# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.620386697351933*${_u_distance} variable latticeconst_converted equal 3.620386697351933*1 lattice fcc ${latticeconst_converted} lattice fcc 3.62038669735193 Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47453.1319343421 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*1*${_u_distance}) variable V0_metal equal 47453.1319343421/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47453.1319343421*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47453.1319343421 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47453.132 47453.132 3643.5507 3643.5507 1000 -13824.411 -13824.411 -13992.562 -13992.562 325.29972 325.29972 48236.943 48236.943 -2261.5057 -2261.5057 Loop time of 65.5947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.221 hours/ns, 15.245 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.273 | 65.273 | 65.273 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037349 | 0.037349 | 0.037349 | 0.0 | 0.06 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.26651 | 0.26651 | 0.26651 | 0.0 | 0.41 Other | | 0.01811 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13824.411 -13824.411 -13992.562 -13992.562 325.29972 325.29972 48236.943 48236.943 -2261.5057 -2261.5057 2000 -13837.354 -13837.354 -14002.091 -14002.091 318.69611 318.69611 48152.606 48152.606 -516.13925 -516.13925 Loop time of 73.8584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.516 hours/ns, 13.539 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.566 | 73.566 | 73.566 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06065 | 0.06065 | 0.06065 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21373 | 0.21373 | 0.21373 | 0.0 | 0.29 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310380.0 ave 310380 max 310380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310380 Ave neighs/atom = 77.595000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13837.354 -13837.354 -14002.091 -14002.091 318.69611 318.69611 48152.606 48152.606 -516.13925 -516.13925 3000 -13830.946 -13830.946 -13997.166 -13997.166 321.56286 321.56286 48139.376 48139.376 420.71989 420.71989 Loop time of 70.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.623 hours/ns, 14.156 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.35 | 70.35 | 70.35 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05821 | 0.05821 | 0.05821 | 0.0 | 0.08 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.19537 | 0.19537 | 0.19537 | 0.0 | 0.28 Other | | 0.03824 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310824.0 ave 310824 max 310824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310824 Ave neighs/atom = 77.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13830.946 -13830.946 -13997.166 -13997.166 321.56286 321.56286 48139.376 48139.376 420.71989 420.71989 4000 -13835.709 -13835.709 -13998.291 -13998.291 314.5268 314.5268 48182.574 48182.574 -1017.9344 -1017.9344 Loop time of 69.3346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.260 hours/ns, 14.423 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.055 | 69.055 | 69.055 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037978 | 0.037978 | 0.037978 | 0.0 | 0.05 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 0.32 Other | | 0.0185 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310652.0 ave 310652 max 310652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310652 Ave neighs/atom = 77.663000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.709 -13835.709 -13998.291 -13998.291 314.5268 314.5268 48182.574 48182.574 -1017.9344 -1017.9344 5000 -13834 -13834 -13999.9 -13999.9 320.94561 320.94561 48136.223 48136.223 174.25247 174.25247 Loop time of 72.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.180 hours/ns, 13.765 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.326 | 72.326 | 72.326 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067963 | 0.067963 | 0.067963 | 0.0 | 0.09 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19661 | 0.19661 | 0.19661 | 0.0 | 0.27 Other | | 0.05822 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310622.0 ave 310622 max 310622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310622 Ave neighs/atom = 77.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.378737369909, Press = -716.285602588229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13834 -13834 -13999.9 -13999.9 320.94561 320.94561 48136.223 48136.223 174.25247 174.25247 6000 -13831.889 -13831.889 -13996.332 -13996.332 318.12571 318.12571 48159.062 48159.062 -26.090422 -26.090422 Loop time of 65.0302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.064 hours/ns, 15.377 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.705 | 64.705 | 64.705 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.26976 | 0.26976 | 0.26976 | 0.0 | 0.41 Other | | 0.01789 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310632.0 ave 310632 max 310632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310632 Ave neighs/atom = 77.658000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.575580175592, Press = 19.1171165753154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13831.889 -13831.889 -13996.332 -13996.332 318.12571 318.12571 48159.062 48159.062 -26.090422 -26.090422 7000 -13838.174 -13838.174 -13996.647 -13996.647 306.57524 306.57524 48188.863 48188.863 -1153.2497 -1153.2497 Loop time of 70.1688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.491 hours/ns, 14.251 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.855 | 69.855 | 69.855 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057599 | 0.057599 | 0.057599 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.23827 | 0.23827 | 0.23827 | 0.0 | 0.34 Other | | 0.01779 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310750.0 ave 310750 max 310750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310750 Ave neighs/atom = 77.687500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.058708866009, Press = -31.8671464273255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13838.174 -13838.174 -13996.647 -13996.647 306.57524 306.57524 48188.863 48188.863 -1153.2497 -1153.2497 8000 -13832.081 -13832.081 -13995.514 -13995.514 316.17358 316.17358 48098.891 48098.891 1720.2838 1720.2838 Loop time of 75.9473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.096 hours/ns, 13.167 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.491 | 75.491 | 75.491 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077774 | 0.077774 | 0.077774 | 0.0 | 0.10 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.32041 | 0.32041 | 0.32041 | 0.0 | 0.42 Other | | 0.05807 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310708.0 ave 310708 max 310708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310708 Ave neighs/atom = 77.677000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239002247397, Press = -7.57842516784234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13832.081 -13832.081 -13995.514 -13995.514 316.17358 316.17358 48098.891 48098.891 1720.2838 1720.2838 9000 -13830.951 -13830.951 -13991.377 -13991.377 310.35379 310.35379 48214.157 48214.157 -1397.2472 -1397.2472 Loop time of 71.4314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.842 hours/ns, 13.999 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.964 | 70.964 | 70.964 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11789 | 0.11789 | 0.11789 | 0.0 | 0.17 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.33137 | 0.33137 | 0.33137 | 0.0 | 0.46 Other | | 0.01806 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310622.0 ave 310622 max 310622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310622 Ave neighs/atom = 77.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.386863384741, Press = -1.43415336582581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13830.951 -13830.951 -13991.377 -13991.377 310.35379 310.35379 48214.157 48214.157 -1397.2472 -1397.2472 10000 -13833.961 -13833.961 -13996.809 -13996.809 315.04002 315.04002 48147.997 48147.997 109.13543 109.13543 Loop time of 74.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.717 hours/ns, 13.409 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.144 | 74.144 | 74.144 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.16 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.29996 | 0.29996 | 0.29996 | 0.0 | 0.40 Other | | 0.01803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310382.0 ave 310382 max 310382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310382 Ave neighs/atom = 77.595500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.735149971624, Press = -13.906532307931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13833.961 -13833.961 -13996.809 -13996.809 315.04002 315.04002 48147.997 48147.997 109.13543 109.13543 11000 -13831.617 -13831.617 -13996.946 -13996.946 319.84005 319.84005 48145.181 48145.181 206.64487 206.64487 Loop time of 74.5197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.700 hours/ns, 13.419 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.112 | 74.112 | 74.112 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058002 | 0.058002 | 0.058002 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.33136 | 0.33136 | 0.33136 | 0.0 | 0.44 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310732.0 ave 310732 max 310732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310732 Ave neighs/atom = 77.683000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.682563956477, Press = 0.701082591841393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13831.617 -13831.617 -13996.946 -13996.946 319.84005 319.84005 48145.181 48145.181 206.64487 206.64487 12000 -13834.351 -13834.351 -13997.876 -13997.876 316.35041 316.35041 48186.813 48186.813 -1078.5417 -1078.5417 Loop time of 72.1676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.047 hours/ns, 13.857 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.824 | 71.824 | 71.824 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037403 | 0.037403 | 0.037403 | 0.0 | 0.05 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.40 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310704.0 ave 310704 max 310704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310704 Ave neighs/atom = 77.676000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.75243701997, Press = -6.04847593329303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13834.351 -13834.351 -13997.876 -13997.876 316.35041 316.35041 48186.813 48186.813 -1078.5417 -1078.5417 13000 -13831.54 -13831.54 -13993.811 -13993.811 313.92352 313.92352 48111.077 48111.077 1496.5249 1496.5249 Loop time of 74.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.586 hours/ns, 13.493 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.733 | 73.733 | 73.733 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081184 | 0.081184 | 0.081184 | 0.0 | 0.11 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.27383 | 0.27383 | 0.27383 | 0.0 | 0.37 Other | | 0.02229 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310622.0 ave 310622 max 310622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310622 Ave neighs/atom = 77.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.625028104729, Press = -3.33530856152258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13831.54 -13831.54 -13993.811 -13993.811 313.92352 313.92352 48111.077 48111.077 1496.5249 1496.5249 14000 -13837.125 -13837.125 -13997.114 -13997.114 309.50834 309.50834 48187.457 48187.457 -1061.4295 -1061.4295 Loop time of 70.566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.602 hours/ns, 14.171 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.224 | 70.224 | 70.224 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058216 | 0.058216 | 0.058216 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.26561 | 0.26561 | 0.26561 | 0.0 | 0.38 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310638.0 ave 310638 max 310638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310638 Ave neighs/atom = 77.659500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.5587524128, Press = 2.71614979876471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13837.125 -13837.125 -13997.114 -13997.114 309.50834 309.50834 48187.457 48187.457 -1061.4295 -1061.4295 15000 -13828.7 -13828.7 -13990.859 -13990.859 313.70758 313.70758 48172.077 48172.077 -28.352219 -28.352219 Loop time of 71.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.206 ns/day, 19.908 hours/ns, 13.953 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.276 | 71.276 | 71.276 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.15 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.26908 | 0.26908 | 0.26908 | 0.0 | 0.38 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310664.0 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.616052242789, Press = -10.2834020166023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13828.7 -13828.7 -13990.859 -13990.859 313.70758 313.70758 48172.077 48172.077 -28.352219 -28.352219 16000 -13835.207 -13835.207 -13997.769 -13997.769 314.48636 314.48636 48118.391 48118.391 824.46009 824.46009 Loop time of 68.6313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.064 hours/ns, 14.571 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.346 | 68.346 | 68.346 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037808 | 0.037808 | 0.037808 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18934 | 0.18934 | 0.18934 | 0.0 | 0.28 Other | | 0.05796 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310522.0 ave 310522 max 310522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310522 Ave neighs/atom = 77.630500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.662555492536, Press = 0.432221166769605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13835.207 -13835.207 -13997.769 -13997.769 314.48636 314.48636 48118.391 48118.391 824.46009 824.46009 17000 -13829.995 -13829.995 -13991.837 -13991.837 313.09544 313.09544 48211.385 48211.385 -1181.3355 -1181.3355 Loop time of 72.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.182 hours/ns, 13.764 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.259 | 72.259 | 72.259 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057936 | 0.057936 | 0.057936 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.32077 | 0.32077 | 0.32077 | 0.0 | 0.44 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310688.0 ave 310688 max 310688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310688 Ave neighs/atom = 77.672000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.79700992826, Press = -3.50664787616745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13829.995 -13829.995 -13991.837 -13991.837 313.09544 313.09544 48211.385 48211.385 -1181.3355 -1181.3355 18000 -13833.778 -13833.778 -13996.298 -13996.298 314.40557 314.40557 48120.554 48120.554 911.83952 911.83952 Loop time of 72.2863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.080 hours/ns, 13.834 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.939 | 71.939 | 71.939 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077699 | 0.077699 | 0.077699 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25145 | 0.25145 | 0.25145 | 0.0 | 0.35 Other | | 0.01821 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310388.0 ave 310388 max 310388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310388 Ave neighs/atom = 77.597000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.808654015896, Press = -3.45125216672355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13833.778 -13833.778 -13996.298 -13996.298 314.40557 314.40557 48120.554 48120.554 911.83952 911.83952 19000 -13837.561 -13837.561 -13995.106 -13995.106 304.78041 304.78041 48167.279 48167.279 -333.75592 -333.75592 Loop time of 70.4813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.578 hours/ns, 14.188 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.142 | 70.142 | 70.142 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 0.08 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.24217 | 0.24217 | 0.24217 | 0.0 | 0.34 Other | | 0.03843 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310586.0 ave 310586 max 310586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310586 Ave neighs/atom = 77.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.7944362767, Press = 1.51702605198018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13837.561 -13837.561 -13995.106 -13995.106 304.78041 304.78041 48167.279 48167.279 -333.75592 -333.75592 20000 -13836.692 -13836.692 -13996.394 -13996.394 308.95561 308.95561 48163.26 48163.26 -309.9801 -309.9801 Loop time of 67.5733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.770 hours/ns, 14.799 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.243 | 67.243 | 67.243 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049856 | 0.049856 | 0.049856 | 0.0 | 0.07 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.24245 | 0.24245 | 0.24245 | 0.0 | 0.36 Other | | 0.03823 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310706.0 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.676500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.713011146153, Press = -5.98129011553955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13836.692 -13836.692 -13996.394 -13996.394 308.95561 308.95561 48163.26 48163.26 -309.9801 -309.9801 21000 -13835.633 -13835.633 -13997.51 -13997.51 313.1606 313.1606 48123.008 48123.008 715.41122 715.41122 Loop time of 68.3292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.980 hours/ns, 14.635 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.975 | 67.975 | 67.975 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076092 | 0.076092 | 0.076092 | 0.0 | 0.11 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.26037 | 0.26037 | 0.26037 | 0.0 | 0.38 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310670.0 ave 310670 max 310670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310670 Ave neighs/atom = 77.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.570425490222, Press = -0.809632529129414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13835.633 -13835.633 -13997.51 -13997.51 313.1606 313.1606 48123.008 48123.008 715.41122 715.41122 22000 -13836.855 -13836.855 -13997.544 -13997.544 310.86311 310.86311 48173.915 48173.915 -659.36385 -659.36385 Loop time of 75.1491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.875 hours/ns, 13.307 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.714 | 74.714 | 74.714 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058 | 0.058 | 0.058 | 0.0 | 0.08 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.35812 | 0.35812 | 0.35812 | 0.0 | 0.48 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310730.0 ave 310730 max 310730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310730 Ave neighs/atom = 77.682500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.556560329441, Press = -1.3539942745151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.855 -13836.855 -13997.544 -13997.544 310.86311 310.86311 48173.915 48173.915 -659.36385 -659.36385 23000 -13833.48 -13833.48 -13996.169 -13996.169 314.73301 314.73301 48150.185 48150.185 159.14291 159.14291 Loop time of 71.9405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.983 hours/ns, 13.900 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.613 | 71.613 | 71.613 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037784 | 0.037784 | 0.037784 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.23099 | 0.23099 | 0.23099 | 0.0 | 0.32 Other | | 0.05817 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310730.0 ave 310730 max 310730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310730 Ave neighs/atom = 77.682500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.474787532155, Press = -2.67097292768606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13833.48 -13833.48 -13996.169 -13996.169 314.73301 314.73301 48150.185 48150.185 159.14291 159.14291 24000 -13831.418 -13831.418 -13995.185 -13995.185 316.81765 316.81765 48148.329 48148.329 347.01055 347.01055 Loop time of 69.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.863 | 68.863 | 68.863 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037677 | 0.037677 | 0.037677 | 0.0 | 0.05 Output | 5.67e-05 | 5.67e-05 | 5.67e-05 | 0.0 | 0.00 Modify | 0.22231 | 0.22231 | 0.22231 | 0.0 | 0.32 Other | | 0.01815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310704.0 ave 310704 max 310704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310704 Ave neighs/atom = 77.676000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.365178236668, Press = 1.07533625290228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13831.418 -13831.418 -13995.185 -13995.185 316.81765 316.81765 48148.329 48148.329 347.01055 347.01055 25000 -13835.551 -13835.551 -13997.162 -13997.162 312.64626 312.64626 48231.23 48231.23 -2397.6783 -2397.6783 Loop time of 67.5966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.777 hours/ns, 14.794 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.243 | 67.243 | 67.243 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.06 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.29653 | 0.29653 | 0.29653 | 0.0 | 0.44 Other | | 0.01803 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310694.0 ave 310694 max 310694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310694 Ave neighs/atom = 77.673500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.392512908078, Press = -3.76779977660821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13835.551 -13835.551 -13997.162 -13997.162 312.64626 312.64626 48231.23 48231.23 -2397.6783 -2397.6783 26000 -13832.013 -13832.013 -13996.882 -13996.882 318.95016 318.95016 48094.034 48094.034 1653.8296 1653.8296 Loop time of 64.8116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 18.003 hours/ns, 15.429 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.575 | 64.575 | 64.575 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03788 | 0.03788 | 0.03788 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16027 | 0.16027 | 0.16027 | 0.0 | 0.25 Other | | 0.03826 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310656.0 ave 310656 max 310656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310656 Ave neighs/atom = 77.664000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.479454730361, Press = -1.26018662972587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13832.013 -13832.013 -13996.882 -13996.882 318.95016 318.95016 48094.034 48094.034 1653.8296 1653.8296 27000 -13838.84 -13838.84 -13996.931 -13996.931 305.83789 305.83789 48152.331 48152.331 -190.48887 -190.48887 Loop time of 66.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.499 hours/ns, 15.016 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.269 | 66.269 | 66.269 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07789 | 0.07789 | 0.07789 | 0.0 | 0.12 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2114 | 0.2114 | 0.2114 | 0.0 | 0.32 Other | | 0.03815 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310722.0 ave 310722 max 310722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310722 Ave neighs/atom = 77.680500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.464487976697, Press = -0.265167396917894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13838.84 -13838.84 -13996.931 -13996.931 305.83789 305.83789 48152.331 48152.331 -190.48887 -190.48887 28000 -13832.977 -13832.977 -13994.049 -13994.049 311.60488 311.60488 48166.915 48166.915 -249.34397 -249.34397 Loop time of 68.0749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.910 hours/ns, 14.690 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.763 | 67.763 | 67.763 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068083 | 0.068083 | 0.068083 | 0.0 | 0.10 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.22546 | 0.22546 | 0.22546 | 0.0 | 0.33 Other | | 0.0182 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310524.0 ave 310524 max 310524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310524 Ave neighs/atom = 77.631000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.425995926451, Press = -2.0254376205069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13832.977 -13832.977 -13994.049 -13994.049 311.60488 311.60488 48166.915 48166.915 -249.34397 -249.34397 29000 -13838.344 -13838.344 -14000.274 -14000.274 313.26495 313.26495 48091.179 48091.179 1422.8717 1422.8717 Loop time of 67.0691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.630 hours/ns, 14.910 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.751 | 66.751 | 66.751 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059944 | 0.059944 | 0.059944 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24017 | 0.24017 | 0.24017 | 0.0 | 0.36 Other | | 0.01817 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310626.0 ave 310626 max 310626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310626 Ave neighs/atom = 77.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.389360746317, Press = -1.03036940215641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13838.344 -13838.344 -14000.274 -14000.274 313.26495 313.26495 48091.179 48091.179 1422.8717 1422.8717 30000 -13831.687 -13831.687 -13991.669 -13991.669 309.49656 309.49656 48225.655 48225.655 -1697.7348 -1697.7348 Loop time of 69.3404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.261 hours/ns, 14.422 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.985 | 68.985 | 68.985 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057929 | 0.057929 | 0.057929 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.27948 | 0.27948 | 0.27948 | 0.0 | 0.40 Other | | 0.0182 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310894.0 ave 310894 max 310894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310894 Ave neighs/atom = 77.723500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.372741755316, Press = 1.12884063395405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13831.687 -13831.687 -13991.669 -13991.669 309.49656 309.49656 48225.655 48225.655 -1697.7348 -1697.7348 31000 -13833.542 -13833.542 -13994.769 -13994.769 311.90612 311.90612 48161.562 48161.562 -71.530237 -71.530237 Loop time of 63.001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.500 hours/ns, 15.873 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.646 | 62.646 | 62.646 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057772 | 0.057772 | 0.057772 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.23942 | 0.23942 | 0.23942 | 0.0 | 0.38 Other | | 0.05813 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310534.0 ave 310534 max 310534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310534 Ave neighs/atom = 77.633500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.412031755398, Press = -3.14383710783884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13833.542 -13833.542 -13994.769 -13994.769 311.90612 311.90612 48161.562 48161.562 -71.530237 -71.530237 32000 -13831.546 -13831.546 -13996.118 -13996.118 318.37619 318.37619 48139.397 48139.397 452.68096 452.68096 Loop time of 65.6401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.233 hours/ns, 15.235 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.305 | 65.305 | 65.305 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098006 | 0.098006 | 0.098006 | 0.0 | 0.15 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.17909 | 0.17909 | 0.17909 | 0.0 | 0.27 Other | | 0.05795 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310624.0 ave 310624 max 310624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310624 Ave neighs/atom = 77.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.396244114699, Press = -0.262073092533607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13831.546 -13831.546 -13996.118 -13996.118 318.37619 318.37619 48139.397 48139.397 452.68096 452.68096 33000 -13836.352 -13836.352 -13998.332 -13998.332 313.36046 313.36046 48181.255 48181.255 -1038.1725 -1038.1725 Loop time of 66.8281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.563 hours/ns, 14.964 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.592 | 66.592 | 66.592 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038005 | 0.038005 | 0.038005 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17947 | 0.17947 | 0.17947 | 0.0 | 0.27 Other | | 0.01808 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310644.0 ave 310644 max 310644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310644 Ave neighs/atom = 77.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.335719910664, Press = -0.904168327719832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13836.352 -13836.352 -13998.332 -13998.332 313.36046 313.36046 48181.255 48181.255 -1038.1725 -1038.1725 34000 -13839.427 -13839.427 -13999.395 -13999.395 309.46942 309.46942 48109.127 48109.127 975.21456 975.21456 Loop time of 65.2458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.124 hours/ns, 15.327 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.909 | 64.909 | 64.909 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057891 | 0.057891 | 0.057891 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.26069 | 0.26069 | 0.26069 | 0.0 | 0.40 Other | | 0.01823 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310708.0 ave 310708 max 310708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310708 Ave neighs/atom = 77.677000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.340392925165, Press = -1.65720894489465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13839.427 -13839.427 -13999.395 -13999.395 309.46942 309.46942 48109.127 48109.127 975.21456 975.21456 35000 -13833.121 -13833.121 -13996.117 -13996.117 315.3262 315.3262 48168.002 48168.002 -487.73419 -487.73419 Loop time of 64.3855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.885 hours/ns, 15.531 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.058 | 64.058 | 64.058 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 0.06 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.27098 | 0.27098 | 0.27098 | 0.0 | 0.42 Other | | 0.01822 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310954.0 ave 310954 max 310954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310954 Ave neighs/atom = 77.738500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.288448944344, Press = 2.88878381597669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13833.121 -13833.121 -13996.117 -13996.117 315.3262 315.3262 48168.002 48168.002 -487.73419 -487.73419 36000 -13843.385 -13843.385 -13996.551 -13996.551 296.30946 296.30946 48182.999 48182.999 -1023.0935 -1023.0935 Loop time of 67.2192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.672 hours/ns, 14.877 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.893 | 66.893 | 66.893 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0574 | 0.0574 | 0.0574 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 0.33 Other | | 0.04568 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310670.0 ave 310670 max 310670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310670 Ave neighs/atom = 77.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240586847359, Press = -2.72811717318519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13843.385 -13843.385 -13996.551 -13996.551 296.30946 296.30946 48182.999 48182.999 -1023.0935 -1023.0935 37000 -13831.145 -13831.145 -13995.674 -13995.674 318.29292 318.29292 48120.611 48120.611 1055.874 1055.874 Loop time of 61.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.141 hours/ns, 16.205 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.391 | 61.391 | 61.391 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038196 | 0.038196 | 0.038196 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.26135 | 0.26135 | 0.26135 | 0.0 | 0.42 Other | | 0.01821 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310696.0 ave 310696 max 310696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310696 Ave neighs/atom = 77.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.19208140245, Press = -0.741847508706979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13831.145 -13831.145 -13995.674 -13995.674 318.29292 318.29292 48120.611 48120.611 1055.874 1055.874 38000 -13835.455 -13835.455 -13998.302 -13998.302 315.03832 315.03832 48173.067 48173.067 -775.59811 -775.59811 Loop time of 66.919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.589 hours/ns, 14.943 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.574 | 66.574 | 66.574 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0377 | 0.0377 | 0.0377 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.28945 | 0.28945 | 0.28945 | 0.0 | 0.43 Other | | 0.01802 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310716.0 ave 310716 max 310716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310716 Ave neighs/atom = 77.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.169125811695, Press = -0.478154384481925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13835.455 -13835.455 -13998.302 -13998.302 315.03832 315.03832 48173.067 48173.067 -775.59811 -775.59811 39000 -13838.16 -13838.16 -13997.709 -13997.709 308.65966 308.65966 48129.564 48129.564 566.24928 566.24928 Loop time of 70.3251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.535 hours/ns, 14.220 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.008 | 70.008 | 70.008 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038755 | 0.038755 | 0.038755 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.26026 | 0.26026 | 0.26026 | 0.0 | 0.37 Other | | 0.01827 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310668.0 ave 310668 max 310668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310668 Ave neighs/atom = 77.667000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.16159260824, Press = -1.40512567857122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13838.16 -13838.16 -13997.709 -13997.709 308.65966 308.65966 48129.564 48129.564 566.24928 566.24928 40000 -13834.654 -13834.654 -13999.079 -13999.079 318.09156 318.09156 48126.941 48126.941 476.62521 476.62521 Loop time of 64.7497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.986 hours/ns, 15.444 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.408 | 64.408 | 64.408 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082192 | 0.082192 | 0.082192 | 0.0 | 0.13 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.24081 | 0.24081 | 0.24081 | 0.0 | 0.37 Other | | 0.01817 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310950.0 ave 310950 max 310950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310950 Ave neighs/atom = 77.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.168713498722, Press = 1.32451947733962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13834.654 -13834.654 -13999.079 -13999.079 318.09156 318.09156 48126.941 48126.941 476.62521 476.62521 41000 -13827.568 -13827.568 -13990.275 -13990.275 314.76838 314.76838 48235.152 48235.152 -1813.534 -1813.534 Loop time of 67.1777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.660 hours/ns, 14.886 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.813 | 66.813 | 66.813 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057515 | 0.057515 | 0.057515 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.22892 | 0.22892 | 0.22892 | 0.0 | 0.34 Other | | 0.07823 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310818.0 ave 310818 max 310818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310818 Ave neighs/atom = 77.704500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.187263290027, Press = -1.85966469053144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13827.568 -13827.568 -13990.275 -13990.275 314.76838 314.76838 48235.152 48235.152 -1813.534 -1813.534 42000 -13836.57 -13836.57 -13997.932 -13997.932 312.16394 312.16394 48110.113 48110.113 1184.0343 1184.0343 Loop time of 68.1894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.942 hours/ns, 14.665 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.853 | 67.853 | 67.853 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08052 | 0.08052 | 0.08052 | 0.0 | 0.12 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.23775 | 0.23775 | 0.23775 | 0.0 | 0.35 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310416.0 ave 310416 max 310416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310416 Ave neighs/atom = 77.604000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240471579862, Press = -0.784796843538432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13836.57 -13836.57 -13997.932 -13997.932 312.16394 312.16394 48110.113 48110.113 1184.0343 1184.0343 43000 -13833.944 -13833.944 -13998.031 -13998.031 317.43765 317.43765 48174.052 48174.052 -701.17005 -701.17005 Loop time of 64.9853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.051 hours/ns, 15.388 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.679 | 64.679 | 64.679 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057927 | 0.057927 | 0.057927 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.23003 | 0.23003 | 0.23003 | 0.0 | 0.35 Other | | 0.01782 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310774.0 ave 310774 max 310774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310774 Ave neighs/atom = 77.693500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242838930389, Press = -0.2503624796849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13833.944 -13833.944 -13998.031 -13998.031 317.43765 317.43765 48174.052 48174.052 -701.17005 -701.17005 44000 -13833.083 -13833.083 -13992.692 -13992.692 308.77502 308.77502 48156.979 48156.979 263.36144 263.36144 Loop time of 69.3273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.258 hours/ns, 14.424 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.971 | 68.971 | 68.971 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077315 | 0.077315 | 0.077315 | 0.0 | 0.11 Output | 5.71e-05 | 5.71e-05 | 5.71e-05 | 0.0 | 0.00 Modify | 0.24078 | 0.24078 | 0.24078 | 0.0 | 0.35 Other | | 0.03794 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310764.0 ave 310764 max 310764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310764 Ave neighs/atom = 77.691000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197462701152, Press = -0.931468688243429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13833.083 -13833.083 -13992.692 -13992.692 308.77502 308.77502 48156.979 48156.979 263.36144 263.36144 45000 -13831.83 -13831.83 -13994.99 -13994.99 315.6443 315.6443 48127.203 48127.203 891.8517 891.8517 Loop time of 66.8803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.578 hours/ns, 14.952 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.509 | 66.509 | 66.509 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07785 | 0.07785 | 0.07785 | 0.0 | 0.12 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.27523 | 0.27523 | 0.27523 | 0.0 | 0.41 Other | | 0.01786 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310668.0 ave 310668 max 310668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310668 Ave neighs/atom = 77.667000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 48155.0051798337 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0