# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.368100389838219*${_u_distance} variable latticeconst_converted equal 3.368100389838219*1 lattice bcc ${latticeconst_converted} lattice bcc 3.36810038983822 Lattice spacing in x,y,z = 3.3681 3.3681 3.3681 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.681 33.681 33.681) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000287056 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 38208.068427331 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(1*1*${_u_distance}) variable V0_metal equal 38208.068427331/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 38208.068427331*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 38208.068427331 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43753.877 -43753.877 -43819.289 -43819.289 253.15 253.15 38208.068 38208.068 1828.6686 1828.6686 1000 -44583.704 -44583.704 -44661.896 -44661.896 302.61274 302.61274 37892.666 37892.666 1918.0183 1918.0183 Loop time of 55.8605 on 1 procs for 1000 steps with 2000 atoms Performance: 1.547 ns/day, 15.517 hours/ns, 17.902 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.685 | 53.685 | 53.685 | 0.0 | 96.11 Neigh | 1.3603 | 1.3603 | 1.3603 | 0.0 | 2.44 Comm | 0.34696 | 0.34696 | 0.34696 | 0.0 | 0.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37802 | 0.37802 | 0.37802 | 0.0 | 0.68 Other | | 0.08977 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20044 ave 20044 max 20044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82548e+06 ave 3.82548e+06 max 3.82548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3825478 Ave neighs/atom = 1912.74 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44583.704 -44583.704 -44661.896 -44661.896 302.61274 302.61274 37892.666 37892.666 1918.0183 1918.0183 2000 -44603.628 -44603.628 -44665.63 -44665.63 239.95185 239.95185 37876.992 37876.992 7340.5795 7340.5795 Loop time of 52.6271 on 1 procs for 1000 steps with 2000 atoms Performance: 1.642 ns/day, 14.619 hours/ns, 19.002 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.779 | 51.779 | 51.779 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37748 | 0.37748 | 0.37748 | 0.0 | 0.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 0.71 Other | | 0.09996 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20080 ave 20080 max 20080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82885e+06 ave 3.82885e+06 max 3.82885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828850 Ave neighs/atom = 1914.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -44603.628 -44603.628 -44665.63 -44665.63 239.95185 239.95185 37876.992 37876.992 7340.5795 7340.5795 3000 -44596.035 -44596.035 -44666.49 -44666.49 272.66794 272.66794 37892.658 37892.658 641.55478 641.55478 Loop time of 51.6438 on 1 procs for 1000 steps with 2000 atoms Performance: 1.673 ns/day, 14.346 hours/ns, 19.363 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.966 | 50.966 | 50.966 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29195 | 0.29195 | 0.29195 | 0.0 | 0.57 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26217 | 0.26217 | 0.26217 | 0.0 | 0.51 Other | | 0.1237 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20032 ave 20032 max 20032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83216e+06 ave 3.83216e+06 max 3.83216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832164 Ave neighs/atom = 1916.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -44596.035 -44596.035 -44666.49 -44666.49 272.66794 272.66794 37892.658 37892.658 641.55478 641.55478 4000 -44606.271 -44606.271 -44667.436 -44667.436 236.71167 236.71167 37885.49 37885.49 3376.4227 3376.4227 Loop time of 47.5285 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.202 hours/ns, 21.040 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.979 | 46.979 | 46.979 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17291 | 0.17291 | 0.17291 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.287 | 0.287 | 0.287 | 0.0 | 0.60 Other | | 0.0895 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20049 ave 20049 max 20049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82774e+06 ave 3.82774e+06 max 3.82774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827736 Ave neighs/atom = 1913.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -44606.271 -44606.271 -44667.436 -44667.436 236.71167 236.71167 37885.49 37885.49 3376.4227 3376.4227 5000 -44600.319 -44600.319 -44666.899 -44666.899 257.67293 257.67293 37894.079 37894.079 226.03354 226.03354 Loop time of 48.3553 on 1 procs for 1000 steps with 2000 atoms Performance: 1.787 ns/day, 13.432 hours/ns, 20.680 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.824 | 47.824 | 47.824 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28281 | 0.28281 | 0.28281 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20832 | 0.20832 | 0.20832 | 0.0 | 0.43 Other | | 0.03969 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20051 ave 20051 max 20051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82889e+06 ave 3.82889e+06 max 3.82889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828888 Ave neighs/atom = 1914.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 258.648948664147, Press = -190.562566270527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -44600.319 -44600.319 -44666.899 -44666.899 257.67293 257.67293 37894.079 37894.079 226.03354 226.03354 6000 -44601.755 -44601.755 -44667.324 -44667.324 253.7578 253.7578 37889.355 37889.355 1433.6526 1433.6526 Loop time of 43.4547 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.071 hours/ns, 23.012 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.862 | 42.862 | 42.862 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24144 | 0.24144 | 0.24144 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29176 | 0.29176 | 0.29176 | 0.0 | 0.67 Other | | 0.05968 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20038 ave 20038 max 20038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8283e+06 ave 3.8283e+06 max 3.8283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828300 Ave neighs/atom = 1914.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.344181037412, Press = -33.5857071852179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -44601.755 -44601.755 -44667.324 -44667.324 253.7578 253.7578 37889.355 37889.355 1433.6526 1433.6526 7000 -44603.991 -44603.991 -44668.644 -44668.644 250.21429 250.21429 37876.404 37876.404 6737.1518 6737.1518 Loop time of 40.5904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.275 hours/ns, 24.636 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.028 | 40.028 | 40.028 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2907 | 0.2907 | 0.2907 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19221 | 0.19221 | 0.19221 | 0.0 | 0.47 Other | | 0.07953 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82946e+06 ave 3.82946e+06 max 3.82946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829460 Ave neighs/atom = 1914.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.412054738467, Press = -8.55278680775645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -44603.991 -44603.991 -44668.644 -44668.644 250.21429 250.21429 37876.404 37876.404 6737.1518 6737.1518 8000 -44599.183 -44599.183 -44665.591 -44665.591 257.00546 257.00546 37887.601 37887.601 3029.5749 3029.5749 Loop time of 38.7543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.765 hours/ns, 25.804 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.274 | 38.274 | 38.274 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18897 | 0.18897 | 0.18897 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23209 | 0.23209 | 0.23209 | 0.0 | 0.60 Other | | 0.05947 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20036 ave 20036 max 20036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82993e+06 ave 3.82993e+06 max 3.82993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829932 Ave neighs/atom = 1914.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.029248801481, Press = -1.53780189644799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -44599.183 -44599.183 -44665.591 -44665.591 257.00546 257.00546 37887.601 37887.601 3029.5749 3029.5749 9000 -44604.872 -44604.872 -44669.125 -44669.125 248.66669 248.66669 37886.016 37886.016 2047.5613 2047.5613 Loop time of 38.3765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.251 ns/day, 10.660 hours/ns, 26.058 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.815 | 37.815 | 37.815 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38997 | 0.38997 | 0.38997 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.40 Other | | 0.01965 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20059 ave 20059 max 20059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82928e+06 ave 3.82928e+06 max 3.82928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829276 Ave neighs/atom = 1914.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.100040758228, Press = -3.04914633149609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -44604.872 -44604.872 -44669.125 -44669.125 248.66669 248.66669 37886.016 37886.016 2047.5613 2047.5613 10000 -44600.09 -44600.09 -44665.52 -44665.52 253.22096 253.22096 37881.2 37881.2 5326.0723 5326.0723 Loop time of 38.32 on 1 procs for 1000 steps with 2000 atoms Performance: 2.255 ns/day, 10.644 hours/ns, 26.096 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.781 | 37.781 | 37.781 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20894 | 0.20894 | 0.20894 | 0.0 | 0.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25065 | 0.25065 | 0.25065 | 0.0 | 0.65 Other | | 0.07962 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20036 ave 20036 max 20036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8291e+06 ave 3.8291e+06 max 3.8291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829098 Ave neighs/atom = 1914.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193790920486, Press = 6.02895513203345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -44600.09 -44600.09 -44665.52 -44665.52 253.22096 253.22096 37881.2 37881.2 5326.0723 5326.0723 11000 -44602.853 -44602.853 -44668.924 -44668.924 255.70114 255.70114 37890.661 37890.661 1105.6468 1105.6468 Loop time of 39.5558 on 1 procs for 1000 steps with 2000 atoms Performance: 2.184 ns/day, 10.988 hours/ns, 25.281 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.893 | 38.893 | 38.893 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32992 | 0.32992 | 0.32992 | 0.0 | 0.83 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29294 | 0.29294 | 0.29294 | 0.0 | 0.74 Other | | 0.03949 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8295e+06 ave 3.8295e+06 max 3.8295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829500 Ave neighs/atom = 1914.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.041854762237, Press = 6.58600355932433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -44602.853 -44602.853 -44668.924 -44668.924 255.70114 255.70114 37890.661 37890.661 1105.6468 1105.6468 12000 -44602.944 -44602.944 -44668.413 -44668.413 253.37323 253.37323 37881.196 37881.196 4407.3565 4407.3565 Loop time of 46.1461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.872 ns/day, 12.818 hours/ns, 21.670 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.683 | 45.683 | 45.683 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2703 | 0.2703 | 0.2703 | 0.0 | 0.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17339 | 0.17339 | 0.17339 | 0.0 | 0.38 Other | | 0.01977 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20033 ave 20033 max 20033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82876e+06 ave 3.82876e+06 max 3.82876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828760 Ave neighs/atom = 1914.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.205513364786, Press = 0.775124983681113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -44602.944 -44602.944 -44668.413 -44668.413 253.37323 253.37323 37881.196 37881.196 4407.3565 4407.3565 13000 -44600.394 -44600.394 -44667.029 -44667.029 257.8842 257.8842 37883.751 37883.751 3659.824 3659.824 Loop time of 46.7717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.380 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.227 | 46.227 | 46.227 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2307 | 0.2307 | 0.2307 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27457 | 0.27457 | 0.27457 | 0.0 | 0.59 Other | | 0.03984 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20074 ave 20074 max 20074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82987e+06 ave 3.82987e+06 max 3.82987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829872 Ave neighs/atom = 1914.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.092659170087, Press = 2.40046737313319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -44600.394 -44600.394 -44667.029 -44667.029 257.8842 257.8842 37883.751 37883.751 3659.824 3659.824 14000 -44604.407 -44604.407 -44668.171 -44668.171 246.77467 246.77467 37879.977 37879.977 5400.2666 5400.2666 Loop time of 46.3697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.863 ns/day, 12.880 hours/ns, 21.566 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.786 | 45.786 | 45.786 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26961 | 0.26961 | 0.26961 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25393 | 0.25393 | 0.25393 | 0.0 | 0.55 Other | | 0.05991 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20021 ave 20021 max 20021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82873e+06 ave 3.82873e+06 max 3.82873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828726 Ave neighs/atom = 1914.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.147882237309, Press = 1.75861205402722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -44604.407 -44604.407 -44668.171 -44668.171 246.77467 246.77467 37879.977 37879.977 5400.2666 5400.2666 15000 -44599.957 -44599.957 -44665.802 -44665.802 254.82657 254.82657 37897.151 37897.151 -1312.6708 -1312.6708 Loop time of 43.1065 on 1 procs for 1000 steps with 2000 atoms Performance: 2.004 ns/day, 11.974 hours/ns, 23.198 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.565 | 42.565 | 42.565 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25826 | 0.25826 | 0.25826 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24383 | 0.24383 | 0.24383 | 0.0 | 0.57 Other | | 0.03954 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82963e+06 ave 3.82963e+06 max 3.82963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829632 Ave neighs/atom = 1914.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.14982511485, Press = 0.258694692190363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -44599.957 -44599.957 -44665.802 -44665.802 254.82657 254.82657 37897.151 37897.151 -1312.6708 -1312.6708 16000 -44603.448 -44603.448 -44669.121 -44669.121 254.16333 254.16333 37904.387 37904.387 -4679.7039 -4679.7039 Loop time of 43.1729 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.992 hours/ns, 23.163 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.549 | 42.549 | 42.549 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33912 | 0.33912 | 0.33912 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22482 | 0.22482 | 0.22482 | 0.0 | 0.52 Other | | 0.05977 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82801e+06 ave 3.82801e+06 max 3.82801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828008 Ave neighs/atom = 1914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.113657240423, Press = -0.771823785988568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -44603.448 -44603.448 -44669.121 -44669.121 254.16333 254.16333 37904.387 37904.387 -4679.7039 -4679.7039 17000 -44602.017 -44602.017 -44668.955 -44668.955 259.05763 259.05763 37899.866 37899.866 -3139.6264 -3139.6264 Loop time of 44.9463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.485 hours/ns, 22.249 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.393 | 44.393 | 44.393 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22934 | 0.22934 | 0.22934 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26408 | 0.26408 | 0.26408 | 0.0 | 0.59 Other | | 0.05971 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20035 ave 20035 max 20035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8279e+06 ave 3.8279e+06 max 3.8279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827904 Ave neighs/atom = 1913.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176730844847, Press = -1.95833264606185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -44602.017 -44602.017 -44668.955 -44668.955 259.05763 259.05763 37899.866 37899.866 -3139.6264 -3139.6264 18000 -44601.134 -44601.134 -44668.31 -44668.31 259.97806 259.97806 37909.308 37909.308 -6857.5063 -6857.5063 Loop time of 44.0827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.447 | 43.447 | 43.447 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34642 | 0.34642 | 0.34642 | 0.0 | 0.79 Other | | 0.12 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20048 ave 20048 max 20048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82785e+06 ave 3.82785e+06 max 3.82785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827850 Ave neighs/atom = 1913.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.117337437237, Press = -3.93565734359621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -44601.134 -44601.134 -44668.31 -44668.31 259.97806 259.97806 37909.308 37909.308 -6857.5063 -6857.5063 19000 -44603.922 -44603.922 -44668.83 -44668.83 251.2001 251.2001 37896.267 37896.267 -1493.5358 -1493.5358 Loop time of 42.0826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.690 hours/ns, 23.763 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.582 | 41.582 | 41.582 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25957 | 0.25957 | 0.25957 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22123 | 0.22123 | 0.22123 | 0.0 | 0.53 Other | | 0.01959 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82689e+06 ave 3.82689e+06 max 3.82689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826888 Ave neighs/atom = 1913.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.154843024863, Press = -3.91940085435548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -44603.922 -44603.922 -44668.83 -44668.83 251.2001 251.2001 37896.267 37896.267 -1493.5358 -1493.5358 20000 -44600.173 -44600.173 -44666.61 -44666.61 257.12024 257.12024 37894.261 37894.261 59.677926 59.677926 Loop time of 42.8376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.899 hours/ns, 23.344 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.071 | 42.071 | 42.071 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34912 | 0.34912 | 0.34912 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33715 | 0.33715 | 0.33715 | 0.0 | 0.79 Other | | 0.07985 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20027 ave 20027 max 20027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8276e+06 ave 3.8276e+06 max 3.8276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827598 Ave neighs/atom = 1913.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.143652603559, Press = -2.10326891646182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -44600.173 -44600.173 -44666.61 -44666.61 257.12024 257.12024 37894.261 37894.261 59.677926 59.677926 21000 -44603.902 -44603.902 -44666.7 -44666.7 243.03743 243.03743 37888.972 37888.972 2071.6866 2071.6866 Loop time of 40.606 on 1 procs for 1000 steps with 2000 atoms Performance: 2.128 ns/day, 11.279 hours/ns, 24.627 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.116 | 40.116 | 40.116 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29511 | 0.29511 | 0.29511 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.38 Other | | 0.04027 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82856e+06 ave 3.82856e+06 max 3.82856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828558 Ave neighs/atom = 1914.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129392601047, Press = -0.397202490105681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -44603.902 -44603.902 -44666.7 -44666.7 243.03743 243.03743 37888.972 37888.972 2071.6866 2071.6866 22000 -44601.944 -44601.944 -44667.344 -44667.344 253.10464 253.10464 37888.934 37888.934 1901.9939 1901.9939 Loop time of 41.006 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.391 hours/ns, 24.387 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.452 | 40.452 | 40.452 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2799 | 0.2799 | 0.2799 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21439 | 0.21439 | 0.21439 | 0.0 | 0.52 Other | | 0.05992 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20040 ave 20040 max 20040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82838e+06 ave 3.82838e+06 max 3.82838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828384 Ave neighs/atom = 1914.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185251326258, Press = 0.396666932894302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -44601.944 -44601.944 -44667.344 -44667.344 253.10464 253.10464 37888.934 37888.934 1901.9939 1901.9939 23000 -44602.826 -44602.826 -44668.144 -44668.144 252.78645 252.78645 37888.687 37888.687 1764.6802 1764.6802 Loop time of 40.1461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.152 hours/ns, 24.909 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.527 | 39.527 | 39.527 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28127 | 0.28127 | 0.28127 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31784 | 0.31784 | 0.31784 | 0.0 | 0.79 Other | | 0.01964 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82863e+06 ave 3.82863e+06 max 3.82863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828634 Ave neighs/atom = 1914.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.217890146151, Press = 0.541917588621369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -44602.826 -44602.826 -44668.144 -44668.144 252.78645 252.78645 37888.687 37888.687 1764.6802 1764.6802 24000 -44600.366 -44600.366 -44666.251 -44666.251 254.98369 254.98369 37909.817 37909.817 -6432.8841 -6432.8841 Loop time of 40.6477 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.291 hours/ns, 24.602 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.175 | 40.175 | 40.175 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17885 | 0.17885 | 0.17885 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23422 | 0.23422 | 0.23422 | 0.0 | 0.58 Other | | 0.05961 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20054 ave 20054 max 20054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82915e+06 ave 3.82915e+06 max 3.82915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829154 Ave neighs/atom = 1914.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.296316640999, Press = 0.386345735725398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -44600.366 -44600.366 -44666.251 -44666.251 254.98369 254.98369 37909.817 37909.817 -6432.8841 -6432.8841 25000 -44603.283 -44603.283 -44667.637 -44667.637 249.05536 249.05536 37919.442 37919.442 -10473.282 -10473.282 Loop time of 46.0069 on 1 procs for 1000 steps with 2000 atoms Performance: 1.878 ns/day, 12.780 hours/ns, 21.736 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.227 | 45.227 | 45.227 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42936 | 0.42936 | 0.42936 | 0.0 | 0.93 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29114 | 0.29114 | 0.29114 | 0.0 | 0.63 Other | | 0.05968 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20029 ave 20029 max 20029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82675e+06 ave 3.82675e+06 max 3.82675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826752 Ave neighs/atom = 1913.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.258914767533, Press = -1.41888423739976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -44603.283 -44603.283 -44667.637 -44667.637 249.05536 249.05536 37919.442 37919.442 -10473.282 -10473.282 26000 -44601.376 -44601.376 -44668.785 -44668.785 260.87703 260.87703 37905.957 37905.957 -5043.9754 -5043.9754 Loop time of 47.2345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.829 ns/day, 13.121 hours/ns, 21.171 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.615 | 46.615 | 46.615 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35167 | 0.35167 | 0.35167 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20854 | 0.20854 | 0.20854 | 0.0 | 0.44 Other | | 0.05966 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20023 ave 20023 max 20023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82599e+06 ave 3.82599e+06 max 3.82599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3825994 Ave neighs/atom = 1913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.242255552457, Press = -1.7597982883679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -44601.376 -44601.376 -44668.785 -44668.785 260.87703 260.87703 37905.957 37905.957 -5043.9754 -5043.9754 27000 -44604.684 -44604.684 -44667.206 -44667.206 241.96711 241.96711 37891.699 37891.699 628.79276 628.79276 Loop time of 46.6982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.168 | 46.168 | 46.168 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22101 | 0.22101 | 0.22101 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22969 | 0.22969 | 0.22969 | 0.0 | 0.49 Other | | 0.07955 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20019 ave 20019 max 20019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82705e+06 ave 3.82705e+06 max 3.82705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827052 Ave neighs/atom = 1913.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.225555009422, Press = -1.03612348036605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -44604.684 -44604.684 -44667.206 -44667.206 241.96711 241.96711 37891.699 37891.699 628.79276 628.79276 28000 -44603.398 -44603.398 -44667.846 -44667.846 249.42081 249.42081 37881.293 37881.293 5125.4751 5125.4751 Loop time of 43.9477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.472 | 43.472 | 43.472 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25058 | 0.25058 | 0.25058 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20521 | 0.20521 | 0.20521 | 0.0 | 0.47 Other | | 0.01958 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20046 ave 20046 max 20046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82877e+06 ave 3.82877e+06 max 3.82877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828772 Ave neighs/atom = 1914.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247685865115, Press = 0.32909491136712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -44603.398 -44603.398 -44667.846 -44667.846 249.42081 249.42081 37881.293 37881.293 5125.4751 5125.4751 29000 -44600.698 -44600.698 -44667.501 -44667.501 258.53472 258.53472 37887.952 37887.952 2232.8501 2232.8501 Loop time of 39.8773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.077 hours/ns, 25.077 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.338 | 39.338 | 39.338 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37966 | 0.37966 | 0.37966 | 0.0 | 0.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.35 Other | | 0.01924 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20045 ave 20045 max 20045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8292e+06 ave 3.8292e+06 max 3.8292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829200 Ave neighs/atom = 1914.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272901731899, Press = 0.383969190789512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -44600.698 -44600.698 -44667.501 -44667.501 258.53472 258.53472 37887.952 37887.952 2232.8501 2232.8501 30000 -44604.551 -44604.551 -44669.366 -44669.366 250.84348 250.84348 37888.788 37888.788 1321.6719 1321.6719 Loop time of 40.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.146 hours/ns, 24.921 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.674 | 39.674 | 39.674 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2526 | 0.2526 | 0.2526 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.37 Other | | 0.04944 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82869e+06 ave 3.82869e+06 max 3.82869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828688 Ave neighs/atom = 1914.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247778643519, Press = 0.618061410861217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -44604.551 -44604.551 -44669.366 -44669.366 250.84348 250.84348 37888.788 37888.788 1321.6719 1321.6719 31000 -44600.844 -44600.844 -44666.572 -44666.572 254.37607 254.37607 37898.789 37898.789 -2101.3194 -2101.3194 Loop time of 38.7197 on 1 procs for 1000 steps with 2000 atoms Performance: 2.231 ns/day, 10.755 hours/ns, 25.827 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.319 | 38.319 | 38.319 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20945 | 0.20945 | 0.20945 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.39 Other | | 0.03966 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20041 ave 20041 max 20041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82921e+06 ave 3.82921e+06 max 3.82921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829212 Ave neighs/atom = 1914.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.159944161705, Press = 0.260037321572943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -44600.844 -44600.844 -44666.572 -44666.572 254.37607 254.37607 37898.789 37898.789 -2101.3194 -2101.3194 32000 -44602.494 -44602.494 -44669.02 -44669.02 257.46529 257.46529 37894.709 37894.709 -929.85011 -929.85011 Loop time of 38.5831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.918 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.074 | 38.074 | 38.074 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30923 | 0.30923 | 0.30923 | 0.0 | 0.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.47 Other | | 0.01944 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20052 ave 20052 max 20052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82794e+06 ave 3.82794e+06 max 3.82794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3827944 Ave neighs/atom = 1913.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 37893.3344371604 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0