30707 68230.308 68230.308 -1137.961 -1137.961 32000 -10450.993 -10450.993 -10622.105 -10622.105 331.02896 331.02896 68129.205 68129.205 -276.61448 -276.61448 Loop time of 34.6025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.612 hours/ns, 28.900 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.278 | 34.278 | 34.278 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051444 | 0.051444 | 0.051444 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25254 | 0.25254 | 0.25254 | 0.0 | 0.73 Other | | 0.0205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896930 ave 896930 max 896930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896930 Ave neighs/atom = 224.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.031274368208, Press = -1.86038950225161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10450.993 -10450.993 -10622.105 -10622.105 331.02896 331.02896 68129.205 68129.205 -276.61448 -276.61448 33000 -10451.05 -10451.05 -10626.336 -10626.336 339.10238 339.10238 68056.71 68056.71 178.78208 178.78208 Loop time of 42.095 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.693 hours/ns, 23.756 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.522 | 41.522 | 41.522 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43996 | 0.43996 | 0.43996 | 0.0 | 1.05 Other | | 0.02076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897294 ave 897294 max 897294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897294 Ave neighs/atom = 224.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.042464714188, Press = -0.907835382748007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10451.05 -10451.05 -10626.336 -10626.336 339.10238 339.10238 68056.71 68056.71 178.78208 178.78208 34000 -10454.599 -10454.599 -10621.939 -10621.939 323.72951 323.72951 68093.462 68093.462 -19.585011 -19.585011 Loop time of 40.9006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.112 ns/day, 11.361 hours/ns, 24.450 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.467 | 40.467 | 40.467 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072212 | 0.072212 | 0.072212 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30062 | 0.30062 | 0.30062 | 0.0 | 0.74 Other | | 0.06088 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897722 ave 897722 max 897722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897722 Ave neighs/atom = 224.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.017643498073, Press = -0.683353796985428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10454.599 -10454.599 -10621.939 -10621.939 323.72951 323.72951 68093.462 68093.462 -19.585011 -19.585011 35000 -10452.754 -10452.754 -10626.627 -10626.627 336.3691 336.3691 68103.214 68103.214 -252.68292 -252.68292 Loop time of 39.2004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.889 hours/ns, 25.510 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.766 | 38.766 | 38.766 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092595 | 0.092595 | 0.092595 | 0.0 | 0.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30112 | 0.30112 | 0.30112 | 0.0 | 0.77 Other | | 0.04096 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897792 ave 897792 max 897792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897792 Ave neighs/atom = 224.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034323214201, Press = -1.64342025619857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10452.754 -10452.754 -10626.627 -10626.627 336.3691 336.3691 68103.214 68103.214 -252.68292 -252.68292 36000 -10450.243 -10450.243 -10623.031 -10623.031 334.27101 334.27101 67989.721 67989.721 1085.7442 1085.7442 Loop time of 39.6791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.022 hours/ns, 25.202 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.155 | 39.155 | 39.155 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072189 | 0.072189 | 0.072189 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43089 | 0.43089 | 0.43089 | 0.0 | 1.09 Other | | 0.02087 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897510 ave 897510 max 897510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897510 Ave neighs/atom = 224.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945188148411, Press = -0.373433497236362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10450.243 -10450.243 -10623.031 -10623.031 334.27101 334.27101 67989.721 67989.721 1085.7442 1085.7442 37000 -10454.41 -10454.41 -10626.361 -10626.361 332.65213 332.65213 68125.861 68125.861 -512.08791 -512.08791 Loop time of 37.8872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.524 hours/ns, 26.394 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.272 | 37.272 | 37.272 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44062 | 0.44062 | 0.44062 | 0.0 | 1.16 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898366 ave 898366 max 898366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898366 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.959178686033, Press = 0.209469591515001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10454.41 -10454.41 -10626.361 -10626.361 332.65213 332.65213 68125.861 68125.861 -512.08791 -512.08791 38000 -10445.017 -10445.017 -10620.722 -10620.722 339.91391 339.91391 68207.369 68207.369 -934.56984 -934.56984 Loop time of 39.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.881 hours/ns, 25.529 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.667 | 38.667 | 38.667 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092222 | 0.092222 | 0.092222 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38971 | 0.38971 | 0.38971 | 0.0 | 0.99 Other | | 0.02144 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897488 ave 897488 max 897488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897488 Ave neighs/atom = 224.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.000049412042, Press = -1.87985267075494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10445.017 -10445.017 -10620.722 -10620.722 339.91391 339.91391 68207.369 68207.369 -934.56984 -934.56984 39000 -10449.846 -10449.846 -10625.257 -10625.257 339.34388 339.34388 68029.494 68029.494 586.77 586.77 Loop time of 38.9794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.828 hours/ns, 25.655 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.386 | 38.386 | 38.386 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13206 | 0.13206 | 0.13206 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41992 | 0.41992 | 0.41992 | 0.0 | 1.08 Other | | 0.04099 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896904 ave 896904 max 896904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896904 Ave neighs/atom = 224.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034465212914, Press = -0.855043605144078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10449.846 -10449.846 -10625.257 -10625.257 339.34388 339.34388 68029.494 68029.494 586.77 586.77 40000 -10453.365 -10453.365 -10624.179 -10624.179 330.45152 330.45152 68084.628 68084.628 48.286888 48.286888 Loop time of 40.2703 on 1 procs for 1000 steps with 4000 atoms Performance: 2.146 ns/day, 11.186 hours/ns, 24.832 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.721 | 39.721 | 39.721 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.38 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.37417 | 0.37417 | 0.37417 | 0.0 | 0.93 Other | | 0.02093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897936 ave 897936 max 897936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897936 Ave neighs/atom = 224.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.095557207677, Press = -0.574004503314473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10453.365 -10453.365 -10624.179 -10624.179 330.45152 330.45152 68084.628 68084.628 48.286888 48.286888 41000 -10449.718 -10449.718 -10621.986 -10621.986 333.26389 333.26389 68106.42 68106.42 -58.881641 -58.881641 Loop time of 39.2177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.894 hours/ns, 25.499 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.783 | 38.783 | 38.783 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071963 | 0.071963 | 0.071963 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3216 | 0.3216 | 0.3216 | 0.0 | 0.82 Other | | 0.04105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897766 ave 897766 max 897766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897766 Ave neighs/atom = 224.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.075084911805, Press = -0.94026189395082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10449.718 -10449.718 -10621.986 -10621.986 333.26389 333.26389 68106.42 68106.42 -58.881641 -58.881641 42000 -10454.861 -10454.861 -10625.43 -10625.43 329.97628 329.97628 68042.137 68042.137 345.32657 345.32657 Loop time of 40.3138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.198 hours/ns, 24.805 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.56 | 39.56 | 39.56 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14256 | 0.14256 | 0.14256 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48995 | 0.48995 | 0.48995 | 0.0 | 1.22 Other | | 0.121 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897744 ave 897744 max 897744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897744 Ave neighs/atom = 224.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.015682091944, Press = -0.546704219421662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10454.861 -10454.861 -10625.43 -10625.43 329.97628 329.97628 68042.137 68042.137 345.32657 345.32657 43000 -10450.397 -10450.397 -10621.963 -10621.963 331.90595 331.90595 68079.668 68079.668 193.93198 193.93198 Loop time of 39.3457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.929 hours/ns, 25.416 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.817 | 38.817 | 38.817 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072231 | 0.072231 | 0.072231 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43554 | 0.43554 | 0.43554 | 0.0 | 1.11 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897992 ave 897992 max 897992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897992 Ave neighs/atom = 224.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 68096.5378262367 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0