# 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 ${latticeconst_converted} lattice fcc 4.06121347844601 Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000773907 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 pair_coeff * * Al #=== END kim_interactions ==================================== 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) = 7.005 | 7.005 | 7.005 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 34.5759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.922 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.08 | 34.08 | 34.08 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085473 | 0.085473 | 0.085473 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3679 | 0.3679 | 0.3679 | 0.0 | 1.06 Other | | 0.04207 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10440.175 -10440.175 -10616.852 -10616.852 341.79399 341.79399 68281.864 68281.864 -1393.3426 -1393.3426 2000 -10455.874 -10455.874 -10620.299 -10620.299 318.08973 318.08973 68104.948 68104.948 -58.529989 -58.529989 Loop time of 36.2788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.382 ns/day, 10.077 hours/ns, 27.564 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.866 | 35.866 | 35.866 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.28056 | 0.28056 | 0.28056 | 0.0 | 0.77 Other | | 0.02735 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896012 ave 896012 max 896012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896012 Ave neighs/atom = 224.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10455.874 -10455.874 -10620.299 -10620.299 318.08973 318.08973 68104.948 68104.948 -58.529989 -58.529989 3000 -10449.13 -10449.13 -10620.857 -10620.857 332.21753 332.21753 68059.469 68059.469 433.4345 433.4345 Loop time of 35.167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.457 ns/day, 9.769 hours/ns, 28.436 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.682 | 34.682 | 34.682 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 0.41 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30058 | 0.30058 | 0.30058 | 0.0 | 0.85 Other | | 0.03997 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897550 ave 897550 max 897550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897550 Ave neighs/atom = 224.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10449.13 -10449.13 -10620.857 -10620.857 332.21753 332.21753 68059.469 68059.469 433.4345 433.4345 4000 -10448.611 -10448.611 -10623.855 -10623.855 339.02273 339.02273 68118.601 68118.601 -261.30427 -261.30427 Loop time of 39.1102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.864 hours/ns, 25.569 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.602 | 38.602 | 38.602 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10818 | 0.10818 | 0.10818 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37266 | 0.37266 | 0.37266 | 0.0 | 0.95 Other | | 0.02694 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897766 ave 897766 max 897766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897766 Ave neighs/atom = 224.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10448.611 -10448.611 -10623.855 -10623.855 339.02273 339.02273 68118.601 68118.601 -261.30427 -261.30427 5000 -10453.759 -10453.759 -10626.028 -10626.028 333.26684 333.26684 68163.301 68163.301 -868.80427 -868.80427 Loop time of 36.155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.043 hours/ns, 27.659 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.733 | 35.733 | 35.733 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2806 | 0.2806 | 0.2806 | 0.0 | 0.78 Other | | 0.04056 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897600 ave 897600 max 897600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897600 Ave neighs/atom = 224.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.174957305645, Press = -323.464181316574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10453.759 -10453.759 -10626.028 -10626.028 333.26684 333.26684 68163.301 68163.301 -868.80427 -868.80427 6000 -10446.799 -10446.799 -10619.171 -10619.171 333.46493 333.46493 68031.722 68031.722 889.90739 889.90739 Loop time of 47.9736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.326 hours/ns, 20.845 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.33 | 47.33 | 47.33 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11775 | 0.11775 | 0.11775 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4805 | 0.4805 | 0.4805 | 0.0 | 1.00 Other | | 0.04499 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896770 ave 896770 max 896770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896770 Ave neighs/atom = 224.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.687291068964, Press = -42.2527456473332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10446.799 -10446.799 -10619.171 -10619.171 333.46493 333.46493 68031.722 68031.722 889.90739 889.90739 7000 -10453.702 -10453.702 -10624.036 -10624.036 329.52314 329.52314 68023.747 68023.747 636.59546 636.59546 Loop time of 47.701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.250 hours/ns, 20.964 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.968 | 46.968 | 46.968 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50709 | 0.50709 | 0.50709 | 0.0 | 1.06 Other | | 0.06327 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897810 ave 897810 max 897810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897810 Ave neighs/atom = 224.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.108401244038, Press = 9.51841972392814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10453.702 -10453.702 -10624.036 -10624.036 329.52314 329.52314 68023.747 68023.747 636.59546 636.59546 8000 -10448.41 -10448.41 -10623.272 -10623.272 338.28293 338.28293 68235.339 68235.339 -1370.419 -1370.419 Loop time of 34.892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.660 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.401 | 34.401 | 34.401 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070821 | 0.070821 | 0.070821 | 0.0 | 0.20 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.34392 | 0.34392 | 0.34392 | 0.0 | 0.99 Other | | 0.0764 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897960 ave 897960 max 897960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897960 Ave neighs/atom = 224.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.144427895955, Press = -4.6240136573398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10448.41 -10448.41 -10623.272 -10623.272 338.28293 338.28293 68235.339 68235.339 -1370.419 -1370.419 9000 -10456.528 -10456.528 -10624.26 -10624.26 324.48849 324.48849 68043.029 68043.029 377.10554 377.10554 Loop time of 31.6862 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.802 hours/ns, 31.559 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.246 | 31.246 | 31.246 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07106 | 0.07106 | 0.07106 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34212 | 0.34212 | 0.34212 | 0.0 | 1.08 Other | | 0.02713 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896620 ave 896620 max 896620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896620 Ave neighs/atom = 224.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.706593858449, Press = -8.30642753603913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10456.528 -10456.528 -10624.26 -10624.26 324.48849 324.48849 68043.029 68043.029 377.10554 377.10554 10000 -10452.796 -10452.796 -10622.21 -10622.21 327.74292 327.74292 68068.827 68068.827 204.0071 204.0071 Loop time of 32.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.693 ns/day, 8.913 hours/ns, 31.167 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.728 | 31.728 | 31.728 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074643 | 0.074643 | 0.074643 | 0.0 | 0.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.2547 | 0.2547 | 0.2547 | 0.0 | 0.79 Other | | 0.02761 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897774 ave 897774 max 897774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897774 Ave neighs/atom = 224.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.680219444353, Press = -2.60420144633492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10452.796 -10452.796 -10622.21 -10622.21 327.74292 327.74292 68068.827 68068.827 204.0071 204.0071 11000 -10450.103 -10450.103 -10622.716 -10622.716 333.93003 333.93003 68081.98 68081.98 171.44135 171.44135 Loop time of 35.7455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.929 hours/ns, 27.976 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.29 | 35.29 | 35.29 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13563 | 0.13563 | 0.13563 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29331 | 0.29331 | 0.29331 | 0.0 | 0.82 Other | | 0.02686 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897766 ave 897766 max 897766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897766 Ave neighs/atom = 224.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.843295653532, Press = -0.493325100784621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10450.103 -10450.103 -10622.716 -10622.716 333.93003 333.93003 68081.98 68081.98 171.44135 171.44135 12000 -10448.928 -10448.928 -10624.474 -10624.474 339.60584 339.60584 68180.028 68180.028 -881.85641 -881.85641 Loop time of 42.1556 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.710 hours/ns, 23.722 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.579 | 41.579 | 41.579 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07166 | 0.07166 | 0.07166 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.43898 | 0.43898 | 0.43898 | 0.0 | 1.04 Other | | 0.06586 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897556 ave 897556 max 897556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897556 Ave neighs/atom = 224.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.653900372372, Press = -3.60154362978932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10448.928 -10448.928 -10624.474 -10624.474 339.60584 339.60584 68180.028 68180.028 -881.85641 -881.85641 13000 -10450.068 -10450.068 -10620.077 -10620.077 328.89492 328.89492 68050.887 68050.887 590.28676 590.28676 Loop time of 29.8455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.506 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.456 | 29.456 | 29.456 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084 | 0.084 | 0.084 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27818 | 0.27818 | 0.27818 | 0.0 | 0.93 Other | | 0.02688 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897016 ave 897016 max 897016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897016 Ave neighs/atom = 224.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.635480704272, Press = -7.39226836498818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10450.068 -10450.068 -10620.077 -10620.077 328.89492 328.89492 68050.887 68050.887 590.28676 590.28676 14000 -10447.357 -10447.357 -10620.642 -10620.642 335.2323 335.2323 68016.766 68016.766 928.05457 928.05457 Loop time of 31.9356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.871 hours/ns, 31.313 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.443 | 31.443 | 31.443 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10434 | 0.10434 | 0.10434 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34704 | 0.34704 | 0.34704 | 0.0 | 1.09 Other | | 0.04068 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897948 ave 897948 max 897948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897948 Ave neighs/atom = 224.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.673654580708, Press = 1.19754550310829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10447.357 -10447.357 -10620.642 -10620.642 335.2323 335.2323 68016.766 68016.766 928.05457 928.05457 15000 -10451.348 -10451.348 -10626.06 -10626.06 337.99307 337.99307 68167.396 68167.396 -808.9878 -808.9878 Loop time of 34.1701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.529 ns/day, 9.492 hours/ns, 29.265 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.671 | 33.671 | 33.671 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33762 | 0.33762 | 0.33762 | 0.0 | 0.99 Other | | 0.06154 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898032 ave 898032 max 898032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898032 Ave neighs/atom = 224.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.748490548552, Press = -0.542897545970422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10451.348 -10451.348 -10626.06 -10626.06 337.99307 337.99307 68167.396 68167.396 -808.9878 -808.9878 16000 -10452.808 -10452.808 -10624.556 -10624.556 332.25801 332.25801 68098.06 68098.06 -90.135615 -90.135615 Loop time of 32.6885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.643 ns/day, 9.080 hours/ns, 30.592 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.168 | 32.168 | 32.168 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098569 | 0.098569 | 0.098569 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.39544 | 0.39544 | 0.39544 | 0.0 | 1.21 Other | | 0.02694 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897014 ave 897014 max 897014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897014 Ave neighs/atom = 224.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.60109481333, Press = -4.30413184999829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10452.808 -10452.808 -10624.556 -10624.556 332.25801 332.25801 68098.06 68098.06 -90.135615 -90.135615 17000 -10451.31 -10451.31 -10623.968 -10623.968 334.01816 334.01816 68061.389 68061.389 261.18209 261.18209 Loop time of 39.1348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.871 hours/ns, 25.553 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.638 | 38.638 | 38.638 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32181 | 0.32181 | 0.32181 | 0.0 | 0.82 Other | | 0.04064 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897532 ave 897532 max 897532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897532 Ave neighs/atom = 224.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.633569209938, Press = -0.890164459333506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10451.31 -10451.31 -10623.968 -10623.968 334.01816 334.01816 68061.389 68061.389 261.18209 261.18209 18000 -10452.621 -10452.621 -10623.38 -10623.38 330.34523 330.34523 68106.672 68106.672 -144.96248 -144.96248 Loop time of 32.0216 on 1 procs for 1000 steps with 4000 atoms Performance: 2.698 ns/day, 8.895 hours/ns, 31.229 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.59 | 31.59 | 31.59 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070347 | 0.070347 | 0.070347 | 0.0 | 0.22 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.33414 | 0.33414 | 0.33414 | 0.0 | 1.04 Other | | 0.02696 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897874 ave 897874 max 897874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897874 Ave neighs/atom = 224.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.507537096466, Press = -1.25941034339208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10452.621 -10452.621 -10623.38 -10623.38 330.34523 330.34523 68106.672 68106.672 -144.96248 -144.96248 19000 -10449.972 -10449.972 -10622.686 -10622.686 334.12784 334.12784 68077.61 68077.61 173.4127 173.4127 Loop time of 31.27 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.980 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.775 | 30.775 | 30.775 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.39 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.34584 | 0.34584 | 0.34584 | 0.0 | 1.11 Other | | 0.02759 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897464 ave 897464 max 897464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897464 Ave neighs/atom = 224.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.548790365301, Press = -1.82672955249832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10449.972 -10449.972 -10622.686 -10622.686 334.12784 334.12784 68077.61 68077.61 173.4127 173.4127 20000 -10453.287 -10453.287 -10621.807 -10621.807 326.01444 326.01444 68073.67 68073.67 241.36643 241.36643 Loop time of 30.2634 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.407 hours/ns, 33.043 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.88 | 29.88 | 29.88 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084281 | 0.084281 | 0.084281 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27134 | 0.27134 | 0.27134 | 0.0 | 0.90 Other | | 0.0274 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897680 ave 897680 max 897680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897680 Ave neighs/atom = 224.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.587382263251, Press = -1.12468791019659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10453.287 -10453.287 -10621.807 -10621.807 326.01444 326.01444 68073.67 68073.67 241.36643 241.36643 21000 -10450.203 -10450.203 -10621.409 -10621.409 331.20844 331.20844 68106.543 68106.543 -42.890046 -42.890046 Loop time of 35.1065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.752 hours/ns, 28.485 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.608 | 34.608 | 34.608 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.36 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.33351 | 0.33351 | 0.33351 | 0.0 | 0.95 Other | | 0.03981 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897884 ave 897884 max 897884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897884 Ave neighs/atom = 224.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609460580116, Press = -0.782303142907116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10450.203 -10450.203 -10621.409 -10621.409 331.20844 331.20844 68106.543 68106.543 -42.890046 -42.890046 22000 -10453.801 -10453.801 -10621.843 -10621.843 325.08818 325.08818 68166.059 68166.059 -696.41333 -696.41333 Loop time of 33.4719 on 1 procs for 1000 steps with 4000 atoms Performance: 2.581 ns/day, 9.298 hours/ns, 29.876 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.084 | 33.084 | 33.084 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08817 | 0.08817 | 0.08817 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26042 | 0.26042 | 0.26042 | 0.0 | 0.78 Other | | 0.03957 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897256 ave 897256 max 897256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897256 Ave neighs/atom = 224.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.594922675973, Press = -2.27094979408387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10453.801 -10453.801 -10621.843 -10621.843 325.08818 325.08818 68166.059 68166.059 -696.41333 -696.41333 23000 -10450.629 -10450.629 -10622.924 -10622.924 333.31579 333.31579 67990.346 67990.346 1016.6995 1016.6995 Loop time of 31.7609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.822 hours/ns, 31.485 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.343 | 31.343 | 31.343 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071187 | 0.071187 | 0.071187 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31918 | 0.31918 | 0.31918 | 0.0 | 1.00 Other | | 0.02738 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897116 ave 897116 max 897116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897116 Ave neighs/atom = 224.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.663984711179, Press = -2.34117058359359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10450.629 -10450.629 -10622.924 -10622.924 333.31579 333.31579 67990.346 67990.346 1016.6995 1016.6995 24000 -10452.684 -10452.684 -10624.922 -10624.922 333.2068 333.2068 68024.566 68024.566 592.21045 592.21045 Loop time of 31.371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.714 hours/ns, 31.877 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.92 | 30.92 | 30.92 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.38 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.30407 | 0.30407 | 0.30407 | 0.0 | 0.97 Other | | 0.02759 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898186 ave 898186 max 898186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898186 Ave neighs/atom = 224.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.774334554903, Press = 0.951841241260709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10452.684 -10452.684 -10624.922 -10624.922 333.2068 333.2068 68024.566 68024.566 592.21045 592.21045 25000 -10446.078 -10446.078 -10621.134 -10621.134 338.65735 338.65735 68208.316 68208.316 -903.78464 -903.78464 Loop time of 30.9994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.787 ns/day, 8.611 hours/ns, 32.259 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.58 | 30.58 | 30.58 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.40 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.2695 | 0.2695 | 0.2695 | 0.0 | 0.87 Other | | 0.02679 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898230 ave 898230 max 898230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898230 Ave neighs/atom = 224.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.796405826216, Press = -0.801309606470913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10446.078 -10446.078 -10621.134 -10621.134 338.65735 338.65735 68208.316 68208.316 -903.78464 -903.78464 26000 -10451.51 -10451.51 -10622.633 -10622.633 331.04893 331.04893 68103.156 68103.156 -72.176412 -72.176412 Loop time of 29.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.948 ns/day, 8.140 hours/ns, 34.126 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.927 | 28.927 | 28.927 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085168 | 0.085168 | 0.085168 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26436 | 0.26436 | 0.26436 | 0.0 | 0.90 Other | | 0.02725 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896846 ave 896846 max 896846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896846 Ave neighs/atom = 224.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.904021390461, Press = -1.98955025801055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10451.51 -10451.51 -10622.633 -10622.633 331.04893 331.04893 68103.156 68103.156 -72.176412 -72.176412 27000 -10448.71 -10448.71 -10623.603 -10623.603 338.34226 338.34226 68081.462 68081.462 133.79575 133.79575 Loop time of 30.2689 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.408 hours/ns, 33.037 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.848 | 29.848 | 29.848 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08583 | 0.08583 | 0.08583 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30713 | 0.30713 | 0.30713 | 0.0 | 1.01 Other | | 0.02743 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897512 ave 897512 max 897512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897512 Ave neighs/atom = 224.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.866767958096, Press = -0.740907111486095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10448.71 -10448.71 -10623.603 -10623.603 338.34226 338.34226 68081.462 68081.462 133.79575 133.79575 28000 -10450.775 -10450.775 -10623.409 -10623.409 333.97334 333.97334 68151.162 68151.162 -572.68291 -572.68291 Loop time of 32.864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.629 ns/day, 9.129 hours/ns, 30.428 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.443 | 32.443 | 32.443 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089101 | 0.089101 | 0.089101 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29058 | 0.29058 | 0.29058 | 0.0 | 0.88 Other | | 0.04123 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897546 ave 897546 max 897546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897546 Ave neighs/atom = 224.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82880728336, Press = -0.59832786021188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10450.775 -10450.775 -10623.409 -10623.409 333.97334 333.97334 68151.162 68151.162 -572.68291 -572.68291 29000 -10445.907 -10445.907 -10621.1 -10621.1 338.92382 338.92382 68109.774 68109.774 11.942583 11.942583 Loop time of 29.4199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.937 ns/day, 8.172 hours/ns, 33.991 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.998 | 28.998 | 28.998 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.42 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.26228 | 0.26228 | 0.26228 | 0.0 | 0.89 Other | | 0.03556 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897064 ave 897064 max 897064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897064 Ave neighs/atom = 224.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.821956759466, Press = -2.1939619754052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10445.907 -10445.907 -10621.1 -10621.1 338.92382 338.92382 68109.774 68109.774 11.942583 11.942583 30000 -10451.909 -10451.909 -10623.938 -10623.938 332.80215 332.80215 67971.523 67971.523 1199.519 1199.519 Loop time of 29.4293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.980 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.068 | 29.068 | 29.068 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072896 | 0.072896 | 0.072896 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26084 | 0.26084 | 0.26084 | 0.0 | 0.89 Other | | 0.02748 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897610 ave 897610 max 897610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897610 Ave neighs/atom = 224.403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.877536272816, Press = 0.124998463817932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10451.909 -10451.909 -10623.938 -10623.938 332.80215 332.80215 67971.523 67971.523 1199.519 1199.519 31000 -10447.746 -10447.746 -10620.553 -10620.553 334.30707 334.30707 68230.308 68230.308 -1137.961 -1137.961 Loop time of 30.4368 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.455 hours/ns, 32.855 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.028 | 30.028 | 30.028 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084712 | 0.084712 | 0.084712 | 0.0 | 0.28 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27121 | 0.27121 | 0.27121 | 0.0 | 0.89 Other | | 0.0533 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898600 ave 898600 max 898600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898600 Ave neighs/atom = 224.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.980611160438, Press = 0.364782193095239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10447.746 -10447.746 -10620.553 -10620.553 334.30707 334.30707 68230.308 68230.308 -1137.961 -1137.961 32000 -10450.993 -10450.993 -10622.105 -10622.105 331.02896 331.02896 68129.205 68129.205 -276.61448 -276.61448 Loop time of 27.4429 on 1 procs for 1000 steps with 4000 atoms Performance: 3.148 ns/day, 7.623 hours/ns, 36.439 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.086 | 27.086 | 27.086 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071793 | 0.071793 | 0.071793 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25766 | 0.25766 | 0.25766 | 0.0 | 0.94 Other | | 0.0273 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896930 ave 896930 max 896930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896930 Ave neighs/atom = 224.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.031274368208, Press = -1.86038950225161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10450.993 -10450.993 -10622.105 -10622.105 331.02896 331.02896 68129.205 68129.205 -276.61448 -276.61448 33000 -10451.05 -10451.05 -10626.336 -10626.336 339.10238 339.10238 68056.71 68056.71 178.78208 178.78208 Loop time of 26.2418 on 1 procs for 1000 steps with 4000 atoms Performance: 3.292 ns/day, 7.289 hours/ns, 38.107 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.879 | 25.879 | 25.879 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069869 | 0.069869 | 0.069869 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26669 | 0.26669 | 0.26669 | 0.0 | 1.02 Other | | 0.0266 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897294 ave 897294 max 897294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897294 Ave neighs/atom = 224.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.042464714188, Press = -0.907835382748007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10451.05 -10451.05 -10626.336 -10626.336 339.10238 339.10238 68056.71 68056.71 178.78208 178.78208 34000 -10454.599 -10454.599 -10621.939 -10621.939 323.72951 323.72951 68093.462 68093.462 -19.585011 -19.585011 Loop time of 27.29 on 1 procs for 1000 steps with 4000 atoms Performance: 3.166 ns/day, 7.581 hours/ns, 36.643 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.934 | 26.934 | 26.934 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070288 | 0.070288 | 0.070288 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24516 | 0.24516 | 0.24516 | 0.0 | 0.90 Other | | 0.04057 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897722 ave 897722 max 897722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897722 Ave neighs/atom = 224.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.017643498073, Press = -0.683353796985428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10454.599 -10454.599 -10621.939 -10621.939 323.72951 323.72951 68093.462 68093.462 -19.585011 -19.585011 35000 -10452.754 -10452.754 -10626.627 -10626.627 336.3691 336.3691 68103.214 68103.214 -252.68292 -252.68292 Loop time of 27.9076 on 1 procs for 1000 steps with 4000 atoms Performance: 3.096 ns/day, 7.752 hours/ns, 35.833 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.537 | 27.537 | 27.537 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084134 | 0.084134 | 0.084134 | 0.0 | 0.30 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.25905 | 0.25905 | 0.25905 | 0.0 | 0.93 Other | | 0.02736 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897792 ave 897792 max 897792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897792 Ave neighs/atom = 224.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034323214201, Press = -1.64342025619857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10452.754 -10452.754 -10626.627 -10626.627 336.3691 336.3691 68103.214 68103.214 -252.68292 -252.68292 36000 -10450.243 -10450.243 -10623.031 -10623.031 334.27101 334.27101 67989.721 67989.721 1085.7442 1085.7442 Loop time of 26.9796 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.494 hours/ns, 37.065 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.609 | 26.609 | 26.609 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0711 | 0.0711 | 0.0711 | 0.0 | 0.26 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.25888 | 0.25888 | 0.25888 | 0.0 | 0.96 Other | | 0.04029 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897510 ave 897510 max 897510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897510 Ave neighs/atom = 224.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945188148411, Press = -0.373433497236362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10450.243 -10450.243 -10623.031 -10623.031 334.27101 334.27101 67989.721 67989.721 1085.7442 1085.7442 37000 -10454.41 -10454.41 -10626.361 -10626.361 332.65213 332.65213 68125.861 68125.861 -512.08791 -512.08791 Loop time of 27.4357 on 1 procs for 1000 steps with 4000 atoms Performance: 3.149 ns/day, 7.621 hours/ns, 36.449 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.089 | 27.089 | 27.089 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071369 | 0.071369 | 0.071369 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24895 | 0.24895 | 0.24895 | 0.0 | 0.91 Other | | 0.02678 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898366 ave 898366 max 898366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898366 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.959178686033, Press = 0.209469591515001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10454.41 -10454.41 -10626.361 -10626.361 332.65213 332.65213 68125.861 68125.861 -512.08791 -512.08791 38000 -10445.017 -10445.017 -10620.722 -10620.722 339.91391 339.91391 68207.369 68207.369 -934.56984 -934.56984 Loop time of 26.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 3.201 ns/day, 7.498 hours/ns, 37.047 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.609 | 26.609 | 26.609 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096819 | 0.096819 | 0.096819 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.96 Other | | 0.0273 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897488 ave 897488 max 897488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897488 Ave neighs/atom = 224.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.000049412042, Press = -1.87985267075494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10445.017 -10445.017 -10620.722 -10620.722 339.91391 339.91391 68207.369 68207.369 -934.56984 -934.56984 39000 -10449.846 -10449.846 -10625.257 -10625.257 339.34388 339.34388 68029.494 68029.494 586.77 586.77 Loop time of 28.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 3.014 ns/day, 7.962 hours/ns, 34.888 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.323 | 28.323 | 28.323 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08295 | 0.08295 | 0.08295 | 0.0 | 0.29 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.23091 | 0.23091 | 0.23091 | 0.0 | 0.81 Other | | 0.02667 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896904 ave 896904 max 896904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896904 Ave neighs/atom = 224.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034465212914, Press = -0.855043605144078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10449.846 -10449.846 -10625.257 -10625.257 339.34388 339.34388 68029.494 68029.494 586.77 586.77 40000 -10453.365 -10453.365 -10624.179 -10624.179 330.45152 330.45152 68084.628 68084.628 48.286888 48.286888 Loop time of 29.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.968 ns/day, 8.085 hours/ns, 34.357 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.745 | 28.745 | 28.745 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073431 | 0.073431 | 0.073431 | 0.0 | 0.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25037 | 0.25037 | 0.25037 | 0.0 | 0.86 Other | | 0.0371 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897936 ave 897936 max 897936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897936 Ave neighs/atom = 224.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.095557207677, Press = -0.574004503314473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10453.365 -10453.365 -10624.179 -10624.179 330.45152 330.45152 68084.628 68084.628 48.286888 48.286888 41000 -10449.718 -10449.718 -10621.986 -10621.986 333.26389 333.26389 68106.42 68106.42 -58.881641 -58.881641 Loop time of 28.529 on 1 procs for 1000 steps with 4000 atoms Performance: 3.028 ns/day, 7.925 hours/ns, 35.052 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.166 | 28.166 | 28.166 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071667 | 0.071667 | 0.071667 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26378 | 0.26378 | 0.26378 | 0.0 | 0.92 Other | | 0.02767 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897766 ave 897766 max 897766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897766 Ave neighs/atom = 224.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.075084911805, Press = -0.94026189395082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10449.718 -10449.718 -10621.986 -10621.986 333.26389 333.26389 68106.42 68106.42 -58.881641 -58.881641 42000 -10454.861 -10454.861 -10625.43 -10625.43 329.97628 329.97628 68042.137 68042.137 345.32657 345.32657 Loop time of 31.9629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.879 hours/ns, 31.286 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.557 | 31.557 | 31.557 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 0.32 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.27767 | 0.27767 | 0.27767 | 0.0 | 0.87 Other | | 0.02765 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897744 ave 897744 max 897744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897744 Ave neighs/atom = 224.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.015682091944, Press = -0.546704219421662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10454.861 -10454.861 -10625.43 -10625.43 329.97628 329.97628 68042.137 68042.137 345.32657 345.32657 43000 -10450.397 -10450.397 -10621.963 -10621.963 331.90595 331.90595 68079.668 68079.668 193.93198 193.93198 Loop time of 28.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.993 hours/ns, 34.751 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.441 | 28.441 | 28.441 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071785 | 0.071785 | 0.071785 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23624 | 0.23624 | 0.23624 | 0.0 | 0.82 Other | | 0.02779 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897992 ave 897992 max 897992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897992 Ave neighs/atom = 224.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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