# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315634429455*${_u_distance} variable latticeconst_converted equal 3.613315634429455*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331563442945 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6291336593 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6291336593*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6291336593 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47175.629 47175.629 2962.7681 2962.7681 1000 -13886.725 -13886.725 -14020.785 -14020.785 259.34741 259.34741 47843.18 47843.18 -1221.6303 -1221.6303 Loop time of 122.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.159 hours/ns, 8.132 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.71 | 122.71 | 122.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059762 | 0.059762 | 0.059762 | 0.0 | 0.05 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.13 Other | | 0.0396 | | | 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13886.725 -13886.725 -14020.785 -14020.785 259.34741 259.34741 47843.18 47843.18 -1221.6303 -1221.6303 2000 -13897.661 -13897.661 -14029.472 -14029.472 254.99624 254.99624 47748.102 47748.102 319.83169 319.83169 Loop time of 128.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.618 hours/ns, 7.799 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.91 | 127.91 | 127.91 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059245 | 0.059245 | 0.059245 | 0.0 | 0.05 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.23577 | 0.23577 | 0.23577 | 0.0 | 0.18 Other | | 0.01913 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532604.0 ave 532604 max 532604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532604 Ave neighs/atom = 133.15100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13897.661 -13897.661 -14029.472 -14029.472 254.99624 254.99624 47748.102 47748.102 319.83169 319.83169 3000 -13894.228 -13894.228 -14024.796 -14024.796 252.59421 252.59421 47765.49 47765.49 302.37333 302.37333 Loop time of 131.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.462 hours/ns, 7.618 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.98 | 130.98 | 130.98 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059439 | 0.059439 | 0.059439 | 0.0 | 0.05 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.15 Other | | 0.0193 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533570.0 ave 533570 max 533570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533570 Ave neighs/atom = 133.39250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13894.228 -13894.228 -14024.796 -14024.796 252.59421 252.59421 47765.49 47765.49 302.37333 302.37333 4000 -13896.619 -13896.619 -14024.158 -14024.158 246.73357 246.73357 47785.92 47785.92 -275.71262 -275.71262 Loop time of 127.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.455 hours/ns, 7.835 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.38 | 127.38 | 127.38 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059643 | 0.059643 | 0.059643 | 0.0 | 0.05 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.18114 | 0.18114 | 0.18114 | 0.0 | 0.14 Other | | 0.01945 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533110.0 ave 533110 max 533110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533110 Ave neighs/atom = 133.27750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13896.619 -13896.619 -14024.158 -14024.158 246.73357 246.73357 47785.92 47785.92 -275.71262 -275.71262 5000 -13896.611 -13896.611 -14024.725 -14024.725 247.84641 247.84641 47735.929 47735.929 971.62854 971.62854 Loop time of 127.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.315 hours/ns, 7.866 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.89 | 126.89 | 126.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038952 | 0.038952 | 0.038952 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.16936 | 0.16936 | 0.16936 | 0.0 | 0.13 Other | | 0.03909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532908.0 ave 532908 max 532908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532908 Ave neighs/atom = 133.22700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.182288116064, Press = -262.957282146341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13896.611 -13896.611 -14024.725 -14024.725 247.84641 247.84641 47735.929 47735.929 971.62854 971.62854 6000 -13894.062 -13894.062 -14023.807 -14023.807 251.00066 251.00066 47819.181 47819.181 -1064.3062 -1064.3062 Loop time of 127.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.454 hours/ns, 7.835 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.32 | 127.32 | 127.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039145 | 0.039145 | 0.039145 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.23954 | 0.23954 | 0.23954 | 0.0 | 0.19 Other | | 0.03935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532998.0 ave 532998 max 532998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532998 Ave neighs/atom = 133.24950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.487794098004, Press = -14.9196363162107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13894.062 -13894.062 -14023.807 -14023.807 251.00066 251.00066 47819.181 47819.181 -1064.3062 -1064.3062 7000 -13896.702 -13896.702 -14026.849 -14026.849 251.77848 251.77848 47686.353 47686.353 2116.2189 2116.2189 Loop time of 127.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.336 hours/ns, 7.861 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.85 | 126.85 | 126.85 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03933 | 0.03933 | 0.03933 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.29951 | 0.29951 | 0.29951 | 0.0 | 0.24 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532620.0 ave 532620 max 532620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532620 Ave neighs/atom = 133.15500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.050363388373, Press = 8.05955704848226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13896.702 -13896.702 -14026.849 -14026.849 251.77848 251.77848 47686.353 47686.353 2116.2189 2116.2189 8000 -13896.407 -13896.407 -14025.898 -14025.898 250.5098 250.5098 47811.185 47811.185 -1032.4634 -1032.4634 Loop time of 124.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.667 hours/ns, 8.013 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.56 | 124.56 | 124.56 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039568 | 0.039568 | 0.039568 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18743 | 0.18743 | 0.18743 | 0.0 | 0.15 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533578.0 ave 533578 max 533578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533578 Ave neighs/atom = 133.39450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.797658156124, Press = -17.8116589106623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13896.407 -13896.407 -14025.898 -14025.898 250.5098 250.5098 47811.185 47811.185 -1032.4634 -1032.4634 9000 -13893.894 -13893.894 -14025.058 -14025.058 253.74553 253.74553 47766.095 47766.095 249.07756 249.07756 Loop time of 131.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.452 hours/ns, 7.620 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.98 | 130.98 | 130.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039267 | 0.039267 | 0.039267 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18869 | 0.18869 | 0.18869 | 0.0 | 0.14 Other | | 0.01899 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532866.0 ave 532866 max 532866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532866 Ave neighs/atom = 133.21650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.081506492395, Press = 3.05127090855184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13893.894 -13893.894 -14025.058 -14025.058 253.74553 253.74553 47766.095 47766.095 249.07756 249.07756 10000 -13893.443 -13893.443 -14027.148 -14027.148 258.6613 258.6613 47770.931 47770.931 19.322148 19.322148 Loop time of 130.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.340 hours/ns, 7.644 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.6 | 130.6 | 130.6 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.13 Other | | 0.01905 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533002.0 ave 533002 max 533002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533002 Ave neighs/atom = 133.25050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193742673288, Press = -6.04329154747684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13893.443 -13893.443 -14027.148 -14027.148 258.6613 258.6613 47770.931 47770.931 19.322148 19.322148 11000 -13893.966 -13893.966 -14026.474 -14026.474 256.34559 256.34559 47813.485 47813.485 -1096.8242 -1096.8242 Loop time of 130.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.356 hours/ns, 7.640 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.61 | 130.61 | 130.61 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041893 | 0.041893 | 0.041893 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.21228 | 0.21228 | 0.21228 | 0.0 | 0.16 Other | | 0.0191 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849.00 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533072.0 ave 533072 max 533072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533072 Ave neighs/atom = 133.26800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.479025716423, Press = -0.434435929231574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13893.966 -13893.966 -14026.474 -14026.474 256.34559 256.34559 47813.485 47813.485 -1096.8242 -1096.8242 12000 -13896.74 -13896.74 -14026.214 -14026.214 250.47538 250.47538 47687.722 47687.722 2073.9016 2073.9016 Loop time of 127.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.524 hours/ns, 7.819 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.6 | 127.6 | 127.6 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040592 | 0.040592 | 0.040592 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.20683 | 0.20683 | 0.20683 | 0.0 | 0.16 Other | | 0.03896 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532834.0 ave 532834 max 532834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532834 Ave neighs/atom = 133.20850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.491281242675, Press = 0.364388464217714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13896.74 -13896.74 -14026.214 -14026.214 250.47538 250.47538 47687.722 47687.722 2073.9016 2073.9016 13000 -13898.52 -13898.52 -14027.926 -14027.926 250.34434 250.34434 47828.096 47828.096 -1655.1569 -1655.1569 Loop time of 132.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.854 hours/ns, 7.537 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.32 | 132.32 | 132.32 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039019 | 0.039019 | 0.039019 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.29814 | 0.29814 | 0.29814 | 0.0 | 0.22 Other | | 0.01918 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533272.0 ave 533272 max 533272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533272 Ave neighs/atom = 133.31800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.400177610511, Press = -7.51478536187938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13898.52 -13898.52 -14027.926 -14027.926 250.34434 250.34434 47828.096 47828.096 -1655.1569 -1655.1569 14000 -13896.483 -13896.483 -14027.658 -14027.658 253.76576 253.76576 47755.228 47755.228 280.42051 280.42051 Loop time of 133.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.132 hours/ns, 7.481 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.32 | 133.32 | 133.32 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040187 | 0.040187 | 0.040187 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.29547 | 0.29547 | 0.29547 | 0.0 | 0.22 Other | | 0.01922 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532984.0 ave 532984 max 532984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532984 Ave neighs/atom = 133.24600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.35341106978, Press = 1.98041224117144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13896.483 -13896.483 -14027.658 -14027.658 253.76576 253.76576 47755.228 47755.228 280.42051 280.42051 15000 -13896.52 -13896.52 -14026.233 -14026.233 250.93986 250.93986 47764.978 47764.978 137.79896 137.79896 Loop time of 131.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.500 hours/ns, 7.610 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.11 | 131.11 | 131.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079643 | 0.079643 | 0.079643 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18819 | 0.18819 | 0.18819 | 0.0 | 0.14 Other | | 0.01916 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533274.0 ave 533274 max 533274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533274 Ave neighs/atom = 133.31850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.206234244533, Press = -2.38216986306831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13896.52 -13896.52 -14026.233 -14026.233 250.93986 250.93986 47764.978 47764.978 137.79896 137.79896 16000 -13896.541 -13896.541 -14026.293 -14026.293 251.01453 251.01453 47774.689 47774.689 -134.73629 -134.73629 Loop time of 120.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.355 hours/ns, 8.328 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.83 | 119.83 | 119.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039648 | 0.039648 | 0.039648 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.18726 | 0.18726 | 0.18726 | 0.0 | 0.16 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533070.0 ave 533070 max 533070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533070 Ave neighs/atom = 133.26750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225034623153, Press = -0.487794880525124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13896.541 -13896.541 -14026.293 -14026.293 251.01453 251.01453 47774.689 47774.689 -134.73629 -134.73629 17000 -13896.197 -13896.197 -14026.291 -14026.291 251.67568 251.67568 47739.225 47739.225 780.34998 780.34998 Loop time of 120.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.392 hours/ns, 8.319 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.94 | 119.94 | 119.94 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039743 | 0.039743 | 0.039743 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20901 | 0.20901 | 0.20901 | 0.0 | 0.17 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532950.0 ave 532950 max 532950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532950 Ave neighs/atom = 133.23750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160948889939, Press = -0.860034739831353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13896.197 -13896.197 -14026.291 -14026.291 251.67568 251.67568 47739.225 47739.225 780.34998 780.34998 18000 -13895.224 -13895.224 -14024.253 -14024.253 249.6149 249.6149 47820.068 47820.068 -1149.7341 -1149.7341 Loop time of 117.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.740 hours/ns, 8.484 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.6 | 117.6 | 117.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038998 | 0.038998 | 0.038998 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.20832 | 0.20832 | 0.20832 | 0.0 | 0.18 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533264.0 ave 533264 max 533264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533264 Ave neighs/atom = 133.31600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.135104365417, Press = -2.59830616530811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13895.224 -13895.224 -14024.253 -14024.253 249.6149 249.6149 47820.068 47820.068 -1149.7341 -1149.7341 19000 -13895.061 -13895.061 -14028.492 -14028.492 258.13047 258.13047 47751.74 47751.74 322.96803 322.96803 Loop time of 120.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.450 hours/ns, 8.304 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.13 | 120.13 | 120.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062629 | 0.062629 | 0.062629 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.2099 | 0.2099 | 0.2099 | 0.0 | 0.17 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532712.0 ave 532712 max 532712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532712 Ave neighs/atom = 133.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.085597442246, Press = 0.983703768674797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13895.061 -13895.061 -14028.492 -14028.492 258.13047 258.13047 47751.74 47751.74 322.96803 322.96803 20000 -13894.201 -13894.201 -14025.635 -14025.635 254.26723 254.26723 47779.132 47779.132 -212.79376 -212.79376 Loop time of 116.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.328 hours/ns, 8.592 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.15 | 116.15 | 116.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050142 | 0.050142 | 0.050142 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.14 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533098.0 ave 533098 max 533098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533098 Ave neighs/atom = 133.27450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233965533059, Press = -3.67349076277043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13894.201 -13894.201 -14025.635 -14025.635 254.26723 254.26723 47779.132 47779.132 -212.79376 -212.79376 21000 -13896.627 -13896.627 -14027.289 -14027.289 252.77546 252.77546 47771.722 47771.722 -160.43874 -160.43874 Loop time of 116.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.450 hours/ns, 8.560 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.59 | 116.59 | 116.59 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039359 | 0.039359 | 0.039359 | 0.0 | 0.03 Output | 0.0003812 | 0.0003812 | 0.0003812 | 0.0 | 0.00 Modify | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.14 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532832.0 ave 532832 max 532832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532832 Ave neighs/atom = 133.20800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.269805845484, Press = 2.16472980345481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13896.627 -13896.627 -14027.289 -14027.289 252.77546 252.77546 47771.722 47771.722 -160.43874 -160.43874 22000 -13896.365 -13896.365 -14024.836 -14024.836 248.53629 248.53629 47717.144 47717.144 1442.2432 1442.2432 Loop time of 116.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.267 hours/ns, 8.609 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.92 | 115.92 | 115.92 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039183 | 0.039183 | 0.039183 | 0.0 | 0.03 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.14 Other | | 0.03917 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532888.0 ave 532888 max 532888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532888 Ave neighs/atom = 133.22200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.328183876099, Press = -4.23544323205345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13896.365 -13896.365 -14024.836 -14024.836 248.53629 248.53629 47717.144 47717.144 1442.2432 1442.2432 23000 -13891.944 -13891.944 -14024.757 -14024.757 256.93467 256.93467 47832.002 47832.002 -1407.9233 -1407.9233 Loop time of 120.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.472 hours/ns, 8.299 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.21 | 120.21 | 120.21 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08013 | 0.08013 | 0.08013 | 0.0 | 0.07 Output | 8.15e-05 | 8.15e-05 | 8.15e-05 | 0.0 | 0.00 Modify | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.16 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533040.0 ave 533040 max 533040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533040 Ave neighs/atom = 133.26000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.328754342175, Press = 0.9136754048495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13891.944 -13891.944 -14024.757 -14024.757 256.93467 256.93467 47832.002 47832.002 -1407.9233 -1407.9233 24000 -13895.197 -13895.197 -14026.763 -14026.763 254.52327 254.52327 47757.164 47757.164 305.80591 305.80591 Loop time of 119.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.187 hours/ns, 8.370 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.18 | 119.18 | 119.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040572 | 0.040572 | 0.040572 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19607 | 0.19607 | 0.19607 | 0.0 | 0.16 Other | | 0.05931 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532564.0 ave 532564 max 532564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532564 Ave neighs/atom = 133.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.4269519278, Press = -0.724138976793597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13895.197 -13895.197 -14026.763 -14026.763 254.52327 254.52327 47757.164 47757.164 305.80591 305.80591 25000 -13893.138 -13893.138 -14024.866 -14024.866 254.83508 254.83508 47781.297 47781.297 -137.19975 -137.19975 Loop time of 121.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.630 hours/ns, 8.260 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.77 | 120.77 | 120.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039711 | 0.039711 | 0.039711 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23852 | 0.23852 | 0.23852 | 0.0 | 0.20 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533138.0 ave 533138 max 533138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533138 Ave neighs/atom = 133.28450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.44643692842, Press = -0.65194989126188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13893.138 -13893.138 -14024.866 -14024.866 254.83508 254.83508 47781.297 47781.297 -137.19975 -137.19975 26000 -13897.508 -13897.508 -14028.554 -14028.554 253.51691 253.51691 47757.354 47757.354 122.75665 122.75665 Loop time of 121.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.776 hours/ns, 8.224 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.29 | 121.29 | 121.29 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059512 | 0.059512 | 0.059512 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.22779 | 0.22779 | 0.22779 | 0.0 | 0.19 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532912.0 ave 532912 max 532912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532912 Ave neighs/atom = 133.22800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.45723494697, Press = -0.910533507427945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13897.508 -13897.508 -14028.554 -14028.554 253.51691 253.51691 47757.354 47757.354 122.75665 122.75665 27000 -13896.364 -13896.364 -14028.102 -14028.102 254.85653 254.85653 47772.463 47772.463 -222.70618 -222.70618 Loop time of 119.707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.252 hours/ns, 8.354 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.46 | 119.46 | 119.46 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039332 | 0.039332 | 0.039332 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1718 | 0.1718 | 0.1718 | 0.0 | 0.14 Other | | 0.03136 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533244.0 ave 533244 max 533244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533244 Ave neighs/atom = 133.31100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.430228204474, Press = -1.03405469572249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13896.364 -13896.364 -14028.102 -14028.102 254.85653 254.85653 47772.463 47772.463 -222.70618 -222.70618 28000 -13891.957 -13891.957 -14024.128 -14024.128 255.69394 255.69394 47782.857 47782.857 -57.827171 -57.827171 Loop time of 117.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.751 hours/ns, 8.481 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.59 | 117.59 | 117.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059704 | 0.059704 | 0.059704 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.21223 | 0.21223 | 0.21223 | 0.0 | 0.18 Other | | 0.03908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533140.0 ave 533140 max 533140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533140 Ave neighs/atom = 133.28500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392845482101, Press = 0.971785744717863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13891.957 -13891.957 -14024.128 -14024.128 255.69394 255.69394 47782.857 47782.857 -57.827171 -57.827171 29000 -13894.694 -13894.694 -14027.158 -14027.158 256.26098 256.26098 47749.813 47749.813 457.8769 457.8769 Loop time of 119.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.218 hours/ns, 8.362 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.34 | 119.34 | 119.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059495 | 0.059495 | 0.059495 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1673 | 0.1673 | 0.1673 | 0.0 | 0.14 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532664.0 ave 532664 max 532664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532664 Ave neighs/atom = 133.16600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.349669711814, Press = -2.50753735560337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13894.694 -13894.694 -14027.158 -14027.158 256.26098 256.26098 47749.813 47749.813 457.8769 457.8769 30000 -13898.252 -13898.252 -14030.301 -14030.301 255.45804 255.45804 47823.039 47823.039 -1725.4491 -1725.4491 Loop time of 123.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.230 hours/ns, 8.115 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123 | 123 | 123 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040402 | 0.040402 | 0.040402 | 0.0 | 0.03 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.14 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533098.0 ave 533098 max 533098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533098 Ave neighs/atom = 133.27450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.335068380132, Press = 0.704745061853951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13898.252 -13898.252 -14030.301 -14030.301 255.45804 255.45804 47823.039 47823.039 -1725.4491 -1725.4491 31000 -13893.704 -13893.704 -14025.626 -14025.626 255.213 255.213 47740.884 47740.884 826.15934 826.15934 Loop time of 120.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.377 hours/ns, 8.322 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.89 | 119.89 | 119.89 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039319 | 0.039319 | 0.039319 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18735 | 0.18735 | 0.18735 | 0.0 | 0.16 Other | | 0.04042 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533032.0 ave 533032 max 533032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533032 Ave neighs/atom = 133.25800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.333785512813, Press = -0.83550544124688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13893.704 -13893.704 -14025.626 -14025.626 255.213 255.213 47740.884 47740.884 826.15934 826.15934 32000 -13894.576 -13894.576 -14025.823 -14025.823 253.90692 253.90692 47820.927 47820.927 -1177.8919 -1177.8919 Loop time of 119.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.176 hours/ns, 8.373 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.16 | 119.16 | 119.16 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066279 | 0.066279 | 0.066279 | 0.0 | 0.06 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.19145 | 0.19145 | 0.19145 | 0.0 | 0.16 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533062.0 ave 533062 max 533062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533062 Ave neighs/atom = 133.26550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.320564903598, Press = -1.01319818042298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13894.576 -13894.576 -14025.823 -14025.823 253.90692 253.90692 47820.927 47820.927 -1177.8919 -1177.8919 33000 -13897.59 -13897.59 -14028.003 -14028.003 252.29261 252.29261 47742.399 47742.399 567.8912 567.8912 Loop time of 120.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.444 hours/ns, 8.306 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.15 | 120.15 | 120.15 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039483 | 0.039483 | 0.039483 | 0.0 | 0.03 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.1936 | 0.1936 | 0.1936 | 0.0 | 0.16 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533028.0 ave 533028 max 533028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533028 Ave neighs/atom = 133.25700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364916950634, Press = 0.58012480544455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13897.59 -13897.59 -14028.003 -14028.003 252.29261 252.29261 47742.399 47742.399 567.8912 567.8912 34000 -13898.381 -13898.381 -14027.138 -14027.138 249.08969 249.08969 47752.491 47752.491 360.12943 360.12943 Loop time of 117.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.719 hours/ns, 8.490 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.56 | 117.56 | 117.56 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.14 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533330.0 ave 533330 max 533330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533330 Ave neighs/atom = 133.33250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.413110247887, Press = -1.58097812591605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13898.381 -13898.381 -14027.138 -14027.138 249.08969 249.08969 47752.491 47752.491 360.12943 360.12943 35000 -13894.644 -13894.644 -14026.333 -14026.333 254.7613 254.7613 47814.157 47814.157 -1080.831 -1080.831 Loop time of 118.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.903 hours/ns, 8.442 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.17 | 118.17 | 118.17 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059391 | 0.059391 | 0.059391 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.19768 | 0.19768 | 0.19768 | 0.0 | 0.17 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533376.0 ave 533376 max 533376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533376 Ave neighs/atom = 133.34400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.354423539435, Press = 0.137815168530155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13894.644 -13894.644 -14026.333 -14026.333 254.7613 254.7613 47814.157 47814.157 -1080.831 -1080.831 36000 -13897.64 -13897.64 -14029.77 -14029.77 255.61552 255.61552 47667.984 47667.984 2371.4234 2371.4234 Loop time of 121.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.765 hours/ns, 8.227 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.24 | 121.24 | 121.24 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059391 | 0.059391 | 0.059391 | 0.0 | 0.05 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.23285 | 0.23285 | 0.23285 | 0.0 | 0.19 Other | | 0.02112 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532836.0 ave 532836 max 532836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532836 Ave neighs/atom = 133.20900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.351329537831, Press = -0.635139049775245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13897.64 -13897.64 -14029.77 -14029.77 255.61552 255.61552 47667.984 47667.984 2371.4234 2371.4234 37000 -13892.452 -13892.452 -14023.233 -14023.233 253.00471 253.00471 47862.787 47862.787 -2035.9071 -2035.9071 Loop time of 121.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.722 hours/ns, 8.237 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.1 | 121.1 | 121.1 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089459 | 0.089459 | 0.089459 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.19046 | 0.19046 | 0.19046 | 0.0 | 0.16 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533740.0 ave 533740 max 533740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533740 Ave neighs/atom = 133.43500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390435762651, Press = -0.881197508013928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13892.452 -13892.452 -14023.233 -14023.233 253.00471 253.00471 47862.787 47862.787 -2035.9071 -2035.9071 38000 -13896.104 -13896.104 -14025.42 -14025.42 250.16989 250.16989 47736.203 47736.203 924.17735 924.17735 Loop time of 120.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.343 hours/ns, 8.331 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.74 | 119.74 | 119.74 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059057 | 0.059057 | 0.059057 | 0.0 | 0.05 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.20221 | 0.20221 | 0.20221 | 0.0 | 0.17 Other | | 0.03922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532558.0 ave 532558 max 532558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532558 Ave neighs/atom = 133.13950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.399922106081, Press = 0.457759145119676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13896.104 -13896.104 -14025.42 -14025.42 250.16989 250.16989 47736.203 47736.203 924.17735 924.17735 39000 -13891.05 -13891.05 -14023.113 -14023.113 255.48374 255.48374 47780.515 47780.515 64.343123 64.343123 Loop time of 117.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.597 hours/ns, 8.521 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.08 | 117.08 | 117.08 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039735 | 0.039735 | 0.039735 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21295 | 0.21295 | 0.21295 | 0.0 | 0.18 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533194.0 ave 533194 max 533194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533194 Ave neighs/atom = 133.29850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.44202168847, Press = -1.21508694292014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13891.05 -13891.05 -14023.113 -14023.113 255.48374 255.48374 47780.515 47780.515 64.343123 64.343123 40000 -13896.836 -13896.836 -14025.504 -14025.504 248.91654 248.91654 47782.582 47782.582 -282.72772 -282.72772 Loop time of 110.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.786 hours/ns, 9.023 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.57 | 110.57 | 110.57 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059363 | 0.059363 | 0.059363 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18447 | 0.18447 | 0.18447 | 0.0 | 0.17 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532714.0 ave 532714 max 532714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532714 Ave neighs/atom = 133.17850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450260316283, Press = 0.435557354061557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13896.836 -13896.836 -14025.504 -14025.504 248.91654 248.91654 47782.582 47782.582 -282.72772 -282.72772 41000 -13892.571 -13892.571 -14024.703 -14024.703 255.61979 255.61979 47749.725 47749.725 734.73761 734.73761 Loop time of 109.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.304 hours/ns, 9.166 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.85 | 108.85 | 108.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039893 | 0.039893 | 0.039893 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.182 | 0.182 | 0.182 | 0.0 | 0.17 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533048.0 ave 533048 max 533048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533048 Ave neighs/atom = 133.26200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.477305288041, Press = -0.939532820623127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13892.571 -13892.571 -14024.703 -14024.703 255.61979 255.61979 47749.725 47749.725 734.73761 734.73761 42000 -13896.838 -13896.838 -14027.588 -14027.588 252.94556 252.94556 47821.489 47821.489 -1415.0732 -1415.0732 Loop time of 109.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.532 hours/ns, 9.098 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.67 | 109.67 | 109.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061766 | 0.061766 | 0.061766 | 0.0 | 0.06 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.16808 | 0.16808 | 0.16808 | 0.0 | 0.15 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533004.0 ave 533004 max 533004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533004 Ave neighs/atom = 133.25100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.509781587336, Press = 0.154077704964204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13896.838 -13896.838 -14027.588 -14027.588 252.94556 252.94556 47821.489 47821.489 -1415.0732 -1415.0732 43000 -13890.783 -13890.783 -14025.423 -14025.423 260.47008 260.47008 47711.637 47711.637 1699.0417 1699.0417 Loop time of 108.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.093 hours/ns, 9.231 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.11 | 108.11 | 108.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039305 | 0.039305 | 0.039305 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.15 Other | | 0.02026 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532930.0 ave 532930 max 532930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532930 Ave neighs/atom = 133.23250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.522906131496, Press = 0.391919354322823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13890.783 -13890.783 -14025.423 -14025.423 260.47008 260.47008 47711.637 47711.637 1699.0417 1699.0417 44000 -13896 -13896 -14026.059 -14026.059 251.60874 251.60874 47808.524 47808.524 -904.06762 -904.06762 Loop time of 108.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.137 hours/ns, 9.217 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.27 | 108.27 | 108.27 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039788 | 0.039788 | 0.039788 | 0.0 | 0.04 Output | 6.4e-05 | 6.4e-05 | 6.4e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.15 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533196.0 ave 533196 max 533196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533196 Ave neighs/atom = 133.29900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.527270314659, Press = -1.08328725833459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13896 -13896 -14026.059 -14026.059 251.60874 251.60874 47808.524 47808.524 -904.06762 -904.06762 45000 -13900.754 -13900.754 -14028.616 -14028.616 247.35708 247.35708 47742.474 47742.474 451.72433 451.72433 Loop time of 109.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.393 hours/ns, 9.140 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.16 | 109.16 | 109.16 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039748 | 0.039748 | 0.039748 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18968 | 0.18968 | 0.18968 | 0.0 | 0.17 Other | | 0.02043 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532874.0 ave 532874 max 532874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532874 Ave neighs/atom = 133.21850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.519395472095, Press = 0.132129721748195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13900.754 -13900.754 -14028.616 -14028.616 247.35708 247.35708 47742.474 47742.474 451.72433 451.72433 46000 -13894.74 -13894.74 -14027.516 -14027.516 256.86443 256.86443 47781.308 47781.308 -302.50194 -302.50194 Loop time of 109.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.487 hours/ns, 9.111 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.51 | 109.51 | 109.51 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039529 | 0.039529 | 0.039529 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18843 | 0.18843 | 0.18843 | 0.0 | 0.17 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533230.0 ave 533230 max 533230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533230 Ave neighs/atom = 133.30750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.481504015642, Press = -0.553394775324019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13894.74 -13894.74 -14027.516 -14027.516 256.86443 256.86443 47781.308 47781.308 -302.50194 -302.50194 47000 -13899.56 -13899.56 -14028.922 -14028.922 250.26055 250.26055 47774.666 47774.666 -367.56696 -367.56696 Loop time of 108.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.238 hours/ns, 9.186 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.61 | 108.61 | 108.61 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041872 | 0.041872 | 0.041872 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 0.17 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533192.0 ave 533192 max 533192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533192 Ave neighs/atom = 133.29800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.435575633019, Press = 0.422422833846221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13899.56 -13899.56 -14028.922 -14028.922 250.26055 250.26055 47774.666 47774.666 -367.56696 -367.56696 48000 -13897.482 -13897.482 -14027.961 -14027.961 252.42236 252.42236 47680.382 47680.382 2126.9705 2126.9705 Loop time of 104.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.036 hours/ns, 9.567 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.31 | 104.31 | 104.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039133 | 0.039133 | 0.039133 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.16 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533146.0 ave 533146 max 533146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533146 Ave neighs/atom = 133.28650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.426795647364, Press = -1.09356278556384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13897.482 -13897.482 -14027.961 -14027.961 252.42236 252.42236 47680.382 47680.382 2126.9705 2126.9705 49000 -13896.923 -13896.923 -14025.993 -14025.993 249.69498 249.69498 47839.015 47839.015 -1750.3819 -1750.3819 Loop time of 101.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.133 hours/ns, 9.874 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.06 | 101.06 | 101.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03922 | 0.03922 | 0.03922 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.16 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533426.0 ave 533426 max 533426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533426 Ave neighs/atom = 133.35650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.429383888121, Press = -0.314325118816562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13896.923 -13896.923 -14025.993 -14025.993 249.69498 249.69498 47839.015 47839.015 -1750.3819 -1750.3819 50000 -13896.521 -13896.521 -14026.872 -14026.872 252.17253 252.17253 47726.52 47726.52 1039.3682 1039.3682 Loop time of 100.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.978 hours/ns, 9.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.5 | 100.5 | 100.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039118 | 0.039118 | 0.039118 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.16 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532696.0 ave 532696 max 532696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532696 Ave neighs/atom = 133.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.439330627001, Press = 0.292281259202114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13896.521 -13896.521 -14026.872 -14026.872 252.17253 252.17253 47726.52 47726.52 1039.3682 1039.3682 51000 -13894.564 -13894.564 -14027.114 -14027.114 256.42751 256.42751 47798.261 47798.261 -732.08977 -732.08977 Loop time of 101.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.226 hours/ns, 9.841 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.39 | 101.39 | 101.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.04 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.16 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533224.0 ave 533224 max 533224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533224 Ave neighs/atom = 133.30600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.430202618792, Press = -0.6708141661252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13894.564 -13894.564 -14027.114 -14027.114 256.42751 256.42751 47798.261 47798.261 -732.08977 -732.08977 52000 -13895.905 -13895.905 -14029.034 -14029.034 257.54584 257.54584 47765.703 47765.703 -77.905867 -77.905867 Loop time of 101.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.307 hours/ns, 9.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.68 | 101.68 | 101.68 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 0.04 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.16684 | 0.16684 | 0.16684 | 0.0 | 0.16 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533014.0 ave 533014 max 533014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533014 Ave neighs/atom = 133.25350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.40782468183, Press = 0.0981777419737394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13895.905 -13895.905 -14029.034 -14029.034 257.54584 257.54584 47765.703 47765.703 -77.905867 -77.905867 53000 -13894.659 -13894.659 -14025.196 -14025.196 252.53113 252.53113 47761.602 47761.602 324.53408 324.53408 Loop time of 101.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.256 hours/ns, 9.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.5 | 101.5 | 101.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16617 | 0.16617 | 0.16617 | 0.0 | 0.16 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533286.0 ave 533286 max 533286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533286 Ave neighs/atom = 133.32150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.418311430408, Press = -1.38309573126281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13894.659 -13894.659 -14025.196 -14025.196 252.53113 252.53113 47761.602 47761.602 324.53408 324.53408 54000 -13892.927 -13892.927 -14024.38 -14024.38 254.30495 254.30495 47814.013 47814.013 -885.58406 -885.58406 Loop time of 101.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.189 hours/ns, 9.854 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.26 | 101.26 | 101.26 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039166 | 0.039166 | 0.039166 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.16 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532874.0 ave 532874 max 532874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532874 Ave neighs/atom = 133.21850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.421297534881, Press = 0.373029308362731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13892.927 -13892.927 -14024.38 -14024.38 254.30495 254.30495 47814.013 47814.013 -885.58406 -885.58406 55000 -13894.627 -13894.627 -14026.258 -14026.258 254.64855 254.64855 47709.724 47709.724 1564.6494 1564.6494 Loop time of 97.0877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.969 hours/ns, 10.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.867 | 96.867 | 96.867 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039389 | 0.039389 | 0.039389 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.17 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532844.0 ave 532844 max 532844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532844 Ave neighs/atom = 133.21100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.456216202226, Press = -0.332628510490694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13894.627 -13894.627 -14026.258 -14026.258 254.64855 254.64855 47709.724 47709.724 1564.6494 1564.6494 56000 -13895.359 -13895.359 -14025.974 -14025.974 252.68407 252.68407 47823.584 47823.584 -1344.2611 -1344.2611 Loop time of 97.8205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.172 hours/ns, 10.223 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.601 | 97.601 | 97.601 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.17 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533176.0 ave 533176 max 533176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533176 Ave neighs/atom = 133.29400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450888401652, Press = -0.301326201907514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13895.359 -13895.359 -14025.974 -14025.974 252.68407 252.68407 47823.584 47823.584 -1344.2611 -1344.2611 57000 -13892.517 -13892.517 -14023.496 -14023.496 253.38774 253.38774 47751.631 47751.631 730.45137 730.45137 Loop time of 97.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.982 hours/ns, 10.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.915 | 96.915 | 96.915 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.17 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532616.0 ave 532616 max 532616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532616 Ave neighs/atom = 133.15400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.44510409507, Press = 0.189603951184661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13892.517 -13892.517 -14023.496 -14023.496 253.38774 253.38774 47751.631 47751.631 730.45137 730.45137 58000 -13894.821 -13894.821 -14026.061 -14026.061 253.89188 253.89188 47791.722 47791.722 -469.01719 -469.01719 Loop time of 98.3194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.311 hours/ns, 10.171 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.099 | 98.099 | 98.099 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038266 | 0.038266 | 0.038266 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.17 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532934.0 ave 532934 max 532934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532934 Ave neighs/atom = 133.23350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.419918595263, Press = -0.333768727724648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13894.821 -13894.821 -14026.061 -14026.061 253.89188 253.89188 47791.722 47791.722 -469.01719 -469.01719 59000 -13897.555 -13897.555 -14028.394 -14028.394 253.11617 253.11617 47762.147 47762.147 11.541542 11.541542 Loop time of 98.2664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.296 hours/ns, 10.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.047 | 98.047 | 98.047 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038144 | 0.038144 | 0.038144 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.17 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532754.0 ave 532754 max 532754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532754 Ave neighs/atom = 133.18850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393437645916, Press = 0.0459575853748715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13897.555 -13897.555 -14028.394 -14028.394 253.11617 253.11617 47762.147 47762.147 11.541542 11.541542 60000 -13893.654 -13893.654 -14025.797 -14025.797 255.64057 255.64057 47763.555 47763.555 263.00283 263.00283 Loop time of 98.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.246 hours/ns, 10.195 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.866 | 97.866 | 97.866 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03838 | 0.03838 | 0.03838 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16261 | 0.16261 | 0.16261 | 0.0 | 0.17 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533168.0 ave 533168 max 533168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533168 Ave neighs/atom = 133.29200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.381687862342, Press = -0.529947459682833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13893.654 -13893.654 -14025.797 -14025.797 255.64057 255.64057 47763.555 47763.555 263.00283 263.00283 61000 -13895.691 -13895.691 -14028.447 -14028.447 256.82581 256.82581 47810.848 47810.848 -1231.9178 -1231.9178 Loop time of 97.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.093 hours/ns, 10.253 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.312 | 97.312 | 97.312 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041491 | 0.041491 | 0.041491 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.17 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533128.0 ave 533128 max 533128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533128 Ave neighs/atom = 133.28200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.381546316346, Press = 0.433483422789018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13895.691 -13895.691 -14028.447 -14028.447 256.82581 256.82581 47810.848 47810.848 -1231.9178 -1231.9178 62000 -13896.254 -13896.254 -14028.302 -14028.302 255.45519 255.45519 47719.785 47719.785 1120.6234 1120.6234 Loop time of 98.3998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.333 hours/ns, 10.163 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.179 | 98.179 | 98.179 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.17 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533034.0 ave 533034 max 533034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533034 Ave neighs/atom = 133.25850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390182090525, Press = -0.36604004745214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13896.254 -13896.254 -14028.302 -14028.302 255.45519 255.45519 47719.785 47719.785 1120.6234 1120.6234 63000 -13890.22 -13890.22 -14023.073 -14023.073 257.01235 257.01235 47829.206 47829.206 -1135.7195 -1135.7195 Loop time of 97.5632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.101 hours/ns, 10.250 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.343 | 97.343 | 97.343 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.16285 | 0.16285 | 0.16285 | 0.0 | 0.17 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533344.0 ave 533344 max 533344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533344 Ave neighs/atom = 133.33600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390451428256, Press = -0.259427686690322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13890.22 -13890.22 -14023.073 -14023.073 257.01235 257.01235 47829.206 47829.206 -1135.7195 -1135.7195 64000 -13896.447 -13896.447 -14028.344 -14028.344 255.16251 255.16251 47716.632 47716.632 1218.2612 1218.2612 Loop time of 98.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.302 hours/ns, 10.174 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.065 | 98.065 | 98.065 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.17 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532668.0 ave 532668 max 532668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532668 Ave neighs/atom = 133.16700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.399397278497, Press = 0.180851556536992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13896.447 -13896.447 -14028.344 -14028.344 255.16251 255.16251 47716.632 47716.632 1218.2612 1218.2612 65000 -13895.285 -13895.285 -14024.764 -14024.764 250.48494 250.48494 47808.003 47808.003 -830.71208 -830.71208 Loop time of 97.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.217 hours/ns, 10.206 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.76 | 97.76 | 97.76 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.17 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533262.0 ave 533262 max 533262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533262 Ave neighs/atom = 133.31550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410951215899, Press = -0.917867204374195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13895.285 -13895.285 -14024.764 -14024.764 250.48494 250.48494 47808.003 47808.003 -830.71208 -830.71208 66000 -13896.305 -13896.305 -14027.785 -14027.785 254.3578 254.3578 47770.79 47770.79 -109.50384 -109.50384 Loop time of 97.1099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.975 hours/ns, 10.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.892 | 96.892 | 96.892 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038011 | 0.038011 | 0.038011 | 0.0 | 0.04 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.17 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532774.0 ave 532774 max 532774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532774 Ave neighs/atom = 133.19350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.416415877266, Press = 0.392587937124883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13896.305 -13896.305 -14027.785 -14027.785 254.3578 254.3578 47770.79 47770.79 -109.50384 -109.50384 67000 -13897.238 -13897.238 -14027.072 -14027.072 251.17219 251.17219 47745.822 47745.822 526.54026 526.54026 Loop time of 97.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.206 hours/ns, 10.210 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.722 | 97.722 | 97.722 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038319 | 0.038319 | 0.038319 | 0.0 | 0.04 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.17 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533166.0 ave 533166 max 533166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533166 Ave neighs/atom = 133.29150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.387520495814, Press = -0.393883366300022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13897.238 -13897.238 -14027.072 -14027.072 251.17219 251.17219 47745.822 47745.822 526.54026 526.54026 68000 -13896.641 -13896.641 -14027.14 -14027.14 252.45924 252.45924 47797.725 47797.725 -803.61181 -803.61181 Loop time of 97.2502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.014 hours/ns, 10.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.031 | 97.031 | 97.031 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.17 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533222.0 ave 533222 max 533222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533222 Ave neighs/atom = 133.30550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.377707506714, Press = -0.0289472530455139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13896.641 -13896.641 -14027.14 -14027.14 252.45924 252.45924 47797.725 47797.725 -803.61181 -803.61181 69000 -13893.808 -13893.808 -14024.782 -14024.782 253.37776 253.37776 47729.11 47729.11 1203.9409 1203.9409 Loop time of 97.1321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.981 hours/ns, 10.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.907 | 96.907 | 96.907 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038261 | 0.038261 | 0.038261 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 0.17 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532844.0 ave 532844 max 532844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532844 Ave neighs/atom = 133.21100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.347534842929, Press = -0.216306102630697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13893.808 -13893.808 -14024.782 -14024.782 253.37776 253.37776 47729.11 47729.11 1203.9409 1203.9409 70000 -13896.536 -13896.536 -14027.767 -14027.767 253.87564 253.87564 47850.829 47850.829 -2179.8378 -2179.8378 Loop time of 97.4208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.061 hours/ns, 10.265 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.202 | 97.202 | 97.202 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.17 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532940.0 ave 532940 max 532940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532940 Ave neighs/atom = 133.23500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.350324642236, Press = -0.729599937104315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13896.536 -13896.536 -14027.767 -14027.767 253.87564 253.87564 47850.829 47850.829 -2179.8378 -2179.8378 71000 -13891.546 -13891.546 -14023.573 -14023.573 255.41506 255.41506 47745.9 47745.9 906.04227 906.04227 Loop time of 97.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.049 hours/ns, 10.269 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.157 | 97.157 | 97.157 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038535 | 0.038535 | 0.038535 | 0.0 | 0.04 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.17 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532620.0 ave 532620 max 532620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532620 Ave neighs/atom = 133.15500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.372597584492, Press = 0.537174854719473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13891.546 -13891.546 -14023.573 -14023.573 255.41506 255.41506 47745.9 47745.9 906.04227 906.04227 72000 -13897.733 -13897.733 -14027.549 -14027.549 251.13725 251.13725 47765.925 47765.925 -37.335306 -37.335306 Loop time of 96.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.940 hours/ns, 10.311 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.765 | 96.765 | 96.765 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038259 | 0.038259 | 0.038259 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.17 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532736.0 ave 532736 max 532736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532736 Ave neighs/atom = 133.18400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.371593180133, Press = -0.592044052010922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13897.733 -13897.733 -14027.549 -14027.549 251.13725 251.13725 47765.925 47765.925 -37.335306 -37.335306 73000 -13896.376 -13896.376 -14028.25 -14028.25 255.12065 255.12065 47788.181 47788.181 -602.76129 -602.76129 Loop time of 97.2372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.010 hours/ns, 10.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.018 | 97.018 | 97.018 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038367 | 0.038367 | 0.038367 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.17 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533230.0 ave 533230 max 533230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533230 Ave neighs/atom = 133.30750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.383204906523, Press = 0.235749645195179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13896.376 -13896.376 -14028.25 -14028.25 255.12065 255.12065 47788.181 47788.181 -602.76129 -602.76129 74000 -13896.94 -13896.94 -14028.936 -14028.936 255.35424 255.35424 47731.812 47731.812 761.95162 761.95162 Loop time of 97.1243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.979 hours/ns, 10.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.906 | 96.906 | 96.906 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03807 | 0.03807 | 0.03807 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.17 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533066.0 ave 533066 max 533066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533066 Ave neighs/atom = 133.26650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.395872656147, Press = -0.411242217276129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13896.94 -13896.94 -14028.936 -14028.936 255.35424 255.35424 47731.812 47731.812 761.95162 761.95162 75000 -13896.662 -13896.662 -14027.44 -14027.44 252.9998 252.9998 47838.654 47838.654 -1828.4226 -1828.4226 Loop time of 97.6894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.136 hours/ns, 10.237 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.47 | 97.47 | 97.47 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.17 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533324.0 ave 533324 max 533324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533324 Ave neighs/atom = 133.33100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393411732016, Press = -0.164295260135286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13896.662 -13896.662 -14027.44 -14027.44 252.9998 252.9998 47838.654 47838.654 -1828.4226 -1828.4226 76000 -13898.261 -13898.261 -14027.233 -14027.233 249.50529 249.50529 47664.317 47664.317 2620.5094 2620.5094 Loop time of 97.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.965 hours/ns, 10.302 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.853 | 96.853 | 96.853 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038529 | 0.038529 | 0.038529 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.17 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532696.0 ave 532696 max 532696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532696 Ave neighs/atom = 133.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.390436653413, Press = 0.506782087505714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13898.261 -13898.261 -14027.233 -14027.233 249.50529 249.50529 47664.317 47664.317 2620.5094 2620.5094 77000 -13897.236 -13897.236 -14028.228 -14028.228 253.41306 253.41306 47791.067 47791.067 -710.29228 -710.29228 Loop time of 96.8927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.915 hours/ns, 10.321 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.676 | 96.676 | 96.676 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.17 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533592.0 ave 533592 max 533592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533592 Ave neighs/atom = 133.39800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392021598333, Press = -0.514198256875889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13897.236 -13897.236 -14028.228 -14028.228 253.41306 253.41306 47791.067 47791.067 -710.29228 -710.29228 78000 -13893.298 -13893.298 -14026.056 -14026.056 256.83003 256.83003 47755.138 47755.138 399.82187 399.82187 Loop time of 98.0391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.233 hours/ns, 10.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.82 | 97.82 | 97.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16234 | 0.16234 | 0.16234 | 0.0 | 0.17 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533108.0 ave 533108 max 533108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533108 Ave neighs/atom = 133.27700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.401714854587, Press = 0.280127355222738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13893.298 -13893.298 -14026.056 -14026.056 256.83003 256.83003 47755.138 47755.138 399.82187 399.82187 79000 -13895.208 -13895.208 -14026.885 -14026.885 254.73857 254.73857 47771.097 47771.097 -73.206939 -73.206939 Loop time of 97.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.983 hours/ns, 10.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.919 | 96.919 | 96.919 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038421 | 0.038421 | 0.038421 | 0.0 | 0.04 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.17 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532944.0 ave 532944 max 532944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532944 Ave neighs/atom = 133.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394739020888, Press = -0.37393572354347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13895.208 -13895.208 -14026.885 -14026.885 254.73857 254.73857 47771.097 47771.097 -73.206939 -73.206939 80000 -13897.81 -13897.81 -14027.112 -14027.112 250.14289 250.14289 47776.671 47776.671 -282.71286 -282.71286 Loop time of 97.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.099 hours/ns, 10.251 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.336 | 97.336 | 97.336 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03837 | 0.03837 | 0.03837 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.17 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533062.0 ave 533062 max 533062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533062 Ave neighs/atom = 133.26550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.386761407029, Press = 0.293034863170187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13897.81 -13897.81 -14027.112 -14027.112 250.14289 250.14289 47776.671 47776.671 -282.71286 -282.71286 81000 -13896.235 -13896.235 -14024.659 -14024.659 248.44355 248.44355 47690.583 47690.583 2139.6639 2139.6639 Loop time of 97.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.100 hours/ns, 10.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.342 | 97.342 | 97.342 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.17 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533010.0 ave 533010 max 533010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533010 Ave neighs/atom = 133.25250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362254175291, Press = -0.59705218622469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13896.235 -13896.235 -14024.659 -14024.659 248.44355 248.44355 47690.583 47690.583 2139.6639 2139.6639 82000 -13897.825 -13897.825 -14028.522 -14028.522 252.84393 252.84393 47840.356 47840.356 -1982.8805 -1982.8805 Loop time of 97.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.160 hours/ns, 10.227 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.557 | 97.557 | 97.557 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.17 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533242.0 ave 533242 max 533242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533242 Ave neighs/atom = 133.31050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.351232222651, Press = 0.0375837424576058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13897.825 -13897.825 -14028.522 -14028.522 252.84393 252.84393 47840.356 47840.356 -1982.8805 -1982.8805 83000 -13895.292 -13895.292 -14027.812 -14027.812 256.36851 256.36851 47729.135 47729.135 994.16608 994.16608 Loop time of 97.4382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.066 hours/ns, 10.263 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.217 | 97.217 | 97.217 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 0.04 Output | 9.98e-05 | 9.98e-05 | 9.98e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.17 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532934.0 ave 532934 max 532934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532934 Ave neighs/atom = 133.23350 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47770.2975901621 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0