# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9200811892747867*${_u_distance} variable latticeconst_converted equal 3.9200811892747867*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92008118927479 Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000483036 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pt__MO_601539325066_000 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60240.0308381353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0308381353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0308381353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0308381353/(1*1*${_u_distance}) variable V0_metal equal 60240.0308381353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60240.0308381353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60240.0308381353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19819 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22928.455 -22928.455 -23079.988 -23079.988 293.15 293.15 60240.031 60240.031 2687.0385 2687.0385 1000 -22752.591 -22752.591 -22909.443 -22909.443 303.44144 303.44144 60960.981 60960.981 -2225.4853 -2225.4853 Loop time of 23.307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.906 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.682 | 22.682 | 22.682 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.46415 | 0.46415 | 0.46415 | 0.0 | 1.99 Other | | 0.05617 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22752.591 -22752.591 -22909.443 -22909.443 303.44144 303.44144 60960.981 60960.981 -2225.4853 -2225.4853 2000 -22773.888 -22773.888 -22913.067 -22913.067 269.25164 269.25164 60941.598 60941.598 -2323.0752 -2323.0752 Loop time of 24.217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.568 ns/day, 6.727 hours/ns, 41.293 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.718 | 23.718 | 23.718 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3245 | 0.3245 | 0.3245 | 0.0 | 1.34 Other | | 0.06116 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572252 ave 572252 max 572252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572252 Ave neighs/atom = 143.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22773.888 -22773.888 -22913.067 -22913.067 269.25164 269.25164 60941.598 60941.598 -2323.0752 -2323.0752 3000 -22761.647 -22761.647 -22915.708 -22915.708 298.04021 298.04021 60897.013 60897.013 -640.3955 -640.3955 Loop time of 22.7478 on 1 procs for 1000 steps with 4000 atoms Performance: 3.798 ns/day, 6.319 hours/ns, 43.960 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.331 | 22.331 | 22.331 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094011 | 0.094011 | 0.094011 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28157 | 0.28157 | 0.28157 | 0.0 | 1.24 Other | | 0.04124 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571466 ave 571466 max 571466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571466 Ave neighs/atom = 142.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22761.647 -22761.647 -22915.708 -22915.708 298.04021 298.04021 60897.013 60897.013 -640.3955 -640.3955 4000 -22771.779 -22771.779 -22921.081 -22921.081 288.83433 288.83433 60823.903 60823.903 1643.8786 1643.8786 Loop time of 21.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.010 hours/ns, 46.223 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.2 | 21.2 | 21.2 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07366 | 0.07366 | 0.07366 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31983 | 0.31983 | 0.31983 | 0.0 | 1.48 Other | | 0.04083 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571698 ave 571698 max 571698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571698 Ave neighs/atom = 142.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22771.779 -22771.779 -22921.081 -22921.081 288.83433 288.83433 60823.903 60823.903 1643.8786 1643.8786 5000 -22770.016 -22770.016 -22917.12 -22917.12 284.5817 284.5817 60915.627 60915.627 -1796.3079 -1796.3079 Loop time of 21.8819 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.078 hours/ns, 45.700 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.486 | 21.486 | 21.486 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093919 | 0.093919 | 0.093919 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24091 | 0.24091 | 0.24091 | 0.0 | 1.10 Other | | 0.06109 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571932 ave 571932 max 571932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571932 Ave neighs/atom = 142.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.71237885229, Press = 488.185550249681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22770.016 -22770.016 -22917.12 -22917.12 284.5817 284.5817 60915.627 60915.627 -1796.3079 -1796.3079 6000 -22770.589 -22770.589 -22919.744 -22919.744 288.5503 288.5503 60842.698 60842.698 900.04331 900.04331 Loop time of 22.1205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.145 hours/ns, 45.207 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.718 | 21.718 | 21.718 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074239 | 0.074239 | 0.074239 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28668 | 0.28668 | 0.28668 | 0.0 | 1.30 Other | | 0.04126 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571764 ave 571764 max 571764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571764 Ave neighs/atom = 142.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135776953408, Press = 32.6551231312393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22770.589 -22770.589 -22919.744 -22919.744 288.5503 288.5503 60842.698 60842.698 900.04331 900.04331 7000 -22766.468 -22766.468 -22919.838 -22919.838 296.7043 296.7043 60837.921 60837.921 1127.7858 1127.7858 Loop time of 24.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.053 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.516 | 24.516 | 24.516 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.54 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29568 | 0.29568 | 0.29568 | 0.0 | 1.18 Other | | 0.02103 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572384 ave 572384 max 572384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572384 Ave neighs/atom = 143.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304106683246, Press = 20.2971612241501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22766.468 -22766.468 -22919.838 -22919.838 296.7043 296.7043 60837.921 60837.921 1127.7858 1127.7858 8000 -22765.71 -22765.71 -22917.358 -22917.358 293.3731 293.3731 60883.328 60883.328 -440.03271 -440.03271 Loop time of 25.2323 on 1 procs for 1000 steps with 4000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.632 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.595 | 24.595 | 24.595 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17457 | 0.17457 | 0.17457 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41134 | 0.41134 | 0.41134 | 0.0 | 1.63 Other | | 0.05148 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572056 ave 572056 max 572056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572056 Ave neighs/atom = 143.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223527960323, Press = 13.334721704121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22765.71 -22765.71 -22917.358 -22917.358 293.3731 293.3731 60883.328 60883.328 -440.03271 -440.03271 9000 -22767.499 -22767.499 -22918.965 -22918.965 293.02116 293.02116 60865.654 60865.654 14.944216 14.944216 Loop time of 25.049 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.922 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.498 | 24.498 | 24.498 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40552 | 0.40552 | 0.40552 | 0.0 | 1.62 Other | | 0.02134 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571854 ave 571854 max 571854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571854 Ave neighs/atom = 142.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916831379581, Press = 16.972422793399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22767.499 -22767.499 -22918.965 -22918.965 293.02116 293.02116 60865.654 60865.654 14.944216 14.944216 10000 -22766.798 -22766.798 -22922.078 -22922.078 300.39925 300.39925 60813.053 60813.053 1855.3647 1855.3647 Loop time of 25.5601 on 1 procs for 1000 steps with 4000 atoms Performance: 3.380 ns/day, 7.100 hours/ns, 39.124 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.977 | 24.977 | 24.977 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.49 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41719 | 0.41719 | 0.41719 | 0.0 | 1.63 Other | | 0.04117 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571890 ave 571890 max 571890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571890 Ave neighs/atom = 142.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179232527145, Press = 2.15581070262438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22766.798 -22766.798 -22922.078 -22922.078 300.39925 300.39925 60813.053 60813.053 1855.3647 1855.3647 11000 -22771.086 -22771.086 -22918.367 -22918.367 284.92386 284.92386 60916.466 60916.466 -2096.6249 -2096.6249 Loop time of 25.1669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.735 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.645 | 24.645 | 24.645 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13386 | 0.13386 | 0.13386 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36617 | 0.36617 | 0.36617 | 0.0 | 1.45 Other | | 0.02148 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571924 ave 571924 max 571924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571924 Ave neighs/atom = 142.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272964595391, Press = 9.7180796241364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22771.086 -22771.086 -22918.367 -22918.367 284.92386 284.92386 60916.466 60916.466 -2096.6249 -2096.6249 12000 -22773.242 -22773.242 -22923.707 -22923.707 291.08566 291.08566 60848.136 60848.136 198.7284 198.7284 Loop time of 24.1753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.574 ns/day, 6.715 hours/ns, 41.365 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.674 | 23.674 | 23.674 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34593 | 0.34593 | 0.34593 | 0.0 | 1.43 Other | | 0.04106 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571314 ave 571314 max 571314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571314 Ave neighs/atom = 142.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.328830526124, Press = 4.04967779639832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22773.242 -22773.242 -22923.707 -22923.707 291.08566 291.08566 60848.136 60848.136 198.7284 198.7284 13000 -22769.657 -22769.657 -22921.378 -22921.378 293.51343 293.51343 60889.522 60889.522 -1223.9731 -1223.9731 Loop time of 26.4808 on 1 procs for 1000 steps with 4000 atoms Performance: 3.263 ns/day, 7.356 hours/ns, 37.763 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.916 | 25.916 | 25.916 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33647 | 0.33647 | 0.33647 | 0.0 | 1.27 Other | | 0.07117 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571602 ave 571602 max 571602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571602 Ave neighs/atom = 142.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.315946213632, Press = 6.55695154294145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22769.657 -22769.657 -22921.378 -22921.378 293.51343 293.51343 60889.522 60889.522 -1223.9731 -1223.9731 14000 -22762.611 -22762.611 -22915.597 -22915.597 295.96184 295.96184 60885.756 60885.756 -144.38428 -144.38428 Loop time of 24.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.488 ns/day, 6.880 hours/ns, 40.374 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.267 | 24.267 | 24.267 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32668 | 0.32668 | 0.32668 | 0.0 | 1.32 Other | | 0.02112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571006 ave 571006 max 571006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571006 Ave neighs/atom = 142.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.515203641122, Press = 3.92008875095078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22762.611 -22762.611 -22915.597 -22915.597 295.96184 295.96184 60885.756 60885.756 -144.38428 -144.38428 15000 -22770.875 -22770.875 -22920.56 -22920.56 289.57495 289.57495 60827.152 60827.152 1395.9936 1395.9936 Loop time of 25.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.542 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.362 | 25.362 | 25.362 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094337 | 0.094337 | 0.094337 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44807 | 0.44807 | 0.44807 | 0.0 | 1.73 Other | | 0.04145 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571766 ave 571766 max 571766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571766 Ave neighs/atom = 142.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.578560432179, Press = 1.18655672040032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22770.875 -22770.875 -22920.56 -22920.56 289.57495 289.57495 60827.152 60827.152 1395.9936 1395.9936 16000 -22764.146 -22764.146 -22916.858 -22916.858 295.4314 295.4314 60909.605 60909.605 -1512.6527 -1512.6527 Loop time of 25.3656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.406 ns/day, 7.046 hours/ns, 39.424 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.835 | 24.835 | 24.835 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15384 | 0.15384 | 0.15384 | 0.0 | 0.61 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.31571 | 0.31571 | 0.31571 | 0.0 | 1.24 Other | | 0.06108 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571788 ave 571788 max 571788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571788 Ave neighs/atom = 142.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573611499391, Press = 2.6629613529325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22764.146 -22764.146 -22916.858 -22916.858 295.4314 295.4314 60909.605 60909.605 -1512.6527 -1512.6527 17000 -22764.522 -22764.522 -22915.27 -22915.27 291.63123 291.63123 60878.582 60878.582 68.495842 68.495842 Loop time of 25.9983 on 1 procs for 1000 steps with 4000 atoms Performance: 3.323 ns/day, 7.222 hours/ns, 38.464 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.426 | 25.426 | 25.426 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39574 | 0.39574 | 0.39574 | 0.0 | 1.52 Other | | 0.02138 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571456 ave 571456 max 571456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571456 Ave neighs/atom = 142.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.594702587763, Press = 1.46817350123695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22764.522 -22764.522 -22915.27 -22915.27 291.63123 291.63123 60878.582 60878.582 68.495842 68.495842 18000 -22771.019 -22771.019 -22921.761 -22921.761 291.62129 291.62129 60889.002 60889.002 -1333.4565 -1333.4565 Loop time of 25.595 on 1 procs for 1000 steps with 4000 atoms Performance: 3.376 ns/day, 7.110 hours/ns, 39.070 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.09 | 25.09 | 25.09 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37015 | 0.37015 | 0.37015 | 0.0 | 1.45 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571832 ave 571832 max 571832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571832 Ave neighs/atom = 142.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.689303321952, Press = 2.38496658734268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22771.019 -22771.019 -22921.761 -22921.761 291.62129 291.62129 60889.002 60889.002 -1333.4565 -1333.4565 19000 -22770.091 -22770.091 -22921.403 -22921.403 292.723 292.723 60807.543 60807.543 2329.7786 2329.7786 Loop time of 24.0091 on 1 procs for 1000 steps with 4000 atoms Performance: 3.599 ns/day, 6.669 hours/ns, 41.651 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.549 | 23.549 | 23.549 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073794 | 0.073794 | 0.073794 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32542 | 0.32542 | 0.32542 | 0.0 | 1.36 Other | | 0.06119 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571422 ave 571422 max 571422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571422 Ave neighs/atom = 142.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.609378560467, Press = 5.18490609667533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22770.091 -22770.091 -22921.403 -22921.403 292.723 292.723 60807.543 60807.543 2329.7786 2329.7786 20000 -22766.995 -22766.995 -22920.514 -22920.514 296.9927 296.9927 60825.369 60825.369 1436.9598 1436.9598 Loop time of 24.1752 on 1 procs for 1000 steps with 4000 atoms Performance: 3.574 ns/day, 6.715 hours/ns, 41.365 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.636 | 23.636 | 23.636 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40445 | 0.40445 | 0.40445 | 0.0 | 1.67 Other | | 0.02113 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572376 ave 572376 max 572376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572376 Ave neighs/atom = 143.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.621656905009, Press = 0.557288737445151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22766.995 -22766.995 -22920.514 -22920.514 296.9927 296.9927 60825.369 60825.369 1436.9598 1436.9598 21000 -22767.398 -22767.398 -22917.861 -22917.861 291.07978 291.07978 60913.405 60913.405 -1874.4547 -1874.4547 Loop time of 29.2996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.949 ns/day, 8.139 hours/ns, 34.130 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.733 | 28.733 | 28.733 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34267 | 0.34267 | 0.34267 | 0.0 | 1.17 Other | | 0.1011 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571946 ave 571946 max 571946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571946 Ave neighs/atom = 142.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.498863864536, Press = 2.23167023842286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22767.398 -22767.398 -22917.861 -22917.861 291.07978 291.07978 60913.405 60913.405 -1874.4547 -1874.4547 22000 -22769.733 -22769.733 -22920.676 -22920.676 292.01097 292.01097 60820.014 60820.014 1658.1565 1658.1565 Loop time of 25.884 on 1 procs for 1000 steps with 4000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.634 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.415 | 25.415 | 25.415 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33387 | 0.33387 | 0.33387 | 0.0 | 1.29 Other | | 0.02117 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571534 ave 571534 max 571534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571534 Ave neighs/atom = 142.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.518305716568, Press = 0.463321826831704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22769.733 -22769.733 -22920.676 -22920.676 292.01097 292.01097 60820.014 60820.014 1658.1565 1658.1565 23000 -22765.238 -22765.238 -22913.927 -22913.927 287.64953 287.64953 60923.662 60923.662 -1485.6635 -1485.6635 Loop time of 28.7835 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.742 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.286 | 28.286 | 28.286 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28252 | 0.28252 | 0.28252 | 0.0 | 0.98 Other | | 0.06103 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572034 ave 572034 max 572034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572034 Ave neighs/atom = 143.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.508158517096, Press = 3.06969556598908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22765.238 -22765.238 -22913.927 -22913.927 287.64953 287.64953 60923.662 60923.662 -1485.6635 -1485.6635 24000 -22765.012 -22765.012 -22919.779 -22919.779 299.40756 299.40756 60846.292 60846.292 751.02803 751.02803 Loop time of 27.6824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.690 hours/ns, 36.124 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.159 | 27.159 | 27.159 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20294 | 0.20294 | 0.20294 | 0.0 | 0.73 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28245 | 0.28245 | 0.28245 | 0.0 | 1.02 Other | | 0.03748 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571924 ave 571924 max 571924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571924 Ave neighs/atom = 142.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.522981038758, Press = 1.48727806581342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22765.012 -22765.012 -22919.779 -22919.779 299.40756 299.40756 60846.292 60846.292 751.02803 751.02803 25000 -22766.57 -22766.57 -22918.985 -22918.985 294.8578 294.8578 60863.363 60863.363 307.34125 307.34125 Loop time of 27.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.594 hours/ns, 36.578 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.882 | 26.882 | 26.882 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28295 | 0.28295 | 0.28295 | 0.0 | 1.03 Other | | 0.06105 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571586 ave 571586 max 571586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571586 Ave neighs/atom = 142.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.547625108918, Press = 1.66583840682574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22766.57 -22766.57 -22918.985 -22918.985 294.8578 294.8578 60863.363 60863.363 307.34125 307.34125 26000 -22767.807 -22767.807 -22918.736 -22918.736 291.98239 291.98239 60863.021 60863.021 273.47549 273.47549 Loop time of 27.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.190 ns/day, 7.523 hours/ns, 36.922 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.69 | 26.69 | 26.69 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092879 | 0.092879 | 0.092879 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2811 | 0.2811 | 0.2811 | 0.0 | 1.04 Other | | 0.02056 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571736 ave 571736 max 571736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571736 Ave neighs/atom = 142.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.555022813901, Press = -0.351816576347395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22767.807 -22767.807 -22918.736 -22918.736 291.98239 291.98239 60863.021 60863.021 273.47549 273.47549 27000 -22769.538 -22769.538 -22922.11 -22922.11 295.16116 295.16116 60895.199 60895.199 -1489.9174 -1489.9174 Loop time of 25.8567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.341 ns/day, 7.182 hours/ns, 38.675 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.331 | 25.331 | 25.331 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14682 | 0.14682 | 0.14682 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33739 | 0.33739 | 0.33739 | 0.0 | 1.30 Other | | 0.04124 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571746 ave 571746 max 571746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571746 Ave neighs/atom = 142.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.494630312646, Press = 2.00412246161824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22769.538 -22769.538 -22922.11 -22922.11 295.16116 295.16116 60895.199 60895.199 -1489.9174 -1489.9174 28000 -22768.032 -22768.032 -22920.584 -22920.584 295.12145 295.12145 60841.194 60841.194 920.6893 920.6893 Loop time of 26.193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.299 ns/day, 7.276 hours/ns, 38.178 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.52 | 25.52 | 25.52 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49883 | 0.49883 | 0.49883 | 0.0 | 1.90 Other | | 0.04087 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571430 ave 571430 max 571430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571430 Ave neighs/atom = 142.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438524990866, Press = 2.07588306483035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22768.032 -22768.032 -22920.584 -22920.584 295.12145 295.12145 60841.194 60841.194 920.6893 920.6893 29000 -22767.014 -22767.014 -22918.444 -22918.444 292.95227 292.95227 60934.873 60934.873 -2841.2481 -2841.2481 Loop time of 25.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.103 hours/ns, 39.106 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.065 | 25.065 | 25.065 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31236 | 0.31236 | 0.31236 | 0.0 | 1.22 Other | | 0.06102 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571994 ave 571994 max 571994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571994 Ave neighs/atom = 142.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.359816247028, Press = -1.56479478409785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22767.014 -22767.014 -22918.444 -22918.444 292.95227 292.95227 60934.873 60934.873 -2841.2481 -2841.2481 30000 -22769.804 -22769.804 -22921.837 -22921.837 294.11945 294.11945 60868.381 60868.381 -562.35777 -562.35777 Loop time of 23.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.655 ns/day, 6.567 hours/ns, 42.299 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.194 | 23.194 | 23.194 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25253 | 0.25253 | 0.25253 | 0.0 | 1.07 Other | | 0.07121 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570970 ave 570970 max 570970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570970 Ave neighs/atom = 142.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294159277408, Press = 2.21317441905693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22769.804 -22769.804 -22921.837 -22921.837 294.11945 294.11945 60868.381 60868.381 -562.35777 -562.35777 31000 -22770.778 -22770.778 -22921.598 -22921.598 291.77184 291.77184 60799.174 60799.174 2394.2057 2394.2057 Loop time of 26.7921 on 1 procs for 1000 steps with 4000 atoms Performance: 3.225 ns/day, 7.442 hours/ns, 37.325 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.249 | 26.249 | 26.249 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38884 | 0.38884 | 0.38884 | 0.0 | 1.45 Other | | 0.04085 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571466 ave 571466 max 571466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571466 Ave neighs/atom = 142.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.336682566754, Press = 1.24361113686703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22770.778 -22770.778 -22921.598 -22921.598 291.77184 291.77184 60799.174 60799.174 2394.2057 2394.2057 32000 -22763.834 -22763.834 -22917.175 -22917.175 296.64904 296.64904 60889.81 60889.81 -545.62989 -545.62989 Loop time of 29.7946 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.276 hours/ns, 33.563 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.201 | 29.201 | 29.201 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39002 | 0.39002 | 0.39002 | 0.0 | 1.31 Other | | 0.04125 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572000 ave 572000 max 572000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572000 Ave neighs/atom = 143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.357312246885, Press = 0.857432728517529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22763.834 -22763.834 -22917.175 -22917.175 296.64904 296.64904 60889.81 60889.81 -545.62989 -545.62989 33000 -22770.186 -22770.186 -22919.381 -22919.381 288.62786 288.62786 60877.843 60877.843 -682.4388 -682.4388 Loop time of 30.4927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.833 ns/day, 8.470 hours/ns, 32.795 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.892 | 29.892 | 29.892 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42654 | 0.42654 | 0.42654 | 0.0 | 1.40 Other | | 0.06094 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571688 ave 571688 max 571688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571688 Ave neighs/atom = 142.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377449763065, Press = 1.24738212598178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22770.186 -22770.186 -22919.381 -22919.381 288.62786 288.62786 60877.843 60877.843 -682.4388 -682.4388 34000 -22765.31 -22765.31 -22917.012 -22917.012 293.47667 293.47667 60807.553 60807.553 2787.2125 2787.2125 Loop time of 29.118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.088 hours/ns, 34.343 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.546 | 28.546 | 28.546 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17291 | 0.17291 | 0.17291 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35775 | 0.35775 | 0.35775 | 0.0 | 1.23 Other | | 0.04084 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571270 ave 571270 max 571270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571270 Ave neighs/atom = 142.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424642588113, Press = 3.09117044372572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22765.31 -22765.31 -22917.012 -22917.012 293.47667 293.47667 60807.553 60807.553 2787.2125 2787.2125 35000 -22773.283 -22773.283 -22920.359 -22920.359 284.52882 284.52882 60847.735 60847.735 478.88562 478.88562 Loop time of 28.9463 on 1 procs for 1000 steps with 4000 atoms Performance: 2.985 ns/day, 8.041 hours/ns, 34.547 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.47 | 28.47 | 28.47 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32229 | 0.32229 | 0.32229 | 0.0 | 1.11 Other | | 0.04075 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572226 ave 572226 max 572226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572226 Ave neighs/atom = 143.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.373787269354, Press = 0.17946942473147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22773.283 -22773.283 -22920.359 -22920.359 284.52882 284.52882 60847.735 60847.735 478.88562 478.88562 36000 -22765.765 -22765.765 -22919.408 -22919.408 297.23214 297.23214 60898.553 60898.553 -1456.0892 -1456.0892 Loop time of 28.59 on 1 procs for 1000 steps with 4000 atoms Performance: 3.022 ns/day, 7.942 hours/ns, 34.977 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.112 | 28.112 | 28.112 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076927 | 0.076927 | 0.076927 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38002 | 0.38002 | 0.38002 | 0.0 | 1.33 Other | | 0.02074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571496 ave 571496 max 571496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571496 Ave neighs/atom = 142.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.336972712539, Press = 1.27406623654263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22765.765 -22765.765 -22919.408 -22919.408 297.23214 297.23214 60898.553 60898.553 -1456.0892 -1456.0892 37000 -22776.27 -22776.27 -22923.615 -22923.615 285.04892 285.04892 60822.383 60822.383 1119.3459 1119.3459 Loop time of 26.3993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.273 ns/day, 7.333 hours/ns, 37.880 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.854 | 25.854 | 25.854 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090875 | 0.090875 | 0.090875 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41397 | 0.41397 | 0.41397 | 0.0 | 1.57 Other | | 0.04071 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571100 ave 571100 max 571100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571100 Ave neighs/atom = 142.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.297475831016, Press = 1.98486418551395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22776.27 -22776.27 -22923.615 -22923.615 285.04892 285.04892 60822.383 60822.383 1119.3459 1119.3459 38000 -22768.84 -22768.84 -22920.837 -22920.837 294.04951 294.04951 60875.961 60875.961 -723.00636 -723.00636 Loop time of 28.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.794 hours/ns, 35.640 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.544 | 27.544 | 27.544 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092743 | 0.092743 | 0.092743 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40052 | 0.40052 | 0.40052 | 0.0 | 1.43 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571440 ave 571440 max 571440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571440 Ave neighs/atom = 142.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258931886636, Press = 0.459334023277768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22768.84 -22768.84 -22920.837 -22920.837 294.04951 294.04951 60875.961 60875.961 -723.00636 -723.00636 39000 -22762.119 -22762.119 -22917.355 -22917.355 300.31464 300.31464 60888.991 60888.991 -674.45383 -674.45383 Loop time of 27.9277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.758 hours/ns, 35.807 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.323 | 27.323 | 27.323 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43058 | 0.43058 | 0.43058 | 0.0 | 1.54 Other | | 0.0409 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571428 ave 571428 max 571428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571428 Ave neighs/atom = 142.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.304310189949, Press = 0.875436062684251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22762.119 -22762.119 -22917.355 -22917.355 300.31464 300.31464 60888.991 60888.991 -674.45383 -674.45383 40000 -22770.407 -22770.407 -22920.623 -22920.623 290.60429 290.60429 60914.521 60914.521 -2167.7666 -2167.7666 Loop time of 27.0912 on 1 procs for 1000 steps with 4000 atoms Performance: 3.189 ns/day, 7.525 hours/ns, 36.912 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.556 | 26.556 | 26.556 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 1.33 Other | | 0.04072 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571482 ave 571482 max 571482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571482 Ave neighs/atom = 142.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.317614048406, Press = 1.38044822467185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22770.407 -22770.407 -22920.623 -22920.623 290.60429 290.60429 60914.521 60914.521 -2167.7666 -2167.7666 41000 -22763.845 -22763.845 -22915.546 -22915.546 293.47654 293.47654 60829.543 60829.543 2209.4207 2209.4207 Loop time of 28.1727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.826 hours/ns, 35.495 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.648 | 27.648 | 27.648 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37118 | 0.37118 | 0.37118 | 0.0 | 1.32 Other | | 0.04072 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571034 ave 571034 max 571034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571034 Ave neighs/atom = 142.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.319102287879, Press = 1.42810502662164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22763.845 -22763.845 -22915.546 -22915.546 293.47654 293.47654 60829.543 60829.543 2209.4207 2209.4207 42000 -22768.015 -22768.015 -22916.818 -22916.818 287.86863 287.86863 60925.152 60925.152 -2137.8904 -2137.8904 Loop time of 27.8192 on 1 procs for 1000 steps with 4000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.946 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.381 | 27.381 | 27.381 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27517 | 0.27517 | 0.27517 | 0.0 | 0.99 Other | | 0.05064 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572540 ave 572540 max 572540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572540 Ave neighs/atom = 143.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.36618714841, Press = -0.0867856515942822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22768.015 -22768.015 -22916.818 -22916.818 287.86863 287.86863 60925.152 60925.152 -2137.8904 -2137.8904 43000 -22765.642 -22765.642 -22919.84 -22919.84 298.30776 298.30776 60852.496 60852.496 559.60699 559.60699 Loop time of 26.8509 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.459 hours/ns, 37.243 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.347 | 26.347 | 26.347 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14288 | 0.14288 | 0.14288 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3204 | 0.3204 | 0.3204 | 0.0 | 1.19 Other | | 0.04078 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571362 ave 571362 max 571362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571362 Ave neighs/atom = 142.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37524302228, Press = 0.850654052457876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22765.642 -22765.642 -22919.84 -22919.84 298.30776 298.30776 60852.496 60852.496 559.60699 559.60699 44000 -22767.083 -22767.083 -22921.173 -22921.173 298.09752 298.09752 60856.978 60856.978 158.33275 158.33275 Loop time of 26.5154 on 1 procs for 1000 steps with 4000 atoms Performance: 3.258 ns/day, 7.365 hours/ns, 37.714 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.95 | 25.95 | 25.95 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.39 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41992 | 0.41992 | 0.41992 | 0.0 | 1.58 Other | | 0.04072 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571710 ave 571710 max 571710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571710 Ave neighs/atom = 142.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387739066883, Press = 1.10616914922853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22767.083 -22767.083 -22921.173 -22921.173 298.09752 298.09752 60856.978 60856.978 158.33275 158.33275 45000 -22768.428 -22768.428 -22920.776 -22920.776 294.72625 294.72625 60844.915 60844.915 671.05 671.05 Loop time of 22.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 3.762 ns/day, 6.380 hours/ns, 43.540 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.414 | 22.414 | 22.414 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41976 | 0.41976 | 0.41976 | 0.0 | 1.83 Other | | 0.02067 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571626 ave 571626 max 571626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571626 Ave neighs/atom = 142.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.351957362663, Press = 1.35584852116977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22768.428 -22768.428 -22920.776 -22920.776 294.72625 294.72625 60844.915 60844.915 671.05 671.05 46000 -22768.134 -22768.134 -22916.016 -22916.016 286.08816 286.08816 60924.076 60924.076 -2003.3944 -2003.3944 Loop time of 23.7727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.634 ns/day, 6.604 hours/ns, 42.065 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.167 | 23.167 | 23.167 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17358 | 0.17358 | 0.17358 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36088 | 0.36088 | 0.36088 | 0.0 | 1.52 Other | | 0.07095 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571496 ave 571496 max 571496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571496 Ave neighs/atom = 142.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.323701413614, Press = 1.04396864895982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22768.134 -22768.134 -22916.016 -22916.016 286.08816 286.08816 60924.076 60924.076 -2003.3944 -2003.3944 47000 -22770.525 -22770.525 -22920.553 -22920.553 290.23887 290.23887 60820.814 60820.814 1836.3528 1836.3528 Loop time of 23.6743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.650 ns/day, 6.576 hours/ns, 42.240 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.201 | 23.201 | 23.201 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3201 | 0.3201 | 0.3201 | 0.0 | 1.35 Other | | 0.02092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571646 ave 571646 max 571646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571646 Ave neighs/atom = 142.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.306027673582, Press = 1.31334868462868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22770.525 -22770.525 -22920.553 -22920.553 290.23887 290.23887 60820.814 60820.814 1836.3528 1836.3528 48000 -22768.139 -22768.139 -22916.57 -22916.57 287.15001 287.15001 60892.509 60892.509 -663.47108 -663.47108 Loop time of 23.7814 on 1 procs for 1000 steps with 4000 atoms Performance: 3.633 ns/day, 6.606 hours/ns, 42.050 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.317 | 23.317 | 23.317 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07304 | 0.07304 | 0.07304 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36033 | 0.36033 | 0.36033 | 0.0 | 1.52 Other | | 0.03105 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571914 ave 571914 max 571914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571914 Ave neighs/atom = 142.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 60866.4190725763 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0