# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650763273239*${_u_distance} variable latticeconst_converted equal 4.044650763273239*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465076327324 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_000 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 66167.2499448559 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*1*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2499448559*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2499448559 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -13278.129 -13278.129 -13440 -13440 313.15 313.15 66167.25 66167.25 2613.0383 2613.0383 1000 -13097.991 -13097.991 -13268.486 -13268.486 329.83489 329.83489 67538.025 67538.025 -687.97591 -687.97591 Loop time of 92.9037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.807 hours/ns, 10.764 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.598 | 92.598 | 92.598 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059156 | 0.059156 | 0.059156 | 0.0 | 0.06 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.22784 | 0.22784 | 0.22784 | 0.0 | 0.25 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13097.991 -13097.991 -13268.486 -13268.486 329.83489 329.83489 67538.025 67538.025 -687.97591 -687.97591 2000 -13115.993 -13115.993 -13275.38 -13275.38 308.34333 308.34333 67450.673 67450.673 -366.4911 -366.4911 Loop time of 94.5272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.258 hours/ns, 10.579 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.259 | 94.259 | 94.259 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053024 | 0.053024 | 0.053024 | 0.0 | 0.06 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.19655 | 0.19655 | 0.19655 | 0.0 | 0.21 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279992.0 ave 279992 max 279992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279992 Ave neighs/atom = 69.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13115.993 -13115.993 -13275.38 -13275.38 308.34333 308.34333 67450.673 67450.673 -366.4911 -366.4911 3000 -13103.76 -13103.76 -13261.858 -13261.858 305.8528 305.8528 67429.905 67429.905 753.216 753.216 Loop time of 99.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.752 hours/ns, 10.009 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.65 | 99.65 | 99.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.19848 | 0.19848 | 0.19848 | 0.0 | 0.20 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281168.0 ave 281168 max 281168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281168 Ave neighs/atom = 70.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13103.76 -13103.76 -13261.858 -13261.858 305.8528 305.8528 67429.905 67429.905 753.216 753.216 4000 -13113.015 -13113.015 -13271.106 -13271.106 305.83726 305.83726 67428.263 67428.263 98.606158 98.606158 Loop time of 95.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.389 hours/ns, 10.526 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.695 | 94.695 | 94.695 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.04 Output | 5.1e-05 | 5.1e-05 | 5.1e-05 | 0.0 | 0.00 Modify | 0.25029 | 0.25029 | 0.25029 | 0.0 | 0.26 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280364.0 ave 280364 max 280364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280364 Ave neighs/atom = 70.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13113.015 -13113.015 -13271.106 -13271.106 305.83726 305.83726 67428.263 67428.263 98.606158 98.606158 5000 -13107.959 -13107.959 -13267.672 -13267.672 308.97666 308.97666 67512.262 67512.262 -544.36757 -544.36757 Loop time of 94.4444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.235 hours/ns, 10.588 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.119 | 94.119 | 94.119 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038881 | 0.038881 | 0.038881 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26794 | 0.26794 | 0.26794 | 0.0 | 0.28 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281108.0 ave 281108 max 281108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281108 Ave neighs/atom = 70.277000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.1696228548, Press = -181.816713507126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13107.959 -13107.959 -13267.672 -13267.672 308.97666 308.97666 67512.262 67512.262 -544.36757 -544.36757 6000 -13108.826 -13108.826 -13270.875 -13270.875 313.4946 313.4946 67452.395 67452.395 -53.123463 -53.123463 Loop time of 92.4845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.690 hours/ns, 10.813 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.195 | 92.195 | 92.195 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038569 | 0.038569 | 0.038569 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.23287 | 0.23287 | 0.23287 | 0.0 | 0.25 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280006.0 ave 280006 max 280006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280006 Ave neighs/atom = 70.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.763211016018, Press = 31.4368864899177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13108.826 -13108.826 -13270.875 -13270.875 313.4946 313.4946 67452.395 67452.395 -53.123463 -53.123463 7000 -13109.949 -13109.949 -13273.083 -13273.083 315.59343 315.59343 67301.572 67301.572 1527.049 1527.049 Loop time of 95.8898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.636 hours/ns, 10.429 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.528 | 95.528 | 95.528 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098547 | 0.098547 | 0.098547 | 0.0 | 0.10 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20463 | 0.20463 | 0.20463 | 0.0 | 0.21 Other | | 0.05847 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280940.0 ave 280940 max 280940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280940 Ave neighs/atom = 70.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180494392722, Press = -9.8931607436223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13109.949 -13109.949 -13273.083 -13273.083 315.59343 315.59343 67301.572 67301.572 1527.049 1527.049 8000 -13108.831 -13108.831 -13270.897 -13270.897 313.52766 313.52766 67489.367 67489.367 -524.51015 -524.51015 Loop time of 99.3675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.602 hours/ns, 10.064 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.087 | 99.087 | 99.087 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038945 | 0.038945 | 0.038945 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.22297 | 0.22297 | 0.22297 | 0.0 | 0.22 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282348.0 ave 282348 max 282348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282348 Ave neighs/atom = 70.587000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849929998267, Press = -10.4067097606396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13108.831 -13108.831 -13270.897 -13270.897 313.52766 313.52766 67489.367 67489.367 -524.51015 -524.51015 9000 -13112.398 -13112.398 -13275.573 -13275.573 315.67285 315.67285 67477.542 67477.542 -654.80348 -654.80348 Loop time of 96.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.735 hours/ns, 10.390 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.958 | 95.958 | 95.958 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060707 | 0.060707 | 0.060707 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.2069 | 0.2069 | 0.2069 | 0.0 | 0.21 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280292.0 ave 280292 max 280292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280292 Ave neighs/atom = 70.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.652593271321, Press = 0.961911702121626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13112.398 -13112.398 -13275.573 -13275.573 315.67285 315.67285 67477.542 67477.542 -654.80348 -654.80348 10000 -13111.653 -13111.653 -13272.55 -13272.55 311.26628 311.26628 67427.406 67427.406 11.651868 11.651868 Loop time of 94.1383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.150 hours/ns, 10.623 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.882 | 93.882 | 93.882 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069889 | 0.069889 | 0.069889 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.18 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280790.0 ave 280790 max 280790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280790 Ave neighs/atom = 70.197500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.240850587467, Press = -0.204497419868678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13111.653 -13111.653 -13272.55 -13272.55 311.26628 311.26628 67427.406 67427.406 11.651868 11.651868 11000 -13107.158 -13107.158 -13272.19 -13272.19 319.26724 319.26724 67425.777 67425.777 187.51138 187.51138 Loop time of 96.3548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.765 hours/ns, 10.378 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.057 | 96.057 | 96.057 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038499 | 0.038499 | 0.038499 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24118 | 0.24118 | 0.24118 | 0.0 | 0.25 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281074.0 ave 281074 max 281074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281074 Ave neighs/atom = 70.268500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.467190846608, Press = -2.3080401765673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13107.158 -13107.158 -13272.19 -13272.19 319.26724 319.26724 67425.777 67425.777 187.51138 187.51138 12000 -13105.087 -13105.087 -13268.739 -13268.739 316.59472 316.59472 67486.586 67486.586 -274.78128 -274.78128 Loop time of 86.7224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.090 hours/ns, 11.531 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.481 | 86.481 | 86.481 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05952 | 0.05952 | 0.05952 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.19 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281244.0 ave 281244 max 281244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281244 Ave neighs/atom = 70.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.58836747403, Press = -6.05839560351329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13105.087 -13105.087 -13268.739 -13268.739 316.59472 316.59472 67486.586 67486.586 -274.78128 -274.78128 13000 -13113.971 -13113.971 -13273.924 -13273.924 309.44 309.44 67538.939 67538.939 -1308.3928 -1308.3928 Loop time of 88.2612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.517 hours/ns, 11.330 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.979 | 87.979 | 87.979 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038844 | 0.038844 | 0.038844 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22385 | 0.22385 | 0.22385 | 0.0 | 0.25 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280668.0 ave 280668 max 280668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280668 Ave neighs/atom = 70.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.815194399342, Press = 2.4943638305607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13113.971 -13113.971 -13273.924 -13273.924 309.44 309.44 67538.939 67538.939 -1308.3928 -1308.3928 14000 -13106.428 -13106.428 -13272.066 -13272.066 320.43819 320.43819 67379.407 67379.407 691.75831 691.75831 Loop time of 86.6622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.073 hours/ns, 11.539 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.382 | 86.382 | 86.382 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 0.04 Output | 5.14e-05 | 5.14e-05 | 5.14e-05 | 0.0 | 0.00 Modify | 0.22302 | 0.22302 | 0.22302 | 0.0 | 0.26 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280316.0 ave 280316 max 280316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280316 Ave neighs/atom = 70.079000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.72565933967, Press = 1.63823371927563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13106.428 -13106.428 -13272.066 -13272.066 320.43819 320.43819 67379.407 67379.407 691.75831 691.75831 15000 -13110.396 -13110.396 -13273.841 -13273.841 316.19651 316.19651 67437.589 67437.589 -112.98698 -112.98698 Loop time of 82.478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.911 hours/ns, 12.124 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.194 | 82.194 | 82.194 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038414 | 0.038414 | 0.038414 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.22774 | 0.22774 | 0.22774 | 0.0 | 0.28 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281354.0 ave 281354 max 281354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281354 Ave neighs/atom = 70.338500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.598892406681, Press = -3.42447587777449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13110.396 -13110.396 -13273.841 -13273.841 316.19651 316.19651 67437.589 67437.589 -112.98698 -112.98698 16000 -13105.242 -13105.242 -13267.781 -13267.781 314.44278 314.44278 67553.967 67553.967 -976.83205 -976.83205 Loop time of 84.5904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.497 hours/ns, 11.822 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.345 | 84.345 | 84.345 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058841 | 0.058841 | 0.058841 | 0.0 | 0.07 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.16836 | 0.16836 | 0.16836 | 0.0 | 0.20 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281052.0 ave 281052 max 281052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281052 Ave neighs/atom = 70.263000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.625369390801, Press = -0.911787530673382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13105.242 -13105.242 -13267.781 -13267.781 314.44278 314.44278 67553.967 67553.967 -976.83205 -976.83205 17000 -13111.826 -13111.826 -13270.378 -13270.378 306.72916 306.72916 67437.411 67437.411 81.750539 81.750539 Loop time of 80.4005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.333 hours/ns, 12.438 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.131 | 80.131 | 80.131 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061196 | 0.061196 | 0.061196 | 0.0 | 0.08 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.18981 | 0.18981 | 0.18981 | 0.0 | 0.24 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279754.0 ave 279754 max 279754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279754 Ave neighs/atom = 69.938500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.577787536929, Press = 3.14442483557004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13111.826 -13111.826 -13270.378 -13270.378 306.72916 306.72916 67437.411 67437.411 81.750539 81.750539 18000 -13106.865 -13106.865 -13271.432 -13271.432 318.36743 318.36743 67366.513 67366.513 928.28409 928.28409 Loop time of 83.4595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.183 hours/ns, 11.982 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.204 | 83.204 | 83.204 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038891 | 0.038891 | 0.038891 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.19798 | 0.19798 | 0.19798 | 0.0 | 0.24 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280978.0 ave 280978 max 280978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280978 Ave neighs/atom = 70.244500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.500156532507, Press = -1.20682601248322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13106.865 -13106.865 -13271.432 -13271.432 318.36743 318.36743 67366.513 67366.513 928.28409 928.28409 19000 -13113.182 -13113.182 -13274.231 -13274.231 311.56049 311.56049 67475.911 67475.911 -618.33416 -618.33416 Loop time of 81.4767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.632 hours/ns, 12.273 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.244 | 81.244 | 81.244 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.17541 | 0.17541 | 0.17541 | 0.0 | 0.22 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281434.0 ave 281434 max 281434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281434 Ave neighs/atom = 70.358500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.510754193725, Press = -2.64448148197396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13113.182 -13113.182 -13274.231 -13274.231 311.56049 311.56049 67475.911 67475.911 -618.33416 -618.33416 20000 -13105.65 -13105.65 -13270.216 -13270.216 318.36348 318.36348 67512.97 67512.97 -620.95641 -620.95641 Loop time of 79.6872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.446 | 79.446 | 79.446 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058863 | 0.058863 | 0.058863 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16334 | 0.16334 | 0.16334 | 0.0 | 0.20 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280840.0 ave 280840 max 280840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280840 Ave neighs/atom = 70.210000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.471163212961, Press = 0.487351900697503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13105.65 -13105.65 -13270.216 -13270.216 318.36348 318.36348 67512.97 67512.97 -620.95641 -620.95641 21000 -13112.296 -13112.296 -13271.104 -13271.104 307.22504 307.22504 67400.14 67400.14 431.47677 431.47677 Loop time of 83.301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.139 hours/ns, 12.005 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.018 | 83.018 | 83.018 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058822 | 0.058822 | 0.058822 | 0.0 | 0.07 Output | 6.44e-05 | 6.44e-05 | 6.44e-05 | 0.0 | 0.00 Modify | 0.20555 | 0.20555 | 0.20555 | 0.0 | 0.25 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280368.0 ave 280368 max 280368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280368 Ave neighs/atom = 70.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.479577716357, Press = 0.592609921894043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13112.296 -13112.296 -13271.104 -13271.104 307.22504 307.22504 67400.14 67400.14 431.47677 431.47677 22000 -13110.606 -13110.606 -13273.689 -13273.689 315.4954 315.4954 67396.624 67396.624 436.68205 436.68205 Loop time of 80.5324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.370 hours/ns, 12.417 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.293 | 80.293 | 80.293 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038149 | 0.038149 | 0.038149 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18327 | 0.18327 | 0.18327 | 0.0 | 0.23 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281356.0 ave 281356 max 281356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281356 Ave neighs/atom = 70.339000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.604979456596, Press = -1.65493725235632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13110.606 -13110.606 -13273.689 -13273.689 315.4954 315.4954 67396.624 67396.624 436.68205 436.68205 23000 -13104.442 -13104.442 -13267.309 -13267.309 315.07678 315.07678 67610.173 67610.173 -1582.3473 -1582.3473 Loop time of 79.1323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.981 hours/ns, 12.637 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.851 | 78.851 | 78.851 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058936 | 0.058936 | 0.058936 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20417 | 0.20417 | 0.20417 | 0.0 | 0.26 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281418.0 ave 281418 max 281418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281418 Ave neighs/atom = 70.354500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.739995400408, Press = -1.80365420139017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13104.442 -13104.442 -13267.309 -13267.309 315.07678 315.07678 67610.173 67610.173 -1582.3473 -1582.3473 24000 -13110.51 -13110.51 -13272.182 -13272.182 312.76479 312.76479 67426.701 67426.701 117.75319 117.75319 Loop time of 78.2703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.742 hours/ns, 12.776 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.011 | 78.011 | 78.011 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.20223 | 0.20223 | 0.20223 | 0.0 | 0.26 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279400.0 ave 279400 max 279400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279400 Ave neighs/atom = 69.850000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.827039736964, Press = 2.45921570631374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13110.51 -13110.51 -13272.182 -13272.182 312.76479 312.76479 67426.701 67426.701 117.75319 117.75319 25000 -13102.786 -13102.786 -13267.388 -13267.388 318.43345 318.43345 67409.262 67409.262 806.06398 806.06398 Loop time of 81.1165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.532 hours/ns, 12.328 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.845 | 80.845 | 80.845 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060663 | 0.060663 | 0.060663 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.19237 | 0.19237 | 0.19237 | 0.0 | 0.24 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281232.0 ave 281232 max 281232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281232 Ave neighs/atom = 70.308000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.906515113817, Press = -0.544422235650792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13102.786 -13102.786 -13267.388 -13267.388 318.43345 318.43345 67409.262 67409.262 806.06398 806.06398 26000 -13108.801 -13108.801 -13270.158 -13270.158 312.15583 312.15583 67472.077 67472.077 -249.42117 -249.42117 Loop time of 82.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.978 hours/ns, 12.089 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.5 | 82.5 | 82.5 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038876 | 0.038876 | 0.038876 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.20 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281144.0 ave 281144 max 281144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281144 Ave neighs/atom = 70.286000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938449261288, Press = -1.40028498123518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13108.801 -13108.801 -13270.158 -13270.158 312.15583 312.15583 67472.077 67472.077 -249.42117 -249.42117 27000 -13107.203 -13107.203 -13268.498 -13268.498 312.03625 312.03625 67514.681 67514.681 -615.12331 -615.12331 Loop time of 82.3393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.872 hours/ns, 12.145 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.12 | 82.12 | 82.12 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.20 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280532.0 ave 280532 max 280532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280532 Ave neighs/atom = 70.133000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939256333046, Press = 0.309547476316751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13107.203 -13107.203 -13268.498 -13268.498 312.03625 312.03625 67514.681 67514.681 -615.12331 -615.12331 28000 -13114.187 -13114.187 -13274.291 -13274.291 309.73133 309.73133 67355.727 67355.727 713.81965 713.81965 Loop time of 79.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.023 hours/ns, 12.613 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.004 | 79.004 | 79.004 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038528 | 0.038528 | 0.038528 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.20232 | 0.20232 | 0.20232 | 0.0 | 0.26 Other | | 0.03855 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280546.0 ave 280546 max 280546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280546 Ave neighs/atom = 70.136500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.848027454046, Press = 0.860685673812558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13114.187 -13114.187 -13274.291 -13274.291 309.73133 309.73133 67355.727 67355.727 713.81965 713.81965 29000 -13106.366 -13106.366 -13267.18 -13267.18 311.10489 311.10489 67367.13 67367.13 1141.8327 1141.8327 Loop time of 81.9643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.768 hours/ns, 12.200 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.632 | 81.632 | 81.632 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038577 | 0.038577 | 0.038577 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.26104 | 0.26104 | 0.26104 | 0.0 | 0.32 Other | | 0.03276 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281778.0 ave 281778 max 281778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281778 Ave neighs/atom = 70.444500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843542862824, Press = -2.82676879346454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13106.366 -13106.366 -13267.18 -13267.18 311.10489 311.10489 67367.13 67367.13 1141.8327 1141.8327 30000 -13106.638 -13106.638 -13271.313 -13271.313 318.57433 318.57433 67561.933 67561.933 -1244.1091 -1244.1091 Loop time of 80.3064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.307 hours/ns, 12.452 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.065 | 80.065 | 80.065 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039475 | 0.039475 | 0.039475 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.23 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281506.0 ave 281506 max 281506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281506 Ave neighs/atom = 70.376500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860763368431, Press = -0.548901220389402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13106.638 -13106.638 -13271.313 -13271.313 318.57433 318.57433 67561.933 67561.933 -1244.1091 -1244.1091 31000 -13105.243 -13105.243 -13269.132 -13269.132 317.05462 317.05462 67455.066 67455.066 60.971774 60.971774 Loop time of 80.2929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.304 hours/ns, 12.454 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.052 | 80.052 | 80.052 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.18379 | 0.18379 | 0.18379 | 0.0 | 0.23 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280006.0 ave 280006 max 280006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280006 Ave neighs/atom = 70.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.898223372658, Press = 0.539282205581527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13105.243 -13105.243 -13269.132 -13269.132 317.05462 317.05462 67455.066 67455.066 60.971774 60.971774 32000 -13112.235 -13112.235 -13272.781 -13272.781 310.58758 310.58758 67400.31 67400.31 415.9293 415.9293 Loop time of 82.8512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.014 hours/ns, 12.070 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.609 | 82.609 | 82.609 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038893 | 0.038893 | 0.038893 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18421 | 0.18421 | 0.18421 | 0.0 | 0.22 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280952.0 ave 280952 max 280952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280952 Ave neighs/atom = 70.238000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.888671247859, Press = -0.24235771847559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13112.235 -13112.235 -13272.781 -13272.781 310.58758 310.58758 67400.31 67400.31 415.9293 415.9293 33000 -13107.433 -13107.433 -13270.733 -13270.733 315.91471 315.91471 67487.701 67487.701 -398.44314 -398.44314 Loop time of 79.39 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.053 hours/ns, 12.596 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.149 | 79.149 | 79.149 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058829 | 0.058829 | 0.058829 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16355 | 0.16355 | 0.16355 | 0.0 | 0.21 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281578.0 ave 281578 max 281578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281578 Ave neighs/atom = 70.394500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.838348275958, Press = -0.706850250017823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13107.433 -13107.433 -13270.733 -13270.733 315.91471 315.91471 67487.701 67487.701 -398.44314 -398.44314 34000 -13108.878 -13108.878 -13269.785 -13269.785 311.28427 311.28427 67494.505 67494.505 -540.00103 -540.00103 Loop time of 82.2297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.842 hours/ns, 12.161 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.991 | 81.991 | 81.991 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.22 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280440.0 ave 280440 max 280440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280440 Ave neighs/atom = 70.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831053435089, Press = 0.788247537711035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13108.878 -13108.878 -13269.785 -13269.785 311.28427 311.28427 67494.505 67494.505 -540.00103 -540.00103 35000 -13113.451 -13113.451 -13274.428 -13274.428 311.4212 311.4212 67325.543 67325.543 1097.5117 1097.5117 Loop time of 81.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.678 hours/ns, 12.249 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.412 | 81.412 | 81.412 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038483 | 0.038483 | 0.038483 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.17211 | 0.17211 | 0.17211 | 0.0 | 0.21 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280306.0 ave 280306 max 280306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280306 Ave neighs/atom = 70.076500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.760863493495, Press = 0.358576971624559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13113.451 -13113.451 -13274.428 -13274.428 311.4212 311.4212 67325.543 67325.543 1097.5117 1097.5117 36000 -13108.73 -13108.73 -13271.085 -13271.085 314.08672 314.08672 67439.044 67439.044 23.773343 23.773343 Loop time of 83.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.260 hours/ns, 11.943 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.451 | 83.451 | 83.451 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03931 | 0.03931 | 0.03931 | 0.0 | 0.05 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.20377 | 0.20377 | 0.20377 | 0.0 | 0.24 Other | | 0.04019 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282064.0 ave 282064 max 282064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282064 Ave neighs/atom = 70.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.757478995273, Press = -1.3592085999736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13108.73 -13108.73 -13271.085 -13271.085 314.08672 314.08672 67439.044 67439.044 23.773343 23.773343 37000 -13110.055 -13110.055 -13271.213 -13271.213 311.77164 311.77164 67515.304 67515.304 -837.52483 -837.52483 Loop time of 79.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.196 hours/ns, 12.515 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.616 | 79.616 | 79.616 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058578 | 0.058578 | 0.058578 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.21325 | 0.21325 | 0.21325 | 0.0 | 0.27 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281002.0 ave 281002 max 281002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281002 Ave neighs/atom = 70.250500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.749546250527, Press = -0.174778175353466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13110.055 -13110.055 -13271.213 -13271.213 311.77164 311.77164 67515.304 67515.304 -837.52483 -837.52483 38000 -13114.663 -13114.663 -13272.961 -13272.961 306.23837 306.23837 67426.766 67426.766 9.4985099 9.4985099 Loop time of 80.5798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.383 hours/ns, 12.410 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.34 | 80.34 | 80.34 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038404 | 0.038404 | 0.038404 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.20 Other | | 0.03874 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280448.0 ave 280448 max 280448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280448 Ave neighs/atom = 70.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.738443556492, Press = -0.06611655174388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13114.663 -13114.663 -13272.961 -13272.961 306.23837 306.23837 67426.766 67426.766 9.4985099 9.4985099 39000 -13106.172 -13106.172 -13269.306 -13269.306 315.59404 315.59404 67462.301 67462.301 -90.525653 -90.525653 Loop time of 81.8142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.726 hours/ns, 12.223 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.573 | 81.573 | 81.573 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18326 | 0.18326 | 0.18326 | 0.0 | 0.22 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281186.0 ave 281186 max 281186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281186 Ave neighs/atom = 70.296500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708630198303, Press = -0.0787598370976694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13106.172 -13106.172 -13269.306 -13269.306 315.59404 315.59404 67462.301 67462.301 -90.525653 -90.525653 40000 -13102.459 -13102.459 -13266.115 -13266.115 316.60336 316.60336 67462.939 67462.939 138.22448 138.22448 Loop time of 79.2369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.010 hours/ns, 12.620 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.001 | 79.001 | 79.001 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038335 | 0.038335 | 0.038335 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.17917 | 0.17917 | 0.17917 | 0.0 | 0.23 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280844.0 ave 280844 max 280844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280844 Ave neighs/atom = 70.211000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.742971388418, Press = -0.441905429984727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13102.459 -13102.459 -13266.115 -13266.115 316.60336 316.60336 67462.939 67462.939 138.22448 138.22448 41000 -13107.859 -13107.859 -13268.842 -13268.842 311.43293 311.43293 67458.026 67458.026 -64.20224 -64.20224 Loop time of 84.2004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.389 hours/ns, 11.876 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.938 | 83.938 | 83.938 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03923 | 0.03923 | 0.03923 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18444 | 0.18444 | 0.18444 | 0.0 | 0.22 Other | | 0.03853 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280580.0 ave 280580 max 280580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280580 Ave neighs/atom = 70.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772462723913, Press = -0.139579646516342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13107.859 -13107.859 -13268.842 -13268.842 311.43293 311.43293 67458.026 67458.026 -64.20224 -64.20224 42000 -13113.161 -13113.161 -13272.496 -13272.496 308.24477 308.24477 67431.359 67431.359 -4.8493666 -4.8493666 Loop time of 78.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.906 hours/ns, 12.680 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.582 | 78.582 | 78.582 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0388 | 0.0388 | 0.0388 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.21382 | 0.21382 | 0.21382 | 0.0 | 0.27 Other | | 0.02772 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280756.0 ave 280756 max 280756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280756 Ave neighs/atom = 70.189000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.788214668026, Press = 0.144052433398611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13113.161 -13113.161 -13272.496 -13272.496 308.24477 308.24477 67431.359 67431.359 -4.8493666 -4.8493666 43000 -13107.683 -13107.683 -13266.989 -13266.989 308.18858 308.18858 67404.231 67404.231 738.70431 738.70431 Loop time of 75.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.873 hours/ns, 13.308 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.877 | 74.877 | 74.877 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060685 | 0.060685 | 0.060685 | 0.0 | 0.08 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.18421 | 0.18421 | 0.18421 | 0.0 | 0.25 Other | | 0.0188 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281220.0 ave 281220 max 281220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281220 Ave neighs/atom = 70.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.77227691077, Press = -0.111248955208247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13107.683 -13107.683 -13266.989 -13266.989 308.18858 308.18858 67404.231 67404.231 738.70431 738.70431 44000 -13110.966 -13110.966 -13272.981 -13272.981 313.42871 313.42871 67443.487 67443.487 -141.13091 -141.13091 Loop time of 73.1388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.316 hours/ns, 13.673 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.919 | 72.919 | 72.919 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.22 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280878.0 ave 280878 max 280878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280878 Ave neighs/atom = 70.219500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.72364593071, Press = -0.857617678394824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13110.966 -13110.966 -13272.981 -13272.981 313.42871 313.42871 67443.487 67443.487 -141.13091 -141.13091 45000 -13111.361 -13111.361 -13271.779 -13271.779 310.34039 310.34039 67551.736 67551.736 -1317.4232 -1317.4232 Loop time of 73.7277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.480 hours/ns, 13.563 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.507 | 73.507 | 73.507 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.22 Other | | 0.01851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281288.0 ave 281288 max 281288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281288 Ave neighs/atom = 70.322000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.726055863181, Press = -0.103450852888622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13111.361 -13111.361 -13271.779 -13271.779 310.34039 310.34039 67551.736 67551.736 -1317.4232 -1317.4232 46000 -13102.59 -13102.59 -13266.407 -13266.407 316.91632 316.91632 67411.716 67411.716 729.95746 729.95746 Loop time of 74.6277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.730 hours/ns, 13.400 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.385 | 74.385 | 74.385 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1854 | 0.1854 | 0.1854 | 0.0 | 0.25 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280072.0 ave 280072 max 280072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280072 Ave neighs/atom = 70.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76741153352, Press = 0.613445680041331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13102.59 -13102.59 -13266.407 -13266.407 316.91632 316.91632 67411.716 67411.716 729.95746 729.95746 47000 -13109.728 -13109.728 -13270.198 -13270.198 310.44033 310.44033 67374.812 67374.812 818.34396 818.34396 Loop time of 72.5639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.157 hours/ns, 13.781 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.342 | 72.342 | 72.342 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038889 | 0.038889 | 0.038889 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.23 Other | | 0.01848 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281192.0 ave 281192 max 281192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281192 Ave neighs/atom = 70.298000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.811615189255, Press = -0.681436009716495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13109.728 -13109.728 -13270.198 -13270.198 310.44033 310.44033 67374.812 67374.812 818.34396 818.34396 48000 -13107.215 -13107.215 -13268.997 -13268.997 312.97754 312.97754 67476.046 67476.046 -200.62754 -200.62754 Loop time of 72.8551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.238 hours/ns, 13.726 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.636 | 72.636 | 72.636 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.22 Other | | 0.01848 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281766.0 ave 281766 max 281766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281766 Ave neighs/atom = 70.441500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.826064133372, Press = -0.432148685136369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13107.215 -13107.215 -13268.997 -13268.997 312.97754 312.97754 67476.046 67476.046 -200.62754 -200.62754 49000 -13111.998 -13111.998 -13272.597 -13272.597 310.68927 310.68927 67447.156 67447.156 -190.10773 -190.10773 Loop time of 73.5485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.430 hours/ns, 13.596 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.328 | 73.328 | 73.328 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038353 | 0.038353 | 0.038353 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.22 Other | | 0.01849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280458.0 ave 280458 max 280458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280458 Ave neighs/atom = 70.114500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.83457497425, Press = 0.165974927469247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13111.998 -13111.998 -13272.597 -13272.597 310.68927 310.68927 67447.156 67447.156 -190.10773 -190.10773 50000 -13105.223 -13105.223 -13267.577 -13267.577 314.08584 314.08584 67399.639 67399.639 766.07064 766.07064 Loop time of 74.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.560 hours/ns, 13.511 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.752 | 73.752 | 73.752 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039603 | 0.039603 | 0.039603 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20575 | 0.20575 | 0.20575 | 0.0 | 0.28 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281166.0 ave 281166 max 281166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281166 Ave neighs/atom = 70.291500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.854797077343, Press = -0.0394319114893889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13105.223 -13105.223 -13267.577 -13267.577 314.08584 314.08584 67399.639 67399.639 766.07064 766.07064 51000 -13112.336 -13112.336 -13273.632 -13273.632 312.03828 312.03828 67447.696 67447.696 -217.56804 -217.56804 Loop time of 72.3339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.093 hours/ns, 13.825 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.117 | 72.117 | 72.117 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037951 | 0.037951 | 0.037951 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.22 Other | | 0.01835 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281268.0 ave 281268 max 281268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281268 Ave neighs/atom = 70.317000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.865196018692, Press = -0.914684250961849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13112.336 -13112.336 -13273.632 -13273.632 312.03828 312.03828 67447.696 67447.696 -217.56804 -217.56804 52000 -13109.252 -13109.252 -13270.156 -13270.156 311.2798 311.2798 67580.665 67580.665 -1546.3881 -1546.3881 Loop time of 72.6463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.180 hours/ns, 13.765 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.404 | 72.404 | 72.404 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058749 | 0.058749 | 0.058749 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.23 Other | | 0.01853 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280882.0 ave 280882 max 280882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280882 Ave neighs/atom = 70.220500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.868987462752, Press = 0.34205456593929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13109.252 -13109.252 -13270.156 -13270.156 311.2798 311.2798 67580.665 67580.665 -1546.3881 -1546.3881 53000 -13108.104 -13108.104 -13271.119 -13271.119 315.36369 315.36369 67379.66 67379.66 713.32629 713.32629 Loop time of 73.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.375 hours/ns, 13.633 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.13 | 73.13 | 73.13 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038649 | 0.038649 | 0.038649 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16366 | 0.16366 | 0.16366 | 0.0 | 0.22 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279818.0 ave 279818 max 279818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279818 Ave neighs/atom = 69.954500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.917385065265, Press = 0.560502433385361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13108.104 -13108.104 -13271.119 -13271.119 315.36369 315.36369 67379.66 67379.66 713.32629 713.32629 54000 -13106.058 -13106.058 -13272.085 -13272.085 321.19096 321.19096 67402.167 67402.167 478.54081 478.54081 Loop time of 73.8219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.506 hours/ns, 13.546 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.575 | 73.575 | 73.575 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044442 | 0.044442 | 0.044442 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.18365 | 0.18365 | 0.18365 | 0.0 | 0.25 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281252.0 ave 281252 max 281252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281252 Ave neighs/atom = 70.313000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926649435006, Press = -0.484621909385716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13106.058 -13106.058 -13272.085 -13272.085 321.19096 321.19096 67402.167 67402.167 478.54081 478.54081 55000 -13109.132 -13109.132 -13271.336 -13271.336 313.79469 313.79469 67505.97 67505.97 -721.53723 -721.53723 Loop time of 74.2922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.637 hours/ns, 13.460 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.012 | 74.012 | 74.012 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06879 | 0.06879 | 0.06879 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19251 | 0.19251 | 0.19251 | 0.0 | 0.26 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281500.0 ave 281500 max 281500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281500 Ave neighs/atom = 70.375000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.931769351864, Press = -0.234761815483638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13109.132 -13109.132 -13271.336 -13271.336 313.79469 313.79469 67505.97 67505.97 -721.53723 -721.53723 56000 -13104.482 -13104.482 -13270.1 -13270.1 320.39871 320.39871 67457.257 67457.257 -22.210908 -22.210908 Loop time of 74.3558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.654 hours/ns, 13.449 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.115 | 74.115 | 74.115 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.25 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280358.0 ave 280358 max 280358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280358 Ave neighs/atom = 70.089500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.947019826829, Press = 0.362483784941162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13104.482 -13104.482 -13270.1 -13270.1 320.39871 320.39871 67457.257 67457.257 -22.210908 -22.210908 57000 -13108.46 -13108.46 -13272.078 -13272.078 316.53005 316.53005 67381.7 67381.7 699.39596 699.39596 Loop time of 72.5727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.159 hours/ns, 13.779 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.345 | 72.345 | 72.345 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038739 | 0.038739 | 0.038739 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17013 | 0.17013 | 0.17013 | 0.0 | 0.23 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280636.0 ave 280636 max 280636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280636 Ave neighs/atom = 70.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.998080560998, Press = -0.376053275340138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13108.46 -13108.46 -13272.078 -13272.078 316.53005 316.53005 67381.7 67381.7 699.39596 699.39596 58000 -13106.6 -13106.6 -13270.406 -13270.406 316.89357 316.89357 67596.403 67596.403 -1600.5714 -1600.5714 Loop time of 69.7819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.384 hours/ns, 14.330 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.56 | 69.56 | 69.56 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040611 | 0.040611 | 0.040611 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.23 Other | | 0.01845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281468.0 ave 281468 max 281468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281468 Ave neighs/atom = 70.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.015651131729, Press = -1.17638703283267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13106.6 -13106.6 -13270.406 -13270.406 316.89357 316.89357 67596.403 67596.403 -1600.5714 -1600.5714 59000 -13113.733 -13113.733 -13273.183 -13273.183 308.46681 308.46681 67507.43 67507.43 -896.35252 -896.35252 Loop time of 69.0072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.169 hours/ns, 14.491 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.788 | 68.788 | 68.788 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03848 | 0.03848 | 0.03848 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.24 Other | | 0.01839 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279590.0 ave 279590 max 279590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279590 Ave neighs/atom = 69.897500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.026925909442, Press = 0.774181902292249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13113.733 -13113.733 -13273.183 -13273.183 308.46681 308.46681 67507.43 67507.43 -896.35252 -896.35252 60000 -13107.318 -13107.318 -13269.09 -13269.09 312.95851 312.95851 67362.401 67362.401 1114.0599 1114.0599 Loop time of 68.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.059 hours/ns, 14.575 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.391 | 68.391 | 68.391 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038251 | 0.038251 | 0.038251 | 0.0 | 0.06 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.16383 | 0.16383 | 0.16383 | 0.0 | 0.24 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280358.0 ave 280358 max 280358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280358 Ave neighs/atom = 70.089500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.006403583848, Press = 0.208044881142542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13107.318 -13107.318 -13269.09 -13269.09 312.95851 312.95851 67362.401 67362.401 1114.0599 1114.0599 61000 -13104.868 -13104.868 -13267.702 -13267.702 315.01463 315.01463 67442.458 67442.458 302.72285 302.72285 Loop time of 69.4834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.301 hours/ns, 14.392 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.265 | 69.265 | 69.265 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.23 Other | | 0.01838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281454.0 ave 281454 max 281454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281454 Ave neighs/atom = 70.363500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.988656249092, Press = -0.431096607249273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13104.868 -13104.868 -13267.702 -13267.702 315.01463 315.01463 67442.458 67442.458 302.72285 302.72285 62000 -13111.52 -13111.52 -13268.965 -13268.965 304.5884 304.5884 67476.859 67476.859 -403.83067 -403.83067 Loop time of 69.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.882 | 68.882 | 68.882 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040077 | 0.040077 | 0.040077 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.23 Other | | 0.01846 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280882.0 ave 280882 max 280882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280882 Ave neighs/atom = 70.220500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67446.1109217198 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0