# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.025435209274292*${_u_distance} variable latticeconst_converted equal 4.025435209274292*1 lattice fcc ${latticeconst_converted} lattice fcc 4.02543520927429 Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.254352 40.254352 40.254352) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== variable kim_periodic equal 1 pair_style adp pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXDHb9RA/Si_Au_Al.adp.txt Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65228.6698989212 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65228.6698989212/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65228.6698989212/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65228.6698989212/(1*1*${_u_distance}) variable V0_metal equal 65228.6698989212/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65228.6698989212*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65228.6698989212 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13393.165 -13393.165 -13524.021 -13524.021 253.15 253.15 65228.67 65228.67 2142.7641 2142.7641 1000 -13244.846 -13244.846 -13383.989 -13383.989 269.18245 269.18245 66602.356 66602.356 715.77403 715.77403 Loop time of 45.1028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.529 hours/ns, 22.172 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.404 | 44.404 | 44.404 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 0.28 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.49096 | 0.49096 | 0.49096 | 0.0 | 1.09 Other | | 0.08355 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280000.0 ave 280000 max 280000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280000 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13244.846 -13244.846 -13383.989 -13383.989 269.18245 269.18245 66602.356 66602.356 715.77403 715.77403 2000 -13260.429 -13260.429 -13389.343 -13389.343 249.39109 249.39109 66576.469 66576.469 358.16569 358.16569 Loop time of 45.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.956 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.875 | 44.875 | 44.875 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089266 | 0.089266 | 0.089266 | 0.0 | 0.20 Output | 5.22e-05 | 5.22e-05 | 5.22e-05 | 0.0 | 0.00 Modify | 0.53889 | 0.53889 | 0.53889 | 0.0 | 1.18 Other | | 0.04206 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7828.00 ave 7828 max 7828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277139.0 ave 277139 max 277139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277139 Ave neighs/atom = 69.284750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13260.429 -13260.429 -13389.343 -13389.343 249.39109 249.39109 66576.469 66576.469 358.16569 358.16569 3000 -13252.602 -13252.602 -13384.822 -13384.822 255.78844 255.78844 66652.365 66652.365 6.4260103 6.4260103 Loop time of 45.7333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.704 hours/ns, 21.866 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.036 | 45.036 | 45.036 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17619 | 0.17619 | 0.17619 | 0.0 | 0.39 Output | 5.65e-05 | 5.65e-05 | 5.65e-05 | 0.0 | 0.00 Modify | 0.45068 | 0.45068 | 0.45068 | 0.0 | 0.99 Other | | 0.07018 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7787.00 ave 7787 max 7787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277149.0 ave 277149 max 277149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277149 Ave neighs/atom = 69.287250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13252.602 -13252.602 -13384.822 -13384.822 255.78844 255.78844 66652.365 66652.365 6.4260103 6.4260103 4000 -13255.799 -13255.799 -13386.034 -13386.034 251.94825 251.94825 66639.908 66639.908 31.457593 31.457593 Loop time of 45.2517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.570 hours/ns, 22.099 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.647 | 44.647 | 44.647 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.24 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.46281 | 0.46281 | 0.46281 | 0.0 | 1.02 Other | | 0.03266 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790.00 ave 7790 max 7790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277022.0 ave 277022 max 277022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277022 Ave neighs/atom = 69.255500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13255.799 -13255.799 -13386.034 -13386.034 251.94825 251.94825 66639.908 66639.908 31.457593 31.457593 5000 -13254.905 -13254.905 -13387.562 -13387.562 256.63497 256.63497 66604.941 66604.941 301.09853 301.09853 Loop time of 45.0518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.514 hours/ns, 22.197 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.316 | 44.316 | 44.316 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.34 Output | 9e-05 | 9e-05 | 9e-05 | 0.0 | 0.00 Modify | 0.48954 | 0.48954 | 0.48954 | 0.0 | 1.09 Other | | 0.09296 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790.00 ave 7790 max 7790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277098.0 ave 277098 max 277098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277098 Ave neighs/atom = 69.274500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.812969822119, Press = -11.7052348043266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13254.905 -13254.905 -13387.562 -13387.562 256.63497 256.63497 66604.941 66604.941 301.09853 301.09853 6000 -13256.113 -13256.113 -13385.851 -13385.851 250.98675 250.98675 66521.364 66521.364 1310.2822 1310.2822 Loop time of 38.3235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.645 hours/ns, 26.094 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.753 | 37.753 | 37.753 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.29 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.3888 | 0.3888 | 0.3888 | 0.0 | 1.01 Other | | 0.07012 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7784.00 ave 7784 max 7784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277089.0 ave 277089 max 277089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277089 Ave neighs/atom = 69.272250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.807445060776, Press = 7.24605671669076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13256.113 -13256.113 -13385.851 -13385.851 250.98675 250.98675 66521.364 66521.364 1310.2822 1310.2822 7000 -13255.739 -13255.739 -13388.622 -13388.622 257.07069 257.07069 66539.634 66539.634 891.79341 891.79341 Loop time of 26.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.480 hours/ns, 37.136 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.525 | 26.525 | 26.525 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072821 | 0.072821 | 0.072821 | 0.0 | 0.27 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.30817 | 0.30817 | 0.30817 | 0.0 | 1.14 Other | | 0.02226 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836.00 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277154.0 ave 277154 max 277154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277154 Ave neighs/atom = 69.288500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.238869457728, Press = 9.6538079676883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13255.739 -13255.739 -13388.622 -13388.622 257.07069 257.07069 66539.634 66539.634 891.79341 891.79341 8000 -13253.943 -13253.943 -13386.807 -13386.807 257.03462 257.03462 66590.359 66590.359 532.16103 532.16103 Loop time of 26.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 3.297 ns/day, 7.280 hours/ns, 38.155 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.851 | 25.851 | 25.851 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072074 | 0.072074 | 0.072074 | 0.0 | 0.27 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.25723 | 0.25723 | 0.25723 | 0.0 | 0.98 Other | | 0.02826 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7764.00 ave 7764 max 7764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277186.0 ave 277186 max 277186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277186 Ave neighs/atom = 69.296500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.077295947432, Press = 7.61537704777453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13253.943 -13253.943 -13386.807 -13386.807 257.03462 257.03462 66590.359 66590.359 532.16103 532.16103 9000 -13258.859 -13258.859 -13385.909 -13385.909 245.78615 245.78615 66555.907 66555.907 849.68395 849.68395 Loop time of 24.4476 on 1 procs for 1000 steps with 4000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.904 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.004 | 24.004 | 24.004 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073129 | 0.073129 | 0.073129 | 0.0 | 0.30 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.31528 | 0.31528 | 0.31528 | 0.0 | 1.29 Other | | 0.05483 | | | 0.22 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796.00 ave 7796 max 7796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277090.0 ave 277090 max 277090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277090 Ave neighs/atom = 69.272500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.12201095022, Press = 7.33293147508636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13258.859 -13258.859 -13385.909 -13385.909 245.78615 245.78615 66555.907 66555.907 849.68395 849.68395 10000 -13254.648 -13254.648 -13387.535 -13387.535 257.07995 257.07995 66633.46 66633.46 -12.806559 -12.806559 Loop time of 30.5348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.830 ns/day, 8.482 hours/ns, 32.749 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.978 | 29.978 | 29.978 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.52 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 1.16 Other | | 0.04338 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782.00 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277126.0 ave 277126 max 277126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277126 Ave neighs/atom = 69.281500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.941936725689, Press = 3.44169722926562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13254.648 -13254.648 -13387.535 -13387.535 257.07995 257.07995 66633.46 66633.46 -12.806559 -12.806559 11000 -13258.225 -13258.225 -13386.54 -13386.54 248.23323 248.23323 66605.072 66605.072 308.34218 308.34218 Loop time of 29.3457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.944 ns/day, 8.152 hours/ns, 34.077 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.002 | 29.002 | 29.002 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05435 | 0.05435 | 0.05435 | 0.0 | 0.19 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.26475 | 0.26475 | 0.26475 | 0.0 | 0.90 Other | | 0.02502 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7788.00 ave 7788 max 7788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277082.0 ave 277082 max 277082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277082 Ave neighs/atom = 69.270500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.724451675078, Press = 2.23648902760374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13258.225 -13258.225 -13386.54 -13386.54 248.23323 248.23323 66605.072 66605.072 308.34218 308.34218 12000 -13253.049 -13253.049 -13383.686 -13383.686 252.72558 252.72558 66641.961 66641.961 204.72664 204.72664 Loop time of 27.6211 on 1 procs for 1000 steps with 4000 atoms Performance: 3.128 ns/day, 7.673 hours/ns, 36.204 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.204 | 27.204 | 27.204 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12296 | 0.12296 | 0.12296 | 0.0 | 0.45 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.23739 | 0.23739 | 0.23739 | 0.0 | 0.86 Other | | 0.05656 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7747.00 ave 7747 max 7747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277139.0 ave 277139 max 277139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277139 Ave neighs/atom = 69.284750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.690696626049, Press = 3.40426833594889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13253.049 -13253.049 -13383.686 -13383.686 252.72558 252.72558 66641.961 66641.961 204.72664 204.72664 13000 -13260.768 -13260.768 -13388.44 -13388.44 246.98967 246.98967 66637.94 66637.94 -244.14435 -244.14435 Loop time of 28.0341 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.787 hours/ns, 35.671 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.587 | 27.587 | 27.587 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.46 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.29436 | 0.29436 | 0.29436 | 0.0 | 1.05 Other | | 0.02224 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773.00 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277005.0 ave 277005 max 277005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277005 Ave neighs/atom = 69.251250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.712782984306, Press = 3.03575352705961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13260.768 -13260.768 -13388.44 -13388.44 246.98967 246.98967 66637.94 66637.94 -244.14435 -244.14435 14000 -13253.182 -13253.182 -13386.983 -13386.983 258.84683 258.84683 66665.032 66665.032 -275.12661 -275.12661 Loop time of 29.3183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.947 ns/day, 8.144 hours/ns, 34.108 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.991 | 28.991 | 28.991 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088012 | 0.088012 | 0.088012 | 0.0 | 0.30 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.21768 | 0.21768 | 0.21768 | 0.0 | 0.74 Other | | 0.02201 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7776.00 ave 7776 max 7776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277074.0 ave 277074 max 277074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277074 Ave neighs/atom = 69.268500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.622297101651, Press = 4.57021253550579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13253.182 -13253.182 -13386.983 -13386.983 258.84683 258.84683 66665.032 66665.032 -275.12661 -275.12661 15000 -13261.831 -13261.831 -13388.168 -13388.168 244.40863 244.40863 66634.802 66634.802 -195.29695 -195.29695 Loop time of 27.6256 on 1 procs for 1000 steps with 4000 atoms Performance: 3.128 ns/day, 7.674 hours/ns, 36.198 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.203 | 27.203 | 27.203 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092875 | 0.092875 | 0.092875 | 0.0 | 0.34 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.28771 | 0.28771 | 0.28771 | 0.0 | 1.04 Other | | 0.04218 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7728.00 ave 7728 max 7728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277035.0 ave 277035 max 277035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277035 Ave neighs/atom = 69.258750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.574582150624, Press = 3.29054630267124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13261.831 -13261.831 -13388.168 -13388.168 244.40863 244.40863 66634.802 66634.802 -195.29695 -195.29695 16000 -13253.466 -13253.466 -13386.106 -13386.106 256.60116 256.60116 66659.515 66659.515 -168.19137 -168.19137 Loop time of 28.5787 on 1 procs for 1000 steps with 4000 atoms Performance: 3.023 ns/day, 7.939 hours/ns, 34.991 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.111 | 28.111 | 28.111 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.38 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.33583 | 0.33583 | 0.33583 | 0.0 | 1.18 Other | | 0.02239 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7729.00 ave 7729 max 7729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276992.0 ave 276992 max 276992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276992 Ave neighs/atom = 69.248000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.563545841197, Press = 1.42349762054983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13253.466 -13253.466 -13386.106 -13386.106 256.60116 256.60116 66659.515 66659.515 -168.19137 -168.19137 17000 -13256.69 -13256.69 -13387.616 -13387.616 253.28394 253.28394 66636.46 66636.46 -122.52735 -122.52735 Loop time of 26.6297 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.397 hours/ns, 37.552 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.282 | 26.282 | 26.282 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052868 | 0.052868 | 0.052868 | 0.0 | 0.20 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.23214 | 0.23214 | 0.23214 | 0.0 | 0.87 Other | | 0.06241 | | | 0.23 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7767.00 ave 7767 max 7767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276989.0 ave 276989 max 276989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276989 Ave neighs/atom = 69.247250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.574020930361, Press = 0.493844157008198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13256.69 -13256.69 -13387.616 -13387.616 253.28394 253.28394 66636.46 66636.46 -122.52735 -122.52735 18000 -13257.735 -13257.735 -13386.347 -13386.347 248.80791 248.80791 66599.679 66599.679 370.36583 370.36583 Loop time of 27.3097 on 1 procs for 1000 steps with 4000 atoms Performance: 3.164 ns/day, 7.586 hours/ns, 36.617 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.978 | 26.978 | 26.978 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052334 | 0.052334 | 0.052334 | 0.0 | 0.19 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 0.94 Other | | 0.02221 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7717.00 ave 7717 max 7717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277043.0 ave 277043 max 277043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277043 Ave neighs/atom = 69.260750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.56788341751, Press = -0.890952535661597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13257.735 -13257.735 -13386.347 -13386.347 248.80791 248.80791 66599.679 66599.679 370.36583 370.36583 19000 -13256.724 -13256.724 -13388.783 -13388.783 255.47784 255.47784 66595.421 66595.421 282.34165 282.34165 Loop time of 26.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.285 ns/day, 7.305 hours/ns, 38.024 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.898 | 25.898 | 25.898 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082711 | 0.082711 | 0.082711 | 0.0 | 0.31 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.27576 | 0.27576 | 0.27576 | 0.0 | 1.05 Other | | 0.04247 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7822.00 ave 7822 max 7822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277083.0 ave 277083 max 277083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277083 Ave neighs/atom = 69.270750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.51212830636, Press = -1.08656181879534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13256.724 -13256.724 -13388.783 -13388.783 255.47784 255.47784 66595.421 66595.421 282.34165 282.34165 20000 -13252.624 -13252.624 -13385.407 -13385.407 256.87674 256.87674 66598.364 66598.364 538.03169 538.03169 Loop time of 24.2351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.565 ns/day, 6.732 hours/ns, 41.263 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.885 | 23.885 | 23.885 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088626 | 0.088626 | 0.088626 | 0.0 | 0.37 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.23905 | 0.23905 | 0.23905 | 0.0 | 0.99 Other | | 0.02268 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7716.00 ave 7716 max 7716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277076.0 ave 277076 max 277076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277076 Ave neighs/atom = 69.269000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.551143886338, Press = -1.84332454748035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13252.624 -13252.624 -13385.407 -13385.407 256.87674 256.87674 66598.364 66598.364 538.03169 538.03169 21000 -13259.548 -13259.548 -13390.024 -13390.024 252.41407 252.41407 66543.189 66543.189 717.06282 717.06282 Loop time of 26.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.430 hours/ns, 37.386 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.371 | 26.371 | 26.371 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11432 | 0.11432 | 0.11432 | 0.0 | 0.43 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.2368 | 0.2368 | 0.2368 | 0.0 | 0.89 Other | | 0.02608 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7827.00 ave 7827 max 7827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277074.0 ave 277074 max 277074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277074 Ave neighs/atom = 69.268500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.49072800539, Press = -0.478663550980585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13259.548 -13259.548 -13390.024 -13390.024 252.41407 252.41407 66543.189 66543.189 717.06282 717.06282 22000 -13255.001 -13255.001 -13387.346 -13387.346 256.03136 256.03136 66604.189 66604.189 320.86151 320.86151 Loop time of 27.3396 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.594 hours/ns, 36.577 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.018 | 27.018 | 27.018 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067347 | 0.067347 | 0.067347 | 0.0 | 0.25 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.23165 | 0.23165 | 0.23165 | 0.0 | 0.85 Other | | 0.02241 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7813.00 ave 7813 max 7813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277153.0 ave 277153 max 277153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277153 Ave neighs/atom = 69.288250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.50056866133, Press = 0.115615882268353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13255.001 -13255.001 -13387.346 -13387.346 256.03136 256.03136 66604.189 66604.189 320.86151 320.86151 23000 -13259.604 -13259.604 -13388.932 -13388.932 250.19304 250.19304 66588.048 66588.048 265.08797 265.08797 Loop time of 23.7988 on 1 procs for 1000 steps with 4000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.019 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.329 | 23.329 | 23.329 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1321 | 0.1321 | 0.1321 | 0.0 | 0.56 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.31535 | 0.31535 | 0.31535 | 0.0 | 1.33 Other | | 0.02195 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807.00 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277081.0 ave 277081 max 277081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277081 Ave neighs/atom = 69.270250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.454309795279, Press = -0.0935046408014764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13259.604 -13259.604 -13388.932 -13388.932 250.19304 250.19304 66588.048 66588.048 265.08797 265.08797 24000 -13253.077 -13253.077 -13386.738 -13386.738 258.57701 258.57701 66612.06 66612.06 333.55646 333.55646 Loop time of 23.0903 on 1 procs for 1000 steps with 4000 atoms Performance: 3.742 ns/day, 6.414 hours/ns, 43.308 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.77 | 22.77 | 22.77 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073518 | 0.073518 | 0.073518 | 0.0 | 0.32 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20494 | 0.20494 | 0.20494 | 0.0 | 0.89 Other | | 0.04228 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814.00 ave 7814 max 7814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277137.0 ave 277137 max 277137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277137 Ave neighs/atom = 69.284250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.470974735828, Press = 0.468444132415868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13253.077 -13253.077 -13386.738 -13386.738 258.57701 258.57701 66612.06 66612.06 333.55646 333.55646 25000 -13257.28 -13257.28 -13387.573 -13387.573 252.06039 252.06039 66532.228 66532.228 1032.892 1032.892 Loop time of 22.755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.946 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.406 | 22.406 | 22.406 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081355 | 0.081355 | 0.081355 | 0.0 | 0.36 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.24601 | 0.24601 | 0.24601 | 0.0 | 1.08 Other | | 0.02206 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798.00 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277084.0 ave 277084 max 277084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277084 Ave neighs/atom = 69.271000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.469594578707, Press = 1.11598689706926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13257.28 -13257.28 -13387.573 -13387.573 252.06039 252.06039 66532.228 66532.228 1032.892 1032.892 26000 -13255.408 -13255.408 -13386.705 -13386.705 254.00223 254.00223 66559.049 66559.049 835.46735 835.46735 Loop time of 21.1777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.883 hours/ns, 47.220 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.828 | 20.828 | 20.828 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082994 | 0.082994 | 0.082994 | 0.0 | 0.39 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24476 | 0.24476 | 0.24476 | 0.0 | 1.16 Other | | 0.02195 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7753.00 ave 7753 max 7753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277208.0 ave 277208 max 277208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277208 Ave neighs/atom = 69.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.485685486131, Press = 1.07534472108238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13255.408 -13255.408 -13386.705 -13386.705 254.00223 254.00223 66559.049 66559.049 835.46735 835.46735 27000 -13258.611 -13258.611 -13386.907 -13386.907 248.19807 248.19807 66569.818 66569.818 607.37385 607.37385 Loop time of 22.1331 on 1 procs for 1000 steps with 4000 atoms Performance: 3.904 ns/day, 6.148 hours/ns, 45.181 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.819 | 21.819 | 21.819 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054044 | 0.054044 | 0.054044 | 0.0 | 0.24 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.23799 | 0.23799 | 0.23799 | 0.0 | 1.08 Other | | 0.02224 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7803.00 ave 7803 max 7803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277068.0 ave 277068 max 277068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277068 Ave neighs/atom = 69.267000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.429314314268, Press = 1.23257586884217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13258.611 -13258.611 -13386.907 -13386.907 248.19807 248.19807 66569.818 66569.818 607.37385 607.37385 28000 -13254.665 -13254.665 -13385.494 -13385.494 253.09783 253.09783 66647.89 66647.89 -10.488051 -10.488051 Loop time of 22.2556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.932 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.898 | 21.898 | 21.898 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07723 | 0.07723 | 0.07723 | 0.0 | 0.35 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.25821 | 0.25821 | 0.25821 | 0.0 | 1.16 Other | | 0.02247 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814.00 ave 7814 max 7814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277095.0 ave 277095 max 277095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277095 Ave neighs/atom = 69.273750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.420326007499, Press = 1.6802628786841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13254.665 -13254.665 -13385.494 -13385.494 253.09783 253.09783 66647.89 66647.89 -10.488051 -10.488051 29000 -13258.133 -13258.133 -13385.595 -13385.595 246.58265 246.58265 66655.87 66655.87 -181.51767 -181.51767 Loop time of 22.1543 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.138 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.84 | 21.84 | 21.84 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052965 | 0.052965 | 0.052965 | 0.0 | 0.24 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.23947 | 0.23947 | 0.23947 | 0.0 | 1.08 Other | | 0.02198 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759.00 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276997.0 ave 276997 max 276997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276997 Ave neighs/atom = 69.249250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.382158280844, Press = 1.59195935051145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13258.133 -13258.133 -13385.595 -13385.595 246.58265 246.58265 66655.87 66655.87 -181.51767 -181.51767 30000 -13253.415 -13253.415 -13384.283 -13384.283 253.17185 253.17185 66671.098 66671.098 -143.97594 -143.97594 Loop time of 21.0584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.850 hours/ns, 47.487 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.709 | 20.709 | 20.709 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072758 | 0.072758 | 0.072758 | 0.0 | 0.35 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.25448 | 0.25448 | 0.25448 | 0.0 | 1.21 Other | | 0.02234 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7768.00 ave 7768 max 7768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277035.0 ave 277035 max 277035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277035 Ave neighs/atom = 69.258750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.400080540612, Press = 1.20844865279189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13253.415 -13253.415 -13384.283 -13384.283 253.17185 253.17185 66671.098 66671.098 -143.97594 -143.97594 31000 -13258.748 -13258.748 -13387.192 -13387.192 248.48313 248.48313 66644.763 66644.763 -191.57973 -191.57973 Loop time of 20.7737 on 1 procs for 1000 steps with 4000 atoms Performance: 4.159 ns/day, 5.770 hours/ns, 48.138 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.469 | 20.469 | 20.469 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083072 | 0.083072 | 0.083072 | 0.0 | 0.40 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.17744 | 0.17744 | 0.17744 | 0.0 | 0.85 Other | | 0.04384 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7752.00 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276940.0 ave 276940 max 276940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276940 Ave neighs/atom = 69.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.427663734756, Press = 1.20995418874633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13258.748 -13258.748 -13387.192 -13387.192 248.48313 248.48313 66644.763 66644.763 -191.57973 -191.57973 32000 -13254.327 -13254.327 -13384.358 -13384.358 251.55369 251.55369 66670.572 66670.572 -199.27124 -199.27124 Loop time of 19.5799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.073 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062269 | 0.062269 | 0.062269 | 0.0 | 0.32 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18026 | 0.18026 | 0.18026 | 0.0 | 0.92 Other | | 0.02402 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7727.00 ave 7727 max 7727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276989.0 ave 276989 max 276989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276989 Ave neighs/atom = 69.247250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.399975024976, Press = 0.50869373730757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13254.327 -13254.327 -13384.358 -13384.358 251.55369 251.55369 66670.572 66670.572 -199.27124 -199.27124 33000 -13260.708 -13260.708 -13389.592 -13389.592 249.3353 249.3353 66626.36 66626.36 -192.62959 -192.62959 Loop time of 18.9383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.803 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.667 | 18.667 | 18.667 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052946 | 0.052946 | 0.052946 | 0.0 | 0.28 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.19604 | 0.19604 | 0.19604 | 0.0 | 1.04 Other | | 0.02239 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796.00 ave 7796 max 7796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276900.0 ave 276900 max 276900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276900 Ave neighs/atom = 69.225000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.405034169082, Press = 0.473995084678617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13260.708 -13260.708 -13389.592 -13389.592 249.3353 249.3353 66626.36 66626.36 -192.62959 -192.62959 34000 -13253.274 -13253.274 -13386.131 -13386.131 257.02185 257.02185 66678.531 66678.531 -394.39752 -394.39752 Loop time of 20.1997 on 1 procs for 1000 steps with 4000 atoms Performance: 4.277 ns/day, 5.611 hours/ns, 49.506 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.948 | 19.948 | 19.948 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052506 | 0.052506 | 0.052506 | 0.0 | 0.26 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17751 | 0.17751 | 0.17751 | 0.0 | 0.88 Other | | 0.02191 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7761.00 ave 7761 max 7761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277088.0 ave 277088 max 277088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277088 Ave neighs/atom = 69.272000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.393137335723, Press = 0.515319367517843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13253.274 -13253.274 -13386.131 -13386.131 257.02185 257.02185 66678.531 66678.531 -394.39752 -394.39752 35000 -13258.982 -13258.982 -13386.218 -13386.218 246.14605 246.14605 66761.418 66761.418 -1385.5185 -1385.5185 Loop time of 18.6927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.497 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.43 | 18.43 | 18.43 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052644 | 0.052644 | 0.052644 | 0.0 | 0.28 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18745 | 0.18745 | 0.18745 | 0.0 | 1.00 Other | | 0.02225 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7806.00 ave 7806 max 7806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276940.0 ave 276940 max 276940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276940 Ave neighs/atom = 69.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.383758957071, Press = 0.822376630028043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13258.982 -13258.982 -13386.218 -13386.218 246.14605 246.14605 66761.418 66761.418 -1385.5185 -1385.5185 36000 -13253.534 -13253.534 -13384.691 -13384.691 253.73241 253.73241 66745.637 66745.637 -1013.8245 -1013.8245 Loop time of 19.2251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.015 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.932 | 18.932 | 18.932 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064045 | 0.064045 | 0.064045 | 0.0 | 0.33 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.20749 | 0.20749 | 0.20749 | 0.0 | 1.08 Other | | 0.02185 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7691.00 ave 7691 max 7691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276886.0 ave 276886 max 276886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276886 Ave neighs/atom = 69.221500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.374256041262, Press = 0.627779372430473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13253.534 -13253.534 -13384.691 -13384.691 253.73241 253.73241 66745.637 66745.637 -1013.8245 -1013.8245 37000 -13256.933 -13256.933 -13387.859 -13387.859 253.28534 253.28534 66687.584 66687.584 -652.55872 -652.55872 Loop time of 19.1148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.315 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.863 | 18.863 | 18.863 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052123 | 0.052123 | 0.052123 | 0.0 | 0.27 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.17537 | 0.17537 | 0.17537 | 0.0 | 0.92 Other | | 0.02419 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7708.00 ave 7708 max 7708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276834.0 ave 276834 max 276834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276834 Ave neighs/atom = 69.208500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.39557484365, Press = 0.423603745301984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13256.933 -13256.933 -13387.859 -13387.859 253.28534 253.28534 66687.584 66687.584 -652.55872 -652.55872 38000 -13252.095 -13252.095 -13384.222 -13384.222 255.60836 255.60836 66709.482 66709.482 -586.66431 -586.66431 Loop time of 18.651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.616 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.402 | 18.402 | 18.402 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051809 | 0.051809 | 0.051809 | 0.0 | 0.28 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17554 | 0.17554 | 0.17554 | 0.0 | 0.94 Other | | 0.02198 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7713.00 ave 7713 max 7713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277006.0 ave 277006 max 277006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277006 Ave neighs/atom = 69.251500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.454810512587, Press = 0.216857243800446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13252.095 -13252.095 -13384.222 -13384.222 255.60836 255.60836 66709.482 66709.482 -586.66431 -586.66431 39000 -13254.55 -13254.55 -13384.766 -13384.766 251.91136 251.91136 66681.035 66681.035 -357.55316 -357.55316 Loop time of 18.0468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.788 ns/day, 5.013 hours/ns, 55.411 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.792 | 17.792 | 17.792 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052157 | 0.052157 | 0.052157 | 0.0 | 0.29 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.18051 | 0.18051 | 0.18051 | 0.0 | 1.00 Other | | 0.02193 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7751.00 ave 7751 max 7751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276962.0 ave 276962 max 276962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276962 Ave neighs/atom = 69.240500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.500811251246, Press = 0.474679156541497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13254.55 -13254.55 -13384.766 -13384.766 251.91136 251.91136 66681.035 66681.035 -357.55316 -357.55316 40000 -13258.585 -13258.585 -13386.964 -13386.964 248.35649 248.35649 66705.675 66705.675 -863.45004 -863.45004 Loop time of 18.1347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.764 ns/day, 5.037 hours/ns, 55.143 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.885 | 17.885 | 17.885 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052621 | 0.052621 | 0.052621 | 0.0 | 0.29 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.17495 | 0.17495 | 0.17495 | 0.0 | 0.96 Other | | 0.02196 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750.00 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276977.0 ave 276977 max 276977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276977 Ave neighs/atom = 69.244250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.54673821598, Press = 1.00858355714398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13258.585 -13258.585 -13386.964 -13386.964 248.35649 248.35649 66705.675 66705.675 -863.45004 -863.45004 41000 -13255.634 -13255.634 -13387.656 -13387.656 255.40446 255.40446 66772.807 66772.807 -1545.194 -1545.194 Loop time of 17.4866 on 1 procs for 1000 steps with 4000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.187 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.234 | 17.234 | 17.234 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055541 | 0.055541 | 0.055541 | 0.0 | 0.32 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.17569 | 0.17569 | 0.17569 | 0.0 | 1.00 Other | | 0.02157 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7764.00 ave 7764 max 7764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276943.0 ave 276943 max 276943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276943 Ave neighs/atom = 69.235750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.562804813081, Press = 0.716938270365353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13255.634 -13255.634 -13387.656 -13387.656 255.40446 255.40446 66772.807 66772.807 -1545.194 -1545.194 42000 -13254.705 -13254.705 -13385.484 -13385.484 253.00021 253.00021 66692.959 66692.959 -489.86678 -489.86678 Loop time of 16.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 5.190 ns/day, 4.625 hours/ns, 60.064 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.403 | 16.403 | 16.403 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05014 | 0.05014 | 0.05014 | 0.0 | 0.30 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.17379 | 0.17379 | 0.17379 | 0.0 | 1.04 Other | | 0.0217 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651.00 ave 7651 max 7651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276843.0 ave 276843 max 276843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276843 Ave neighs/atom = 69.210750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.569853600473, Press = 0.224804112166213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13254.705 -13254.705 -13385.484 -13385.484 253.00021 253.00021 66692.959 66692.959 -489.86678 -489.86678 43000 -13256.605 -13256.605 -13387.644 -13387.644 253.50367 253.50367 66658.513 66658.513 -357.96312 -357.96312 Loop time of 16.7214 on 1 procs for 1000 steps with 4000 atoms Performance: 5.167 ns/day, 4.645 hours/ns, 59.804 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.478 | 16.478 | 16.478 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05076 | 0.05076 | 0.05076 | 0.0 | 0.30 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17126 | 0.17126 | 0.17126 | 0.0 | 1.02 Other | | 0.02138 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779.00 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276921.0 ave 276921 max 276921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276921 Ave neighs/atom = 69.230250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.56037983321, Press = 0.110931281444313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13256.605 -13256.605 -13387.644 -13387.644 253.50367 253.50367 66658.513 66658.513 -357.96312 -357.96312 44000 -13256.756 -13256.756 -13386.639 -13386.639 251.26715 251.26715 66676.794 66676.794 -442.58712 -442.58712 Loop time of 16.784 on 1 procs for 1000 steps with 4000 atoms Performance: 5.148 ns/day, 4.662 hours/ns, 59.581 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.541 | 16.541 | 16.541 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05016 | 0.05016 | 0.05016 | 0.0 | 0.30 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.17151 | 0.17151 | 0.17151 | 0.0 | 1.02 Other | | 0.02122 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7712.00 ave 7712 max 7712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277013.0 ave 277013 max 277013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277013 Ave neighs/atom = 69.253250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.601602188292, Press = -0.271468194335498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13256.756 -13256.756 -13386.639 -13386.639 251.26715 251.26715 66676.794 66676.794 -442.58712 -442.58712 45000 -13253.231 -13253.231 -13386.028 -13386.028 256.90456 256.90456 66762.742 66762.742 -1294.4614 -1294.4614 Loop time of 16.6818 on 1 procs for 1000 steps with 4000 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 59.946 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.439 | 16.439 | 16.439 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050667 | 0.050667 | 0.050667 | 0.0 | 0.30 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.17058 | 0.17058 | 0.17058 | 0.0 | 1.02 Other | | 0.02131 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7748.00 ave 7748 max 7748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276986.0 ave 276986 max 276986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276986 Ave neighs/atom = 69.246500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.610986856232, Press = -1.1615445839223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13253.231 -13253.231 -13386.028 -13386.028 256.90456 256.90456 66762.742 66762.742 -1294.4614 -1294.4614 46000 -13255.921 -13255.921 -13384.405 -13384.405 248.56047 248.56047 66656.614 66656.614 -52.020873 -52.020873 Loop time of 16.784 on 1 procs for 1000 steps with 4000 atoms Performance: 5.148 ns/day, 4.662 hours/ns, 59.581 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.531 | 16.531 | 16.531 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056503 | 0.056503 | 0.056503 | 0.0 | 0.34 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17529 | 0.17529 | 0.17529 | 0.0 | 1.04 Other | | 0.02153 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667.00 ave 7667 max 7667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276932.0 ave 276932 max 276932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276932 Ave neighs/atom = 69.233000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.621866642243, Press = -0.4327210228559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13255.921 -13255.921 -13384.405 -13384.405 248.56047 248.56047 66656.614 66656.614 -52.020873 -52.020873 47000 -13250.741 -13250.741 -13384.212 -13384.212 258.20955 258.20955 66670.413 66670.413 -103.01464 -103.01464 Loop time of 16.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 5.168 ns/day, 4.644 hours/ns, 59.817 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.474 | 16.474 | 16.474 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050531 | 0.050531 | 0.050531 | 0.0 | 0.30 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.17166 | 0.17166 | 0.17166 | 0.0 | 1.03 Other | | 0.02147 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7757.00 ave 7757 max 7757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276997.0 ave 276997 max 276997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276997 Ave neighs/atom = 69.249250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.656591582594, Press = -0.135297080882676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13250.741 -13250.741 -13384.212 -13384.212 258.20955 258.20955 66670.413 66670.413 -103.01464 -103.01464 48000 -13255.496 -13255.496 -13386.543 -13386.543 253.52008 253.52008 66608.597 66608.597 314.41355 314.41355 Loop time of 16.7972 on 1 procs for 1000 steps with 4000 atoms Performance: 5.144 ns/day, 4.666 hours/ns, 59.534 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.556 | 16.556 | 16.556 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049816 | 0.049816 | 0.049816 | 0.0 | 0.30 Output | 5.76e-05 | 5.76e-05 | 5.76e-05 | 0.0 | 0.00 Modify | 0.16999 | 0.16999 | 0.16999 | 0.0 | 1.01 Other | | 0.02138 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7735.00 ave 7735 max 7735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276947.0 ave 276947 max 276947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276947 Ave neighs/atom = 69.236750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.656483047789, Press = -0.104488840048592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13255.496 -13255.496 -13386.543 -13386.543 253.52008 253.52008 66608.597 66608.597 314.41355 314.41355 49000 -13254.74 -13254.74 -13388.461 -13388.461 258.69325 258.69325 66547.191 66547.191 833.93231 833.93231 Loop time of 16.8594 on 1 procs for 1000 steps with 4000 atoms Performance: 5.125 ns/day, 4.683 hours/ns, 59.314 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.617 | 16.617 | 16.617 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050378 | 0.050378 | 0.050378 | 0.0 | 0.30 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 1.01 Other | | 0.02144 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7747.00 ave 7747 max 7747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277091.0 ave 277091 max 277091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277091 Ave neighs/atom = 69.272750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.64376909301, Press = 0.00968672065399785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13254.74 -13254.74 -13388.461 -13388.461 258.69325 258.69325 66547.191 66547.191 833.93231 833.93231 50000 -13255.736 -13255.736 -13387.763 -13387.763 255.41445 255.41445 66496.78 66496.78 1412.7794 1412.7794 Loop time of 16.9907 on 1 procs for 1000 steps with 4000 atoms Performance: 5.085 ns/day, 4.720 hours/ns, 58.856 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.744 | 16.744 | 16.744 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051187 | 0.051187 | 0.051187 | 0.0 | 0.30 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.1735 | 0.1735 | 0.1735 | 0.0 | 1.02 Other | | 0.02196 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7791.00 ave 7791 max 7791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277104.0 ave 277104 max 277104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277104 Ave neighs/atom = 69.276000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.647590102764, Press = 0.162632270705099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13255.736 -13255.736 -13387.763 -13387.763 255.41445 255.41445 66496.78 66496.78 1412.7794 1412.7794 51000 -13256.32 -13256.32 -13388.446 -13388.446 255.60537 255.60537 66600.238 66600.238 202.52518 202.52518 Loop time of 16.8396 on 1 procs for 1000 steps with 4000 atoms Performance: 5.131 ns/day, 4.678 hours/ns, 59.384 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.595 | 16.595 | 16.595 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050867 | 0.050867 | 0.050867 | 0.0 | 0.30 Output | 8.78e-05 | 8.78e-05 | 8.78e-05 | 0.0 | 0.00 Modify | 0.17213 | 0.17213 | 0.17213 | 0.0 | 1.02 Other | | 0.02133 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7786.00 ave 7786 max 7786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277166.0 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 69.291500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.684259215552, Press = 0.252239281761855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13256.32 -13256.32 -13388.446 -13388.446 255.60537 255.60537 66600.238 66600.238 202.52518 202.52518 52000 -13254.751 -13254.751 -13386.519 -13386.519 254.91531 254.91531 66630.619 66630.619 90.82345 90.82345 Loop time of 17.0068 on 1 procs for 1000 steps with 4000 atoms Performance: 5.080 ns/day, 4.724 hours/ns, 58.800 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.761 | 16.761 | 16.761 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050658 | 0.050658 | 0.050658 | 0.0 | 0.30 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.17338 | 0.17338 | 0.17338 | 0.0 | 1.02 Other | | 0.02141 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744.00 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277097.0 ave 277097 max 277097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277097 Ave neighs/atom = 69.274250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.677480977102, Press = 0.136072075026545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13254.751 -13254.751 -13386.519 -13386.519 254.91531 254.91531 66630.619 66630.619 90.82345 90.82345 53000 -13259.859 -13259.859 -13387.77 -13387.77 247.45312 247.45312 66590.797 66590.797 341.08209 341.08209 Loop time of 16.6687 on 1 procs for 1000 steps with 4000 atoms Performance: 5.183 ns/day, 4.630 hours/ns, 59.993 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.426 | 16.426 | 16.426 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050398 | 0.050398 | 0.050398 | 0.0 | 0.30 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.17079 | 0.17079 | 0.17079 | 0.0 | 1.02 Other | | 0.02148 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7771.00 ave 7771 max 7771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276989.0 ave 276989 max 276989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276989 Ave neighs/atom = 69.247250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.66013918276, Press = 0.226296045964263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13259.859 -13259.859 -13387.77 -13387.77 247.45312 247.45312 66590.797 66590.797 341.08209 341.08209 54000 -13253.197 -13253.197 -13385.686 -13385.686 256.30948 256.30948 66631.773 66631.773 163.14533 163.14533 Loop time of 16.6471 on 1 procs for 1000 steps with 4000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.071 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051062 | 0.051062 | 0.051062 | 0.0 | 0.31 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.17124 | 0.17124 | 0.17124 | 0.0 | 1.03 Other | | 0.02127 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7848.00 ave 7848 max 7848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277084.0 ave 277084 max 277084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277084 Ave neighs/atom = 69.271000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.647327296738, Press = 0.336482284371818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13253.197 -13253.197 -13385.686 -13385.686 256.30948 256.30948 66631.773 66631.773 163.14533 163.14533 55000 -13253.046 -13253.046 -13386.144 -13386.144 257.48718 257.48718 66644.089 66644.089 -19.658985 -19.658985 Loop time of 16.724 on 1 procs for 1000 steps with 4000 atoms Performance: 5.166 ns/day, 4.646 hours/ns, 59.794 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.48 | 16.48 | 16.48 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050118 | 0.050118 | 0.050118 | 0.0 | 0.30 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.17216 | 0.17216 | 0.17216 | 0.0 | 1.03 Other | | 0.02129 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7735.00 ave 7735 max 7735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276976.0 ave 276976 max 276976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276976 Ave neighs/atom = 69.244000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.660501229074, Press = 0.63522284207611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13253.046 -13253.046 -13386.144 -13386.144 257.48718 257.48718 66644.089 66644.089 -19.658985 -19.658985 56000 -13256.841 -13256.841 -13388.238 -13388.238 254.19717 254.19717 66653.569 66653.569 -328.65789 -328.65789 Loop time of 16.7226 on 1 procs for 1000 steps with 4000 atoms Performance: 5.167 ns/day, 4.645 hours/ns, 59.799 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.481 | 16.481 | 16.481 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050202 | 0.050202 | 0.050202 | 0.0 | 0.30 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 1.02 Other | | 0.02111 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7825.00 ave 7825 max 7825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276981.0 ave 276981 max 276981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276981 Ave neighs/atom = 69.245250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.697066848651, Press = 0.240215628045108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13256.841 -13256.841 -13388.238 -13388.238 254.19717 254.19717 66653.569 66653.569 -328.65789 -328.65789 57000 -13257.539 -13257.539 -13387.001 -13387.001 250.45293 250.45293 66706.879 66706.879 -812.18184 -812.18184 Loop time of 16.4703 on 1 procs for 1000 steps with 4000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.715 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.232 | 16.232 | 16.232 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049164 | 0.049164 | 0.049164 | 0.0 | 0.30 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16867 | 0.16867 | 0.16867 | 0.0 | 1.02 Other | | 0.02077 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7758.00 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277051.0 ave 277051 max 277051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277051 Ave neighs/atom = 69.262750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.734397950419, Press = 0.470751199782093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13257.539 -13257.539 -13387.001 -13387.001 250.45293 250.45293 66706.879 66706.879 -812.18184 -812.18184 58000 -13258.526 -13258.526 -13386.557 -13386.557 247.68328 247.68328 66733.308 66733.308 -1101.5923 -1101.5923 Loop time of 16.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 5.134 ns/day, 4.675 hours/ns, 59.424 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.585 | 16.585 | 16.585 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050343 | 0.050343 | 0.050343 | 0.0 | 0.30 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.17119 | 0.17119 | 0.17119 | 0.0 | 1.02 Other | | 0.02132 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7806.00 ave 7806 max 7806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276934.0 ave 276934 max 276934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276934 Ave neighs/atom = 69.233500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.748842856649, Press = 0.275081604368075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13258.526 -13258.526 -13386.557 -13386.557 247.68328 247.68328 66733.308 66733.308 -1101.5923 -1101.5923 59000 -13258.208 -13258.208 -13389.575 -13389.575 254.13767 254.13767 66691.941 66691.941 -872.19082 -872.19082 Loop time of 17.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 5.072 ns/day, 4.732 hours/ns, 58.700 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.792 | 16.792 | 16.792 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050433 | 0.050433 | 0.050433 | 0.0 | 0.30 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.17174 | 0.17174 | 0.17174 | 0.0 | 1.01 Other | | 0.02144 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7746.00 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276894.0 ave 276894 max 276894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276894 Ave neighs/atom = 69.223500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.737501485179, Press = 0.0507138652541239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13258.208 -13258.208 -13389.575 -13389.575 254.13767 254.13767 66691.941 66691.941 -872.19082 -872.19082 60000 -13255.753 -13255.753 -13389.641 -13389.641 259.01566 259.01566 66686.808 66686.808 -771.53988 -771.53988 Loop time of 16.9007 on 1 procs for 1000 steps with 4000 atoms Performance: 5.112 ns/day, 4.695 hours/ns, 59.169 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.656 | 16.656 | 16.656 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050571 | 0.050571 | 0.050571 | 0.0 | 0.30 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17277 | 0.17277 | 0.17277 | 0.0 | 1.02 Other | | 0.02147 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7776.00 ave 7776 max 7776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277034.0 ave 277034 max 277034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277034 Ave neighs/atom = 69.258500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.739299915154, Press = -0.125638027627861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13255.753 -13255.753 -13389.641 -13389.641 259.01566 259.01566 66686.808 66686.808 -771.53988 -771.53988 61000 -13254.416 -13254.416 -13386.169 -13386.169 254.88524 254.88524 66684.105 66684.105 -429.07738 -429.07738 Loop time of 16.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 5.155 ns/day, 4.655 hours/ns, 59.670 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.517 | 16.517 | 16.517 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 0.30 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.17036 | 0.17036 | 0.17036 | 0.0 | 1.02 Other | | 0.02123 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7694.00 ave 7694 max 7694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277020.0 ave 277020 max 277020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277020 Ave neighs/atom = 69.255000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.713814217799, Press = -0.102277869108689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13254.416 -13254.416 -13386.169 -13386.169 254.88524 254.88524 66684.105 66684.105 -429.07738 -429.07738 62000 -13258.852 -13258.852 -13386.518 -13386.518 246.97904 246.97904 66695.015 66695.015 -671.72885 -671.72885 Loop time of 15.6568 on 1 procs for 1000 steps with 4000 atoms Performance: 5.518 ns/day, 4.349 hours/ns, 63.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.424 | 15.424 | 15.424 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047781 | 0.047781 | 0.047781 | 0.0 | 0.31 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.06 Other | | 0.02025 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780.00 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276958.0 ave 276958 max 276958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276958 Ave neighs/atom = 69.239500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.707145384688, Press = -0.289699660710797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13258.852 -13258.852 -13386.518 -13386.518 246.97904 246.97904 66695.015 66695.015 -671.72885 -671.72885 63000 -13252.764 -13252.764 -13384.05 -13384.05 253.98145 253.98145 66719.732 66719.732 -687.93926 -687.93926 Loop time of 15.9146 on 1 procs for 1000 steps with 4000 atoms Performance: 5.429 ns/day, 4.421 hours/ns, 62.835 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.68 | 15.68 | 15.68 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047834 | 0.047834 | 0.047834 | 0.0 | 0.30 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.166 | 0.166 | 0.166 | 0.0 | 1.04 Other | | 0.02046 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711.00 ave 7711 max 7711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276903.0 ave 276903 max 276903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276903 Ave neighs/atom = 69.225750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.730782888431, Press = -0.463863248878864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13252.764 -13252.764 -13384.05 -13384.05 253.98145 253.98145 66719.732 66719.732 -687.93926 -687.93926 64000 -13255.728 -13255.728 -13385.587 -13385.587 251.22222 251.22222 66694.48 66694.48 -565.15639 -565.15639 Loop time of 16.0834 on 1 procs for 1000 steps with 4000 atoms Performance: 5.372 ns/day, 4.468 hours/ns, 62.176 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.847 | 15.847 | 15.847 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048537 | 0.048537 | 0.048537 | 0.0 | 0.30 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 1.04 Other | | 0.02078 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7754.00 ave 7754 max 7754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276929.0 ave 276929 max 276929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276929 Ave neighs/atom = 69.232250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.747090001275, Press = -0.401393143129988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13255.728 -13255.728 -13385.587 -13385.587 251.22222 251.22222 66694.48 66694.48 -565.15639 -565.15639 65000 -13255.917 -13255.917 -13386.236 -13386.236 252.11212 252.11212 66651.413 66651.413 -151.46532 -151.46532 Loop time of 15.8314 on 1 procs for 1000 steps with 4000 atoms Performance: 5.458 ns/day, 4.398 hours/ns, 63.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.598 | 15.598 | 15.598 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048008 | 0.048008 | 0.048008 | 0.0 | 0.30 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 1.04 Other | | 0.02052 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766.00 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276964.0 ave 276964 max 276964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276964 Ave neighs/atom = 69.241000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.780946729701, Press = -0.270962232758827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13255.917 -13255.917 -13386.236 -13386.236 252.11212 252.11212 66651.413 66651.413 -151.46532 -151.46532 66000 -13254.123 -13254.123 -13385.142 -13385.142 253.46546 253.46546 66656.307 66656.307 -122.84006 -122.84006 Loop time of 16.2948 on 1 procs for 1000 steps with 4000 atoms Performance: 5.302 ns/day, 4.526 hours/ns, 61.369 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.059 | 16.059 | 16.059 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048558 | 0.048558 | 0.048558 | 0.0 | 0.30 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 1.02 Other | | 0.02061 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7786.00 ave 7786 max 7786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276961.0 ave 276961 max 276961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276961 Ave neighs/atom = 69.240250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.792641954667, Press = 0.0936358971248791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13254.123 -13254.123 -13385.142 -13385.142 253.46546 253.46546 66656.307 66656.307 -122.84006 -122.84006 67000 -13253.796 -13253.796 -13384.174 -13384.174 252.22492 252.22492 66654.435 66654.435 6.1999299 6.1999299 Loop time of 15.8807 on 1 procs for 1000 steps with 4000 atoms Performance: 5.441 ns/day, 4.411 hours/ns, 62.969 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.648 | 15.648 | 15.648 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047762 | 0.047762 | 0.047762 | 0.0 | 0.30 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16453 | 0.16453 | 0.16453 | 0.0 | 1.04 Other | | 0.02021 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743.00 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277019.0 ave 277019 max 277019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277019 Ave neighs/atom = 69.254750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.83069060277, Press = -0.0124970538147159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13253.796 -13253.796 -13384.174 -13384.174 252.22492 252.22492 66654.435 66654.435 6.1999299 6.1999299 68000 -13256.339 -13256.339 -13387.565 -13387.565 253.865 253.865 66614.845 66614.845 155.45886 155.45886 Loop time of 15.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 5.502 ns/day, 4.362 hours/ns, 63.680 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.472 | 15.472 | 15.472 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047672 | 0.047672 | 0.047672 | 0.0 | 0.30 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16396 | 0.16396 | 0.16396 | 0.0 | 1.04 Other | | 0.02017 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782.00 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277010.0 ave 277010 max 277010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277010 Ave neighs/atom = 69.252500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.830001113114, Press = 0.0541971686170079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13256.339 -13256.339 -13387.565 -13387.565 253.865 253.865 66614.845 66614.845 155.45886 155.45886 69000 -13253.228 -13253.228 -13385.424 -13385.424 255.74213 255.74213 66579.239 66579.239 769.04196 769.04196 Loop time of 16.2406 on 1 procs for 1000 steps with 4000 atoms Performance: 5.320 ns/day, 4.511 hours/ns, 61.574 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.001 | 16.001 | 16.001 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049377 | 0.049377 | 0.049377 | 0.0 | 0.30 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 1.04 Other | | 0.02084 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785.00 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277054.0 ave 277054 max 277054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277054 Ave neighs/atom = 69.263500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.849165560535, Press = 0.00559775051571248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13253.228 -13253.228 -13385.424 -13385.424 255.74213 255.74213 66579.239 66579.239 769.04196 769.04196 70000 -13259.592 -13259.592 -13391.193 -13391.193 254.59094 254.59094 66530.487 66530.487 729.87212 729.87212 Loop time of 16.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 5.374 ns/day, 4.466 hours/ns, 62.197 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049175 | 0.049175 | 0.049175 | 0.0 | 0.31 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.16763 | 0.16763 | 0.16763 | 0.0 | 1.04 Other | | 0.02106 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838.00 ave 7838 max 7838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277070.0 ave 277070 max 277070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277070 Ave neighs/atom = 69.267500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.844746559724, Press = 0.17882518636763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13259.592 -13259.592 -13391.193 -13391.193 254.59094 254.59094 66530.487 66530.487 729.87212 729.87212 71000 -13253.685 -13253.685 -13386.335 -13386.335 256.61959 256.61959 66556.686 66556.686 898.98536 898.98536 Loop time of 15.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 5.535 ns/day, 4.336 hours/ns, 64.059 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.378 | 15.378 | 15.378 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047968 | 0.047968 | 0.047968 | 0.0 | 0.31 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16419 | 0.16419 | 0.16419 | 0.0 | 1.05 Other | | 0.02049 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789.00 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277156.0 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 69.289000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.835249479482, Press = 0.220883670634294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13253.685 -13253.685 -13386.335 -13386.335 256.61959 256.61959 66556.686 66556.686 898.98536 898.98536 72000 -13257.915 -13257.915 -13388.476 -13388.476 252.57889 252.57889 66540.402 66540.402 852.32247 852.32247 Loop time of 15.5353 on 1 procs for 1000 steps with 4000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.370 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.304 | 15.304 | 15.304 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047505 | 0.047505 | 0.047505 | 0.0 | 0.31 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16352 | 0.16352 | 0.16352 | 0.0 | 1.05 Other | | 0.02023 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826.00 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277086.0 ave 277086 max 277086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277086 Ave neighs/atom = 69.271500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846585836625, Press = 0.265088232621013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13257.915 -13257.915 -13388.476 -13388.476 252.57889 252.57889 66540.402 66540.402 852.32247 852.32247 73000 -13249.435 -13249.435 -13384.057 -13384.057 260.43549 260.43549 66657.367 66657.367 56.816652 56.816652 Loop time of 15.9895 on 1 procs for 1000 steps with 4000 atoms Performance: 5.404 ns/day, 4.442 hours/ns, 62.541 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.754 | 15.754 | 15.754 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048532 | 0.048532 | 0.048532 | 0.0 | 0.30 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 1.04 Other | | 0.0205 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7801.00 ave 7801 max 7801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277165.0 ave 277165 max 277165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277165 Ave neighs/atom = 69.291250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.865228052783, Press = 0.128321268676188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13249.435 -13249.435 -13384.057 -13384.057 260.43549 260.43549 66657.367 66657.367 56.816652 56.816652 74000 -13256.004 -13256.004 -13385.737 -13385.737 250.97626 250.97626 66636.682 66636.682 41.308814 41.308814 Loop time of 16.026 on 1 procs for 1000 steps with 4000 atoms Performance: 5.391 ns/day, 4.452 hours/ns, 62.399 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.788 | 15.788 | 15.788 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049701 | 0.049701 | 0.049701 | 0.0 | 0.31 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 1.05 Other | | 0.02054 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780.00 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276978.0 ave 276978 max 276978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276978 Ave neighs/atom = 69.244500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.884829837798, Press = 0.119564401332258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13256.004 -13256.004 -13385.737 -13385.737 250.97626 250.97626 66636.682 66636.682 41.308814 41.308814 75000 -13254.375 -13254.375 -13386.149 -13386.149 254.9249 254.9249 66627.452 66627.452 176.82648 176.82648 Loop time of 15.8866 on 1 procs for 1000 steps with 4000 atoms Performance: 5.439 ns/day, 4.413 hours/ns, 62.946 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.649 | 15.649 | 15.649 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047873 | 0.047873 | 0.047873 | 0.0 | 0.30 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.16929 | 0.16929 | 0.16929 | 0.0 | 1.07 Other | | 0.0204 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7720.00 ave 7720 max 7720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277033.0 ave 277033 max 277033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277033 Ave neighs/atom = 69.258250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891932522415, Press = 0.214254847172755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13254.375 -13254.375 -13386.149 -13386.149 254.9249 254.9249 66627.452 66627.452 176.82648 176.82648 76000 -13258.186 -13258.186 -13387.986 -13387.986 251.10735 251.10735 66611.393 66611.393 110.23227 110.23227 Loop time of 15.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.029 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047685 | 0.047685 | 0.047685 | 0.0 | 0.30 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 1.04 Other | | 0.02023 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7804.00 ave 7804 max 7804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277006.0 ave 277006 max 277006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277006 Ave neighs/atom = 69.251500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893615384471, Press = 0.768102499455814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13258.186 -13258.186 -13387.986 -13387.986 251.10735 251.10735 66611.393 66611.393 110.23227 110.23227 77000 -13254.804 -13254.804 -13384.905 -13384.905 251.69082 251.69082 66656.292 66656.292 -118.1219 -118.1219 Loop time of 16.1532 on 1 procs for 1000 steps with 4000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.907 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.918 | 15.918 | 15.918 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047938 | 0.047938 | 0.047938 | 0.0 | 0.30 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 1.03 Other | | 0.02067 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7698.00 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277072.0 ave 277072 max 277072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277072 Ave neighs/atom = 69.268000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909278529543, Press = 0.706933292927106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13254.804 -13254.804 -13384.905 -13384.905 251.69082 251.69082 66656.292 66656.292 -118.1219 -118.1219 78000 -13255.575 -13255.575 -13386.896 -13386.896 254.04915 254.04915 66674.554 66674.554 -468.47753 -468.47753 Loop time of 16.2592 on 1 procs for 1000 steps with 4000 atoms Performance: 5.314 ns/day, 4.516 hours/ns, 61.504 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.022 | 16.022 | 16.022 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048837 | 0.048837 | 0.048837 | 0.0 | 0.30 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 1.03 Other | | 0.02088 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774.00 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276950.0 ave 276950 max 276950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276950 Ave neighs/atom = 69.237500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917482786688, Press = 0.349176344695984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13255.575 -13255.575 -13386.896 -13386.896 254.04915 254.04915 66674.554 66674.554 -468.47753 -468.47753 79000 -13252.973 -13252.973 -13383.413 -13383.413 252.3438 252.3438 66702.249 66702.249 -408.7367 -408.7367 Loop time of 16.4483 on 1 procs for 1000 steps with 4000 atoms Performance: 5.253 ns/day, 4.569 hours/ns, 60.797 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.212 | 16.212 | 16.212 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048236 | 0.048236 | 0.048236 | 0.0 | 0.29 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 1.02 Other | | 0.02078 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709.00 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277016.0 ave 277016 max 277016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277016 Ave neighs/atom = 69.254000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.924221945423, Press = 0.203422810517745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13252.973 -13252.973 -13383.413 -13383.413 252.3438 252.3438 66702.249 66702.249 -408.7367 -408.7367 80000 -13252.727 -13252.727 -13383.72 -13383.72 253.41544 253.41544 66711.114 66711.114 -552.88032 -552.88032 Loop time of 16.0992 on 1 procs for 1000 steps with 4000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.115 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.861 | 15.861 | 15.861 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048543 | 0.048543 | 0.048543 | 0.0 | 0.30 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16924 | 0.16924 | 0.16924 | 0.0 | 1.05 Other | | 0.02084 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730.00 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276928.0 ave 276928 max 276928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276928 Ave neighs/atom = 69.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.960130383594, Press = 0.229780213398912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13252.727 -13252.727 -13383.72 -13383.72 253.41544 253.41544 66711.114 66711.114 -552.88032 -552.88032 81000 -13256.796 -13256.796 -13385.141 -13385.141 248.29254 248.29254 66694.612 66694.612 -522.28048 -522.28048 Loop time of 15.9182 on 1 procs for 1000 steps with 4000 atoms Performance: 5.428 ns/day, 4.422 hours/ns, 62.821 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.683 | 15.683 | 15.683 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047429 | 0.047429 | 0.047429 | 0.0 | 0.30 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16758 | 0.16758 | 0.16758 | 0.0 | 1.05 Other | | 0.02048 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7701.00 ave 7701 max 7701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276933.0 ave 276933 max 276933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276933 Ave neighs/atom = 69.233250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.9725255185, Press = 0.279385282052147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13256.796 -13256.796 -13385.141 -13385.141 248.29254 248.29254 66694.612 66694.612 -522.28048 -522.28048 82000 -13258.243 -13258.243 -13388.023 -13388.023 251.06812 251.06812 66659.578 66659.578 -428.66337 -428.66337 Loop time of 15.8184 on 1 procs for 1000 steps with 4000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.218 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.585 | 15.585 | 15.585 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047915 | 0.047915 | 0.047915 | 0.0 | 0.30 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 1.04 Other | | 0.02039 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782.00 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276968.0 ave 276968 max 276968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276968 Ave neighs/atom = 69.242000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 66637.6815354473 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0