# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.147414512932301*${_u_distance} variable latticeconst_converted equal 3.147414512932301*1 lattice bcc ${latticeconst_converted} lattice bcc 3.1474145129323 Lattice spacing in x,y,z = 3.14741 3.14741 3.14741 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4741 31.4741 31.4741) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000342846 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31178.9746672538 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*1*${_u_distance}) variable V0_metal equal 31178.9746672538/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31178.9746672538*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31178.9746672538 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13777.827 -13777.827 -13858.742 -13858.742 313.15 313.15 31178.975 31178.975 2771.9663 2771.9663 1000 -13693.896 -13693.896 -13774.725 -13774.725 312.81863 312.81863 31347.812 31347.812 -6109.1541 -6109.1541 Loop time of 8.35035 on 1 procs for 1000 steps with 2000 atoms Performance: 10.347 ns/day, 2.320 hours/ns, 119.755 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2074 | 8.2074 | 8.2074 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047514 | 0.047514 | 0.047514 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.083674 | 0.083674 | 0.083674 | 0.0 | 1.00 Other | | 0.01175 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13693.896 -13693.896 -13774.725 -13774.725 312.81863 312.81863 31347.812 31347.812 -6109.1541 -6109.1541 2000 -13693.72 -13693.72 -13780.101 -13780.101 334.30524 334.30524 31273.139 31273.139 1490.261 1490.261 Loop time of 12.0252 on 1 procs for 1000 steps with 2000 atoms Performance: 7.185 ns/day, 3.340 hours/ns, 83.159 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.818 | 11.818 | 11.818 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071707 | 0.071707 | 0.071707 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.86 Other | | 0.03177 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305236 ave 305236 max 305236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305236 Ave neighs/atom = 152.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13693.72 -13693.72 -13780.101 -13780.101 334.30524 334.30524 31273.139 31273.139 1490.261 1490.261 3000 -13695.794 -13695.794 -13776.982 -13776.982 314.20686 314.20686 31312.444 31312.444 -2314.3109 -2314.3109 Loop time of 12.4605 on 1 procs for 1000 steps with 2000 atoms Performance: 6.934 ns/day, 3.461 hours/ns, 80.254 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.272 | 12.272 | 12.272 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052082 | 0.052082 | 0.052082 | 0.0 | 0.42 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.84 Other | | 0.03186 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307510 ave 307510 max 307510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307510 Ave neighs/atom = 153.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13695.794 -13695.794 -13776.982 -13776.982 314.20686 314.20686 31312.444 31312.444 -2314.3109 -2314.3109 4000 -13692.573 -13692.573 -13779.925 -13779.925 338.05935 338.05935 31304.94 31304.94 -1593.0352 -1593.0352 Loop time of 13.0378 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.622 hours/ns, 76.700 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.673 | 12.673 | 12.673 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.86 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20682 | 0.20682 | 0.20682 | 0.0 | 1.59 Other | | 0.04562 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306100 ave 306100 max 306100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306100 Ave neighs/atom = 153.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13692.573 -13692.573 -13779.925 -13779.925 338.05935 338.05935 31304.94 31304.94 -1593.0352 -1593.0352 5000 -13696.656 -13696.656 -13774.727 -13774.727 302.14205 302.14205 31271.945 31271.945 2012.846 2012.846 Loop time of 14.4785 on 1 procs for 1000 steps with 2000 atoms Performance: 5.967 ns/day, 4.022 hours/ns, 69.068 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.204 | 14.204 | 14.204 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068368 | 0.068368 | 0.068368 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17368 | 0.17368 | 0.17368 | 0.0 | 1.20 Other | | 0.03197 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306654 ave 306654 max 306654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306654 Ave neighs/atom = 153.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 308.671164446383, Press = -24.7527883073821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13696.656 -13696.656 -13774.727 -13774.727 302.14205 302.14205 31271.945 31271.945 2012.846 2012.846 6000 -13694.1 -13694.1 -13775.367 -13775.367 314.5119 314.5119 31306.644 31306.644 -1451.612 -1451.612 Loop time of 14.8568 on 1 procs for 1000 steps with 2000 atoms Performance: 5.816 ns/day, 4.127 hours/ns, 67.309 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.587 | 14.587 | 14.587 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.73 Other | | 0.05207 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307464 ave 307464 max 307464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307464 Ave neighs/atom = 153.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.644553631377, Press = -122.042556641424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13694.1 -13694.1 -13775.367 -13775.367 314.5119 314.5119 31306.644 31306.644 -1451.612 -1451.612 7000 -13695.989 -13695.989 -13776.614 -13776.614 312.02375 312.02375 31305.297 31305.297 -1603.8703 -1603.8703 Loop time of 15.1012 on 1 procs for 1000 steps with 2000 atoms Performance: 5.721 ns/day, 4.195 hours/ns, 66.220 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.807 | 14.807 | 14.807 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053113 | 0.053113 | 0.053113 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22858 | 0.22858 | 0.22858 | 0.0 | 1.51 Other | | 0.012 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306596 ave 306596 max 306596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306596 Ave neighs/atom = 153.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.109152211655, Press = 10.7411347280099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13695.989 -13695.989 -13776.614 -13776.614 312.02375 312.02375 31305.297 31305.297 -1603.8703 -1603.8703 8000 -13692.962 -13692.962 -13773.111 -13773.111 310.18595 310.18595 31257.904 31257.904 3627.473 3627.473 Loop time of 15.5128 on 1 procs for 1000 steps with 2000 atoms Performance: 5.570 ns/day, 4.309 hours/ns, 64.463 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.15 | 15.15 | 15.15 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03246 | 0.03246 | 0.03246 | 0.0 | 0.21 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.31805 | 0.31805 | 0.31805 | 0.0 | 2.05 Other | | 0.01191 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306422 ave 306422 max 306422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306422 Ave neighs/atom = 153.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198767374744, Press = -23.4396235601551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13692.962 -13692.962 -13773.111 -13773.111 310.18595 310.18595 31257.904 31257.904 3627.473 3627.473 9000 -13694.341 -13694.341 -13775.898 -13775.898 315.63402 315.63402 31317 31317 -2978.6601 -2978.6601 Loop time of 15.0256 on 1 procs for 1000 steps with 2000 atoms Performance: 5.750 ns/day, 4.174 hours/ns, 66.553 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.582 | 14.582 | 14.582 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28903 | 0.28903 | 0.28903 | 0.0 | 1.92 Other | | 0.03224 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307898 ave 307898 max 307898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307898 Ave neighs/atom = 153.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.575475176947, Press = -26.3424196044379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13694.341 -13694.341 -13775.898 -13775.898 315.63402 315.63402 31317 31317 -2978.6601 -2978.6601 10000 -13694.597 -13694.597 -13772.586 -13772.586 301.82466 301.82466 31305.748 31305.748 -1252.4897 -1252.4897 Loop time of 14.9263 on 1 procs for 1000 steps with 2000 atoms Performance: 5.788 ns/day, 4.146 hours/ns, 66.996 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.578 | 14.578 | 14.578 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 1.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.18717 | 0.18717 | 0.18717 | 0.0 | 1.25 Other | | 0.0121 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306006 ave 306006 max 306006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306006 Ave neighs/atom = 153.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.993180535427, Press = -7.26170974009587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13694.597 -13694.597 -13772.586 -13772.586 301.82466 301.82466 31305.748 31305.748 -1252.4897 -1252.4897 11000 -13696.748 -13696.748 -13774.113 -13774.113 299.4113 299.4113 31256.238 31256.238 3598.3013 3598.3013 Loop time of 15.4966 on 1 procs for 1000 steps with 2000 atoms Performance: 5.575 ns/day, 4.305 hours/ns, 64.530 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.095 | 15.095 | 15.095 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21738 | 0.21738 | 0.21738 | 0.0 | 1.40 Other | | 0.07204 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306626 ave 306626 max 306626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306626 Ave neighs/atom = 153.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.956106441348, Press = -11.4918589498119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13696.748 -13696.748 -13774.113 -13774.113 299.4113 299.4113 31256.238 31256.238 3598.3013 3598.3013 12000 -13690.478 -13690.478 -13774.651 -13774.651 325.75677 325.75677 31325.895 31325.895 -3579.3983 -3579.3983 Loop time of 16.7503 on 1 procs for 1000 steps with 2000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.701 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.368 | 16.368 | 16.368 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24709 | 0.24709 | 0.24709 | 0.0 | 1.48 Other | | 0.03199 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307876 ave 307876 max 307876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307876 Ave neighs/atom = 153.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.944425446818, Press = -11.9415690543093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13690.478 -13690.478 -13774.651 -13774.651 325.75677 325.75677 31325.895 31325.895 -3579.3983 -3579.3983 13000 -13696.089 -13696.089 -13777.397 -13777.397 314.66776 314.66776 31270.772 31270.772 1620.4694 1620.4694 Loop time of 17.371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.974 ns/day, 4.825 hours/ns, 57.567 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.988 | 16.988 | 16.988 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07289 | 0.07289 | 0.07289 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29796 | 0.29796 | 0.29796 | 0.0 | 1.72 Other | | 0.01197 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305866 ave 305866 max 305866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305866 Ave neighs/atom = 152.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.064530672061, Press = -7.05339330831404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13696.089 -13696.089 -13777.397 -13777.397 314.66776 314.66776 31270.772 31270.772 1620.4694 1620.4694 14000 -13694.335 -13694.335 -13773.309 -13773.309 305.63789 305.63789 31303.121 31303.121 -1122.4586 -1122.4586 Loop time of 17.2411 on 1 procs for 1000 steps with 2000 atoms Performance: 5.011 ns/day, 4.789 hours/ns, 58.001 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.34414 | 0.34414 | 0.34414 | 0.0 | 2.00 Other | | 0.03184 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307458 ave 307458 max 307458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307458 Ave neighs/atom = 153.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.051384726136, Press = -9.16614665620114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13694.335 -13694.335 -13773.309 -13773.309 305.63789 305.63789 31303.121 31303.121 -1122.4586 -1122.4586 15000 -13694.904 -13694.904 -13775.767 -13775.767 312.94883 312.94883 31283.649 31283.649 410.71652 410.71652 Loop time of 17.294 on 1 procs for 1000 steps with 2000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.823 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.902 | 16.902 | 16.902 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092844 | 0.092844 | 0.092844 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2672 | 0.2672 | 0.2672 | 0.0 | 1.55 Other | | 0.03193 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306616 ave 306616 max 306616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306616 Ave neighs/atom = 153.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.913518328547, Press = -5.80084122828701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13694.904 -13694.904 -13775.767 -13775.767 312.94883 312.94883 31283.649 31283.649 410.71652 410.71652 16000 -13692.952 -13692.952 -13774.405 -13774.405 315.23106 315.23106 31316.542 31316.542 -2540.6973 -2540.6973 Loop time of 17.3924 on 1 procs for 1000 steps with 2000 atoms Performance: 4.968 ns/day, 4.831 hours/ns, 57.496 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.023 | 17.023 | 17.023 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07281 | 0.07281 | 0.07281 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22445 | 0.22445 | 0.22445 | 0.0 | 1.29 Other | | 0.07211 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306988 ave 306988 max 306988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306988 Ave neighs/atom = 153.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.835196565838, Press = -2.2604039814413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13692.952 -13692.952 -13774.405 -13774.405 315.23106 315.23106 31316.542 31316.542 -2540.6973 -2540.6973 17000 -13696.885 -13696.885 -13775.742 -13775.742 305.18492 305.18492 31233.3 31233.3 6028.107 6028.107 Loop time of 17.281 on 1 procs for 1000 steps with 2000 atoms Performance: 5.000 ns/day, 4.800 hours/ns, 57.867 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.888 | 16.888 | 16.888 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.247 | 0.247 | 0.247 | 0.0 | 1.43 Other | | 0.03199 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306148 ave 306148 max 306148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306148 Ave neighs/atom = 153.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.577053548156, Press = -6.33818919390972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13696.885 -13696.885 -13775.742 -13775.742 305.18492 305.18492 31233.3 31233.3 6028.107 6028.107 18000 -13693.511 -13693.511 -13773.446 -13773.446 309.35651 309.35651 31308.972 31308.972 -1782.8945 -1782.8945 Loop time of 16.9624 on 1 procs for 1000 steps with 2000 atoms Performance: 5.094 ns/day, 4.712 hours/ns, 58.954 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.661 | 16.661 | 16.661 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062635 | 0.062635 | 0.062635 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20642 | 0.20642 | 0.20642 | 0.0 | 1.22 Other | | 0.03196 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308742 ave 308742 max 308742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308742 Ave neighs/atom = 154.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.591702682184, Press = -6.01682686767226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13693.511 -13693.511 -13773.446 -13773.446 309.35651 309.35651 31308.972 31308.972 -1782.8945 -1782.8945 19000 -13696.175 -13696.175 -13777.692 -13777.692 315.48084 315.48084 31273.159 31273.159 1623.2962 1623.2962 Loop time of 16.5015 on 1 procs for 1000 steps with 2000 atoms Performance: 5.236 ns/day, 4.584 hours/ns, 60.600 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.091 | 16.091 | 16.091 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092511 | 0.092511 | 0.092511 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24615 | 0.24615 | 0.24615 | 0.0 | 1.49 Other | | 0.07222 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306368 ave 306368 max 306368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306368 Ave neighs/atom = 153.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.703222188457, Press = -3.31797868297794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13696.175 -13696.175 -13777.692 -13777.692 315.48084 315.48084 31273.159 31273.159 1623.2962 1623.2962 20000 -13692.724 -13692.724 -13776.522 -13776.522 324.30782 324.30782 31311.816 31311.816 -2359.1591 -2359.1591 Loop time of 15.16 on 1 procs for 1000 steps with 2000 atoms Performance: 5.699 ns/day, 4.211 hours/ns, 65.963 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092423 | 0.092423 | 0.092423 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27589 | 0.27589 | 0.27589 | 0.0 | 1.82 Other | | 0.01187 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307608 ave 307608 max 307608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307608 Ave neighs/atom = 153.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.705835532074, Press = -4.01211127027788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13692.724 -13692.724 -13776.522 -13776.522 324.30782 324.30782 31311.816 31311.816 -2359.1591 -2359.1591 21000 -13694.997 -13694.997 -13777.622 -13777.622 319.7662 319.7662 31230.161 31230.161 6353.5267 6353.5267 Loop time of 14.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 6.008 ns/day, 3.995 hours/ns, 69.532 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.95 | 13.95 | 13.95 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092937 | 0.092937 | 0.092937 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30692 | 0.30692 | 0.30692 | 0.0 | 2.13 Other | | 0.03214 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306406 ave 306406 max 306406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306406 Ave neighs/atom = 153.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.748821912605, Press = 1.27036502959966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13694.997 -13694.997 -13777.622 -13777.622 319.7662 319.7662 31230.161 31230.161 6353.5267 6353.5267 22000 -13696.553 -13696.553 -13777.733 -13777.733 314.1785 314.1785 31310.968 31310.968 -2589.5984 -2589.5984 Loop time of 14.9711 on 1 procs for 1000 steps with 2000 atoms Performance: 5.771 ns/day, 4.159 hours/ns, 66.796 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.679 | 14.679 | 14.679 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093164 | 0.093164 | 0.093164 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18705 | 0.18705 | 0.18705 | 0.0 | 1.25 Other | | 0.01219 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308776 ave 308776 max 308776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308776 Ave neighs/atom = 154.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.812378517858, Press = -5.38336704039161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13696.553 -13696.553 -13777.733 -13777.733 314.1785 314.1785 31310.968 31310.968 -2589.5984 -2589.5984 23000 -13692.515 -13692.515 -13775.157 -13775.157 319.83316 319.83316 31272.87 31272.87 2017.2976 2017.2976 Loop time of 15.669 on 1 procs for 1000 steps with 2000 atoms Performance: 5.514 ns/day, 4.353 hours/ns, 63.820 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.398 | 15.398 | 15.398 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052404 | 0.052404 | 0.052404 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20611 | 0.20611 | 0.20611 | 0.0 | 1.32 Other | | 0.01202 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306122 ave 306122 max 306122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306122 Ave neighs/atom = 153.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.773499406575, Press = -2.61163500501847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13692.515 -13692.515 -13775.157 -13775.157 319.83316 319.83316 31272.87 31272.87 2017.2976 2017.2976 24000 -13693.438 -13693.438 -13774.877 -13774.877 315.17709 315.17709 31302.718 31302.718 -1266.4397 -1266.4397 Loop time of 13.8481 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.212 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.497 | 13.497 | 13.497 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072117 | 0.072117 | 0.072117 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26659 | 0.26659 | 0.26659 | 0.0 | 1.93 Other | | 0.01185 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307396 ave 307396 max 307396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307396 Ave neighs/atom = 153.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.727638756089, Press = -4.48352853244683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13693.438 -13693.438 -13774.877 -13774.877 315.17709 315.17709 31302.718 31302.718 -1266.4397 -1266.4397 25000 -13691.688 -13691.688 -13773.864 -13773.864 318.03023 318.03023 31287.632 31287.632 793.76742 793.76742 Loop time of 14.8715 on 1 procs for 1000 steps with 2000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.243 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.415 | 14.415 | 14.415 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 0.92 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26703 | 0.26703 | 0.26703 | 0.0 | 1.80 Other | | 0.05204 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306532 ave 306532 max 306532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306532 Ave neighs/atom = 153.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.831971083646, Press = -1.43806199756632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13691.688 -13691.688 -13773.864 -13773.864 318.03023 318.03023 31287.632 31287.632 793.76742 793.76742 26000 -13693.864 -13693.864 -13776.133 -13776.133 318.38837 318.38837 31277.168 31277.168 1352.3954 1352.3954 Loop time of 14.5378 on 1 procs for 1000 steps with 2000 atoms Performance: 5.943 ns/day, 4.038 hours/ns, 68.786 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.196 | 14.196 | 14.196 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17672 | 0.17672 | 0.17672 | 0.0 | 1.22 Other | | 0.03218 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306976 ave 306976 max 306976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306976 Ave neighs/atom = 153.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.84120015285, Press = -7.20504323063254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13693.864 -13693.864 -13776.133 -13776.133 318.38837 318.38837 31277.168 31277.168 1352.3954 1352.3954 27000 -13695.674 -13695.674 -13775.499 -13775.499 308.93258 308.93258 31313.003 31313.003 -2339.7568 -2339.7568 Loop time of 13.8595 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.153 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.449 | 13.449 | 13.449 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072241 | 0.072241 | 0.072241 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28605 | 0.28605 | 0.28605 | 0.0 | 2.06 Other | | 0.05202 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307338 ave 307338 max 307338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307338 Ave neighs/atom = 153.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.954836085968, Press = -0.109657437895577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13695.674 -13695.674 -13775.499 -13775.499 308.93258 308.93258 31313.003 31313.003 -2339.7568 -2339.7568 28000 -13691.711 -13691.711 -13773.441 -13773.441 316.30128 316.30128 31280.183 31280.183 1217.294 1217.294 Loop time of 13.6769 on 1 procs for 1000 steps with 2000 atoms Performance: 6.317 ns/day, 3.799 hours/ns, 73.116 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.335 | 13.335 | 13.335 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092604 | 0.092604 | 0.092604 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21685 | 0.21685 | 0.21685 | 0.0 | 1.59 Other | | 0.03189 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306300 ave 306300 max 306300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306300 Ave neighs/atom = 153.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.940497479547, Press = -3.06600542880302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13691.711 -13691.711 -13773.441 -13773.441 316.30128 316.30128 31280.183 31280.183 1217.294 1217.294 29000 -13694.293 -13694.293 -13773.553 -13773.553 306.74375 306.74375 31279.899 31279.899 1334.93 1334.93 Loop time of 14.0871 on 1 procs for 1000 steps with 2000 atoms Performance: 6.133 ns/day, 3.913 hours/ns, 70.987 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.702 | 13.702 | 13.702 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072432 | 0.072432 | 0.072432 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26608 | 0.26608 | 0.26608 | 0.0 | 1.89 Other | | 0.04631 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307176 ave 307176 max 307176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307176 Ave neighs/atom = 153.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.930906713036, Press = -1.29847491734736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13694.293 -13694.293 -13773.553 -13773.553 306.74375 306.74375 31279.899 31279.899 1334.93 1334.93 30000 -13694.274 -13694.274 -13774.977 -13774.977 312.33242 312.33242 31313.677 31313.677 -2453.1341 -2453.1341 Loop time of 13.8291 on 1 procs for 1000 steps with 2000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.311 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.579 | 13.579 | 13.579 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092158 | 0.092158 | 0.092158 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14592 | 0.14592 | 0.14592 | 0.0 | 1.06 Other | | 0.01181 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307272 ave 307272 max 307272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307272 Ave neighs/atom = 153.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.803055935889, Press = -4.58007691111744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13694.274 -13694.274 -13774.977 -13774.977 312.33242 312.33242 31313.677 31313.677 -2453.1341 -2453.1341 31000 -13698.013 -13698.013 -13777.785 -13777.785 308.72903 308.72903 31283.356 31283.356 424.93638 424.93638 Loop time of 14.2546 on 1 procs for 1000 steps with 2000 atoms Performance: 6.061 ns/day, 3.960 hours/ns, 70.153 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.864 | 13.864 | 13.864 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072337 | 0.072337 | 0.072337 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26658 | 0.26658 | 0.26658 | 0.0 | 1.87 Other | | 0.05189 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306342 ave 306342 max 306342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306342 Ave neighs/atom = 153.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.71688037091, Press = 0.660946749722353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13698.013 -13698.013 -13777.785 -13777.785 308.72903 308.72903 31283.356 31283.356 424.93638 424.93638 32000 -13693.458 -13693.458 -13774.607 -13774.607 314.05521 314.05521 31280.702 31280.702 1213.5781 1213.5781 Loop time of 13.0405 on 1 procs for 1000 steps with 2000 atoms Performance: 6.626 ns/day, 3.622 hours/ns, 76.684 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.526 | 12.526 | 12.526 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 1.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3203 | 0.3203 | 0.3203 | 0.0 | 2.46 Other | | 0.05196 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307218 ave 307218 max 307218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307218 Ave neighs/atom = 153.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.643964350479, Press = -2.69469390174881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13693.458 -13693.458 -13774.607 -13774.607 314.05521 314.05521 31280.702 31280.702 1213.5781 1213.5781 33000 -13695.053 -13695.053 -13775.472 -13775.472 311.22983 311.22983 31296.094 31296.094 -683.32199 -683.32199 Loop time of 13.9481 on 1 procs for 1000 steps with 2000 atoms Performance: 6.194 ns/day, 3.874 hours/ns, 71.694 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.717 | 13.717 | 13.717 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072826 | 0.072826 | 0.072826 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14623 | 0.14623 | 0.14623 | 0.0 | 1.05 Other | | 0.01201 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307156 ave 307156 max 307156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307156 Ave neighs/atom = 153.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.622895940012, Press = -2.50172671084753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13695.053 -13695.053 -13775.472 -13775.472 311.22983 311.22983 31296.094 31296.094 -683.32199 -683.32199 34000 -13693.06 -13693.06 -13775.863 -13775.863 320.45539 320.45539 31300.183 31300.183 -936.1805 -936.1805 Loop time of 13.6949 on 1 procs for 1000 steps with 2000 atoms Performance: 6.309 ns/day, 3.804 hours/ns, 73.020 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092621 | 0.092621 | 0.092621 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24642 | 0.24642 | 0.24642 | 0.0 | 1.80 Other | | 0.05214 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306664 ave 306664 max 306664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306664 Ave neighs/atom = 153.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.61451745006, Press = -1.00019773394819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13693.06 -13693.06 -13775.863 -13775.863 320.45539 320.45539 31300.183 31300.183 -936.1805 -936.1805 35000 -13693.116 -13693.116 -13775.177 -13775.177 317.58486 317.58486 31286.922 31286.922 517.81028 517.81028 Loop time of 13.7757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.272 ns/day, 3.827 hours/ns, 72.592 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.452 | 13.452 | 13.452 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05212 | 0.05212 | 0.05212 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22014 | 0.22014 | 0.22014 | 0.0 | 1.60 Other | | 0.05175 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306706 ave 306706 max 306706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306706 Ave neighs/atom = 153.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.614625721461, Press = -2.77572351314711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13693.116 -13693.116 -13775.177 -13775.177 317.58486 317.58486 31286.922 31286.922 517.81028 517.81028 36000 -13695.888 -13695.888 -13774.664 -13774.664 304.87091 304.87091 31320.204 31320.204 -3055.2868 -3055.2868 Loop time of 13.5708 on 1 procs for 1000 steps with 2000 atoms Performance: 6.367 ns/day, 3.770 hours/ns, 73.688 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072262 | 0.072262 | 0.072262 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 1.07 Other | | 0.01183 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306920 ave 306920 max 306920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306920 Ave neighs/atom = 153.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.673105908903, Press = -2.3074845945252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13695.888 -13695.888 -13774.664 -13774.664 304.87091 304.87091 31320.204 31320.204 -3055.2868 -3055.2868 37000 -13695.272 -13695.272 -13775.281 -13775.281 309.64514 309.64514 31259.233 31259.233 3394.6859 3394.6859 Loop time of 12.9493 on 1 procs for 1000 steps with 2000 atoms Performance: 6.672 ns/day, 3.597 hours/ns, 77.224 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.586 | 12.586 | 12.586 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082525 | 0.082525 | 0.082525 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22924 | 0.22924 | 0.22924 | 0.0 | 1.77 Other | | 0.05155 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305778 ave 305778 max 305778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305778 Ave neighs/atom = 152.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.6969130333, Press = 0.0813213935510233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13695.272 -13695.272 -13775.281 -13775.281 309.64514 309.64514 31259.233 31259.233 3394.6859 3394.6859 38000 -13698.03 -13698.03 -13776.642 -13776.642 304.23449 304.23449 31301.265 31301.265 -1300.8489 -1300.8489 Loop time of 12.7316 on 1 procs for 1000 steps with 2000 atoms Performance: 6.786 ns/day, 3.537 hours/ns, 78.545 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056358 | 0.056358 | 0.056358 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13639 | 0.13639 | 0.13639 | 0.0 | 1.07 Other | | 0.02184 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307930 ave 307930 max 307930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307930 Ave neighs/atom = 153.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.69612536787, Press = -3.15759398538923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13698.03 -13698.03 -13776.642 -13776.642 304.23449 304.23449 31301.265 31301.265 -1300.8489 -1300.8489 39000 -13694.98 -13694.98 -13777.121 -13777.121 317.89525 317.89525 31281.884 31281.884 863.06926 863.06926 Loop time of 13.0855 on 1 procs for 1000 steps with 2000 atoms Performance: 6.603 ns/day, 3.635 hours/ns, 76.421 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.75 | 12.75 | 12.75 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052576 | 0.052576 | 0.052576 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25056 | 0.25056 | 0.25056 | 0.0 | 1.91 Other | | 0.03195 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306544 ave 306544 max 306544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306544 Ave neighs/atom = 153.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.56553964122, Press = -0.316597654126249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13694.98 -13694.98 -13777.121 -13777.121 317.89525 317.89525 31281.884 31281.884 863.06926 863.06926 40000 -13694.541 -13694.541 -13775.191 -13775.191 312.12202 312.12202 31293.204 31293.204 -108.86963 -108.86963 Loop time of 13.4185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.524 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.167 | 13.167 | 13.167 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09235 | 0.09235 | 0.09235 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.95 Other | | 0.03176 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307200 ave 307200 max 307200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307200 Ave neighs/atom = 153.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.543509098847, Press = -2.56897844081308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13694.541 -13694.541 -13775.191 -13775.191 312.12202 312.12202 31293.204 31293.204 -108.86963 -108.86963 41000 -13693.85 -13693.85 -13775.564 -13775.564 316.24331 316.24331 31291.887 31291.887 -67.094016 -67.094016 Loop time of 13.3069 on 1 procs for 1000 steps with 2000 atoms Performance: 6.493 ns/day, 3.696 hours/ns, 75.149 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.986 | 12.986 | 12.986 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.92 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16648 | 0.16648 | 0.16648 | 0.0 | 1.25 Other | | 0.03192 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307108 ave 307108 max 307108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307108 Ave neighs/atom = 153.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.533749649584, Press = -1.20437806342437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13693.85 -13693.85 -13775.564 -13775.564 316.24331 316.24331 31291.887 31291.887 -67.094016 -67.094016 42000 -13696.013 -13696.013 -13774.283 -13774.283 302.91427 302.91427 31293.051 31293.051 -91.753568 -91.753568 Loop time of 13.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.498 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.775 | 12.775 | 12.775 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072251 | 0.072251 | 0.072251 | 0.0 | 0.55 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2127 | 0.2127 | 0.2127 | 0.0 | 1.63 Other | | 0.01228 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306846 ave 306846 max 306846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306846 Ave neighs/atom = 153.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.56985476, Press = -1.1073540649632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13696.013 -13696.013 -13774.283 -13774.283 302.91427 302.91427 31293.051 31293.051 -91.753568 -91.753568 43000 -13691.935 -13691.935 -13774.557 -13774.557 319.75233 319.75233 31286.169 31286.169 777.6066 777.6066 Loop time of 13.1884 on 1 procs for 1000 steps with 2000 atoms Performance: 6.551 ns/day, 3.663 hours/ns, 75.824 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.764 | 12.764 | 12.764 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27666 | 0.27666 | 0.27666 | 0.0 | 2.10 Other | | 0.03187 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306892 ave 306892 max 306892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306892 Ave neighs/atom = 153.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.615679750957, Press = -2.48364857575443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13691.935 -13691.935 -13774.557 -13774.557 319.75233 319.75233 31286.169 31286.169 777.6066 777.6066 44000 -13694.964 -13694.964 -13776.235 -13776.235 314.52684 314.52684 31305.455 31305.455 -1454.0529 -1454.0529 Loop time of 12.0241 on 1 procs for 1000 steps with 2000 atoms Performance: 7.186 ns/day, 3.340 hours/ns, 83.166 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085325 | 0.085325 | 0.085325 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14626 | 0.14626 | 0.14626 | 0.0 | 1.22 Other | | 0.01174 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307220 ave 307220 max 307220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307220 Ave neighs/atom = 153.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.609581722328, Press = -1.41474467456549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13694.964 -13694.964 -13776.235 -13776.235 314.52684 314.52684 31305.455 31305.455 -1454.0529 -1454.0529 45000 -13693.176 -13693.176 -13776.151 -13776.151 321.12123 321.12123 31273.874 31273.874 1822.7039 1822.7039 Loop time of 12.155 on 1 procs for 1000 steps with 2000 atoms Performance: 7.108 ns/day, 3.376 hours/ns, 82.271 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.841 | 11.841 | 11.841 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20019 | 0.20019 | 0.20019 | 0.0 | 1.65 Other | | 0.01197 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306510 ave 306510 max 306510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306510 Ave neighs/atom = 153.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.592873434627, Press = -2.0523387582632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13693.176 -13693.176 -13776.151 -13776.151 321.12123 321.12123 31273.874 31273.874 1822.7039 1822.7039 46000 -13696.451 -13696.451 -13774.233 -13774.233 301.02683 301.02683 31326.084 31326.084 -3731.0848 -3731.0848 Loop time of 11.5156 on 1 procs for 1000 steps with 2000 atoms Performance: 7.503 ns/day, 3.199 hours/ns, 86.839 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.367 | 11.367 | 11.367 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031795 | 0.031795 | 0.031795 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085256 | 0.085256 | 0.085256 | 0.0 | 0.74 Other | | 0.03165 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307472 ave 307472 max 307472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307472 Ave neighs/atom = 153.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.54814101697, Press = -0.936440849410029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13696.451 -13696.451 -13774.233 -13774.233 301.02683 301.02683 31326.084 31326.084 -3731.0848 -3731.0848 47000 -13691.76 -13691.76 -13776.855 -13776.855 329.32694 329.32694 31259.011 31259.011 3450.8132 3450.8132 Loop time of 12.5904 on 1 procs for 1000 steps with 2000 atoms Performance: 6.862 ns/day, 3.497 hours/ns, 79.426 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.42 | 12.42 | 12.42 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03194 | 0.03194 | 0.03194 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12615 | 0.12615 | 0.12615 | 0.0 | 1.00 Other | | 0.01184 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306004 ave 306004 max 306004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306004 Ave neighs/atom = 153.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.546127260178, Press = -0.950550740858474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13691.76 -13691.76 -13776.855 -13776.855 329.32694 329.32694 31259.011 31259.011 3450.8132 3450.8132 48000 -13695.729 -13695.729 -13774.921 -13774.921 306.48087 306.48087 31299.997 31299.997 -967.12902 -967.12902 Loop time of 12.7374 on 1 procs for 1000 steps with 2000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.509 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.418 | 12.418 | 12.418 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07193 | 0.07193 | 0.07193 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23581 | 0.23581 | 0.23581 | 0.0 | 1.85 Other | | 0.01169 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308006 ave 308006 max 308006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308006 Ave neighs/atom = 154.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.553732650161, Press = -1.78603741498453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13695.729 -13695.729 -13774.921 -13774.921 306.48087 306.48087 31299.997 31299.997 -967.12902 -967.12902 49000 -13690.827 -13690.827 -13772.294 -13772.294 315.28552 315.28552 31291.688 31291.688 417.52412 417.52412 Loop time of 11.4913 on 1 procs for 1000 steps with 2000 atoms Performance: 7.519 ns/day, 3.192 hours/ns, 87.022 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072251 | 0.072251 | 0.072251 | 0.0 | 0.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.086317 | 0.086317 | 0.086317 | 0.0 | 0.75 Other | | 0.03184 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306616 ave 306616 max 306616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306616 Ave neighs/atom = 153.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.574095321336, Press = -0.603064011339172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13690.827 -13690.827 -13772.294 -13772.294 315.28552 315.28552 31291.688 31291.688 417.52412 417.52412 50000 -13695.672 -13695.672 -13775.104 -13775.104 307.40908 307.40908 31283.242 31283.242 774.23886 774.23886 Loop time of 11.4703 on 1 procs for 1000 steps with 2000 atoms Performance: 7.533 ns/day, 3.186 hours/ns, 87.182 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072375 | 0.072375 | 0.072375 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16664 | 0.16664 | 0.16664 | 0.0 | 1.45 Other | | 0.03168 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306748 ave 306748 max 306748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306748 Ave neighs/atom = 153.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.601585655373, Press = -1.660158485222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13695.672 -13695.672 -13775.104 -13775.104 307.40908 307.40908 31283.242 31283.242 774.23886 774.23886 51000 -13693.788 -13693.788 -13775.747 -13775.747 317.18984 317.18984 31295.733 31295.733 -583.33278 -583.33278 Loop time of 11.415 on 1 procs for 1000 steps with 2000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.604 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051775 | 0.051775 | 0.051775 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16535 | 0.16535 | 0.16535 | 0.0 | 1.45 Other | | 0.0318 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307218 ave 307218 max 307218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307218 Ave neighs/atom = 153.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.627197780809, Press = -0.801108571290192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13693.788 -13693.788 -13775.747 -13775.747 317.18984 317.18984 31295.733 31295.733 -583.33278 -583.33278 52000 -13698.25 -13698.25 -13776.825 -13776.825 304.09333 304.09333 31274.501 31274.501 1586.2054 1586.2054 Loop time of 10.2841 on 1 procs for 1000 steps with 2000 atoms Performance: 8.401 ns/day, 2.857 hours/ns, 97.237 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9943 | 9.9943 | 9.9943 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051659 | 0.051659 | 0.051659 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18626 | 0.18626 | 0.18626 | 0.0 | 1.81 Other | | 0.05187 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306794 ave 306794 max 306794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306794 Ave neighs/atom = 153.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.604916073036, Press = -2.54251116309155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13698.25 -13698.25 -13776.825 -13776.825 304.09333 304.09333 31274.501 31274.501 1586.2054 1586.2054 53000 -13693.516 -13693.516 -13777.15 -13777.15 323.67503 323.67503 31328.559 31328.559 -4187.3829 -4187.3829 Loop time of 10.0952 on 1 procs for 1000 steps with 2000 atoms Performance: 8.559 ns/day, 2.804 hours/ns, 99.057 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8859 | 9.8859 | 9.8859 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051857 | 0.051857 | 0.051857 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12574 | 0.12574 | 0.12574 | 0.0 | 1.25 Other | | 0.03166 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307334 ave 307334 max 307334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307334 Ave neighs/atom = 153.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.565662387851, Press = -0.590494017250388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13693.516 -13693.516 -13777.15 -13777.15 323.67503 323.67503 31328.559 31328.559 -4187.3829 -4187.3829 54000 -13695.112 -13695.112 -13776.902 -13776.902 316.53573 316.53573 31271.274 31271.274 2030.6189 2030.6189 Loop time of 8.47542 on 1 procs for 1000 steps with 2000 atoms Performance: 10.194 ns/day, 2.354 hours/ns, 117.988 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2617 | 8.2617 | 8.2617 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074714 | 0.074714 | 0.074714 | 0.0 | 0.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12724 | 0.12724 | 0.12724 | 0.0 | 1.50 Other | | 0.01172 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305878 ave 305878 max 305878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305878 Ave neighs/atom = 152.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.56259713398, Press = -0.916507974635177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13695.112 -13695.112 -13776.902 -13776.902 316.53573 316.53573 31271.274 31271.274 2030.6189 2030.6189 55000 -13694.4 -13694.4 -13775.379 -13775.379 313.39472 313.39472 31301.618 31301.618 -1223.9029 -1223.9029 Loop time of 9.10271 on 1 procs for 1000 steps with 2000 atoms Performance: 9.492 ns/day, 2.529 hours/ns, 109.857 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9327 | 8.9327 | 8.9327 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051334 | 0.051334 | 0.051334 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10695 | 0.10695 | 0.10695 | 0.0 | 1.17 Other | | 0.01167 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307446 ave 307446 max 307446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307446 Ave neighs/atom = 153.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.611222015456, Press = -1.77012839409051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13694.4 -13694.4 -13775.379 -13775.379 313.39472 313.39472 31301.618 31301.618 -1223.9029 -1223.9029 56000 -13693.145 -13693.145 -13772.899 -13772.899 308.65813 308.65813 31275.761 31275.761 1828.6913 1828.6913 Loop time of 9.47174 on 1 procs for 1000 steps with 2000 atoms Performance: 9.122 ns/day, 2.631 hours/ns, 105.577 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2135 | 9.2135 | 9.2135 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031199 | 0.031199 | 0.031199 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.74 Other | | 0.06173 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306744 ave 306744 max 306744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306744 Ave neighs/atom = 153.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.599116767805, Press = -0.401914879293137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13693.145 -13693.145 -13772.899 -13772.899 308.65813 308.65813 31275.761 31275.761 1828.6913 1828.6913 57000 -13698.268 -13698.268 -13775.982 -13775.982 300.76154 300.76154 31279.579 31279.579 1019.185 1019.185 Loop time of 9.06928 on 1 procs for 1000 steps with 2000 atoms Performance: 9.527 ns/day, 2.519 hours/ns, 110.262 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8783 | 8.8783 | 8.8783 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071872 | 0.071872 | 0.071872 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10724 | 0.10724 | 0.10724 | 0.0 | 1.18 Other | | 0.01187 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307410 ave 307410 max 307410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307410 Ave neighs/atom = 153.705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.537284979923, Press = -1.6950929830172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13698.268 -13698.268 -13775.982 -13775.982 300.76154 300.76154 31279.579 31279.579 1019.185 1019.185 58000 -13692.785 -13692.785 -13774.498 -13774.498 316.23711 316.23711 31298.639 31298.639 -754.532 -754.532 Loop time of 8.6942 on 1 procs for 1000 steps with 2000 atoms Performance: 9.938 ns/day, 2.415 hours/ns, 115.019 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5052 | 8.5052 | 8.5052 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051185 | 0.051185 | 0.051185 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12613 | 0.12613 | 0.12613 | 0.0 | 1.45 Other | | 0.01171 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307354 ave 307354 max 307354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307354 Ave neighs/atom = 153.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513072932373, Press = -0.918278523584044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13692.785 -13692.785 -13774.498 -13774.498 316.23711 316.23711 31298.639 31298.639 -754.532 -754.532 59000 -13695.966 -13695.966 -13776.316 -13776.316 310.96328 310.96328 31262.489 31262.489 3048.4779 3048.4779 Loop time of 8.56457 on 1 procs for 1000 steps with 2000 atoms Performance: 10.088 ns/day, 2.379 hours/ns, 116.760 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.436 | 8.436 | 8.436 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031081 | 0.031081 | 0.031081 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08603 | 0.08603 | 0.08603 | 0.0 | 1.00 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306834 ave 306834 max 306834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306834 Ave neighs/atom = 153.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.53095915814, Press = -0.678820154191117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13695.966 -13695.966 -13776.316 -13776.316 310.96328 310.96328 31262.489 31262.489 3048.4779 3048.4779 60000 -13692.333 -13692.333 -13775.508 -13775.508 321.89663 321.89663 31314.662 31314.662 -2389.1868 -2389.1868 Loop time of 10.0315 on 1 procs for 1000 steps with 2000 atoms Performance: 8.613 ns/day, 2.787 hours/ns, 99.686 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7511 | 9.7511 | 9.7511 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071546 | 0.071546 | 0.071546 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19705 | 0.19705 | 0.19705 | 0.0 | 1.96 Other | | 0.01171 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307756 ave 307756 max 307756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307756 Ave neighs/atom = 153.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.537087616564, Press = -1.69413232100471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13692.333 -13692.333 -13775.508 -13775.508 321.89663 321.89663 31314.662 31314.662 -2389.1868 -2389.1868 61000 -13697.551 -13697.551 -13777.76 -13777.76 310.41403 310.41403 31257.959 31257.959 3153.7138 3153.7138 Loop time of 7.99282 on 1 procs for 1000 steps with 2000 atoms Performance: 10.810 ns/day, 2.220 hours/ns, 125.112 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7422 | 7.7422 | 7.7422 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03152 | 0.03152 | 0.03152 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20742 | 0.20742 | 0.20742 | 0.0 | 2.60 Other | | 0.01169 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306318 ave 306318 max 306318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306318 Ave neighs/atom = 153.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.525395922943, Press = 0.603568235794045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13697.551 -13697.551 -13777.76 -13777.76 310.41403 310.41403 31257.959 31257.959 3153.7138 3153.7138 62000 -13695.305 -13695.305 -13776.344 -13776.344 313.63017 313.63017 31290.957 31290.957 -139.12353 -139.12353 Loop time of 7.14876 on 1 procs for 1000 steps with 2000 atoms Performance: 12.086 ns/day, 1.986 hours/ns, 139.884 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0001 | 7.0001 | 7.0001 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10609 | 0.10609 | 0.10609 | 0.0 | 1.48 Other | | 0.01163 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307764 ave 307764 max 307764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307764 Ave neighs/atom = 153.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.506963035835, Press = -1.89856005407008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13695.305 -13695.305 -13776.344 -13776.344 313.63017 313.63017 31290.957 31290.957 -139.12353 -139.12353 63000 -13694.704 -13694.704 -13775.825 -13775.825 313.94722 313.94722 31290.745 31290.745 -119.62467 -119.62467 Loop time of 8.24181 on 1 procs for 1000 steps with 2000 atoms Performance: 10.483 ns/day, 2.289 hours/ns, 121.333 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.999 | 7.999 | 7.999 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051804 | 0.051804 | 0.051804 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17909 | 0.17909 | 0.17909 | 0.0 | 2.17 Other | | 0.0119 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306954 ave 306954 max 306954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306954 Ave neighs/atom = 153.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.507089173661, Press = -0.548835195270819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13694.704 -13694.704 -13775.825 -13775.825 313.94722 313.94722 31290.745 31290.745 -119.62467 -119.62467 64000 -13697.038 -13697.038 -13777.315 -13777.315 310.68216 310.68216 31279.177 31279.177 890.58585 890.58585 Loop time of 11.3543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.072 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.101 | 11.101 | 11.101 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051922 | 0.051922 | 0.051922 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1891 | 0.1891 | 0.1891 | 0.0 | 1.67 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306958 ave 306958 max 306958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306958 Ave neighs/atom = 153.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.507163702991, Press = -1.5224729803392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13697.038 -13697.038 -13777.315 -13777.315 310.68216 310.68216 31279.177 31279.177 890.58585 890.58585 65000 -13691.518 -13691.518 -13775.066 -13775.066 323.33601 323.33601 31315.473 31315.473 -2421.1316 -2421.1316 Loop time of 9.69976 on 1 procs for 1000 steps with 2000 atoms Performance: 8.907 ns/day, 2.694 hours/ns, 103.095 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5278 | 9.5278 | 9.5278 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031817 | 0.031817 | 0.031817 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12839 | 0.12839 | 0.12839 | 0.0 | 1.32 Other | | 0.0117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307130 ave 307130 max 307130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307130 Ave neighs/atom = 153.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.517697885983, Press = -0.865195948267367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13691.518 -13691.518 -13775.066 -13775.066 323.33601 323.33601 31315.473 31315.473 -2421.1316 -2421.1316 66000 -13696.161 -13696.161 -13777.749 -13777.749 315.75447 315.75447 31260.094 31260.094 2968.3403 2968.3403 Loop time of 9.73636 on 1 procs for 1000 steps with 2000 atoms Performance: 8.874 ns/day, 2.705 hours/ns, 102.708 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.584 | 9.584 | 9.584 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031975 | 0.031975 | 0.031975 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10842 | 0.10842 | 0.10842 | 0.0 | 1.11 Other | | 0.01191 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306030 ave 306030 max 306030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306030 Ave neighs/atom = 153.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.536213437441, Press = -1.13494442083391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13696.161 -13696.161 -13777.749 -13777.749 315.75447 315.75447 31260.094 31260.094 2968.3403 2968.3403 67000 -13696.749 -13696.749 -13776.799 -13776.799 309.80484 309.80484 31338.946 31338.946 -5314.0125 -5314.0125 Loop time of 10.3358 on 1 procs for 1000 steps with 2000 atoms Performance: 8.359 ns/day, 2.871 hours/ns, 96.751 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.063 | 10.063 | 10.063 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072291 | 0.072291 | 0.072291 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16866 | 0.16866 | 0.16866 | 0.0 | 1.63 Other | | 0.03191 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307912 ave 307912 max 307912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307912 Ave neighs/atom = 153.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.534543570217, Press = -1.14197664839943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13696.749 -13696.749 -13776.799 -13776.799 309.80484 309.80484 31338.946 31338.946 -5314.0125 -5314.0125 68000 -13694.403 -13694.403 -13776.015 -13776.015 315.84714 315.84714 31273.311 31273.311 1775.3735 1775.3735 Loop time of 9.99648 on 1 procs for 1000 steps with 2000 atoms Performance: 8.643 ns/day, 2.777 hours/ns, 100.035 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7036 | 9.7036 | 9.7036 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092008 | 0.092008 | 0.092008 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18892 | 0.18892 | 0.18892 | 0.0 | 1.89 Other | | 0.01196 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305556 ave 305556 max 305556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305556 Ave neighs/atom = 152.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.487196832173, Press = -0.625817439082967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13694.403 -13694.403 -13776.015 -13776.015 315.84714 315.84714 31273.311 31273.311 1775.3735 1775.3735 69000 -13696.231 -13696.231 -13776.797 -13776.797 311.80051 311.80051 31299.912 31299.912 -1084.5055 -1084.5055 Loop time of 9.86524 on 1 procs for 1000 steps with 2000 atoms Performance: 8.758 ns/day, 2.740 hours/ns, 101.366 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6524 | 9.6524 | 9.6524 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051781 | 0.051781 | 0.051781 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 1.31 Other | | 0.03175 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307528 ave 307528 max 307528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307528 Ave neighs/atom = 153.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.506624311346, Press = -1.15882453278826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13696.231 -13696.231 -13776.797 -13776.797 311.80051 311.80051 31299.912 31299.912 -1084.5055 -1084.5055 70000 -13693.82 -13693.82 -13775.799 -13775.799 317.2673 317.2673 31308.906 31308.906 -1867.4247 -1867.4247 Loop time of 9.90458 on 1 procs for 1000 steps with 2000 atoms Performance: 8.723 ns/day, 2.751 hours/ns, 100.963 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6518 | 9.6518 | 9.6518 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052181 | 0.052181 | 0.052181 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16878 | 0.16878 | 0.16878 | 0.0 | 1.70 Other | | 0.0318 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306758 ave 306758 max 306758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306758 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.480336538268, Press = -0.657275290503379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13693.82 -13693.82 -13775.799 -13775.799 317.2673 317.2673 31308.906 31308.906 -1867.4247 -1867.4247 71000 -13694.515 -13694.515 -13777.571 -13777.571 321.43433 321.43433 31235.058 31235.058 5930.285 5930.285 Loop time of 8.85046 on 1 procs for 1000 steps with 2000 atoms Performance: 9.762 ns/day, 2.458 hours/ns, 112.988 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6361 | 8.6361 | 8.6361 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032764 | 0.032764 | 0.032764 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 1.92 Other | | 0.01189 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306352 ave 306352 max 306352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306352 Ave neighs/atom = 153.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.491365776417, Press = -0.883142698453548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13694.515 -13694.515 -13777.571 -13777.571 321.43433 321.43433 31235.058 31235.058 5930.285 5930.285 72000 -13696.31 -13696.31 -13776.614 -13776.614 310.78496 310.78496 31337.962 31337.962 -5376.2778 -5376.2778 Loop time of 9.21385 on 1 procs for 1000 steps with 2000 atoms Performance: 9.377 ns/day, 2.559 hours/ns, 108.532 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0016 | 9.0016 | 9.0016 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051697 | 0.051697 | 0.051697 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 1.61 Other | | 0.01194 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308604 ave 308604 max 308604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308604 Ave neighs/atom = 154.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.477131327955, Press = -1.18878196624183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13696.31 -13696.31 -13776.614 -13776.614 310.78496 310.78496 31337.962 31337.962 -5376.2778 -5376.2778 73000 -13698.504 -13698.504 -13777.272 -13777.272 304.84236 304.84236 31265.609 31265.609 2283.0809 2283.0809 Loop time of 9.59033 on 1 procs for 1000 steps with 2000 atoms Performance: 9.009 ns/day, 2.664 hours/ns, 104.272 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3688 | 9.3688 | 9.3688 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081581 | 0.081581 | 0.081581 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 1.13 Other | | 0.03166 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305576 ave 305576 max 305576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305576 Ave neighs/atom = 152.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.476810809788, Press = -0.294377281354483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13698.504 -13698.504 -13777.272 -13777.272 304.84236 304.84236 31265.609 31265.609 2283.0809 2283.0809 74000 -13694.082 -13694.082 -13774.057 -13774.057 309.51295 309.51295 31291.342 31291.342 78.028564 78.028564 Loop time of 10.225 on 1 procs for 1000 steps with 2000 atoms Performance: 8.450 ns/day, 2.840 hours/ns, 97.799 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9519 | 9.9519 | 9.9519 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072198 | 0.072198 | 0.072198 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 1.65 Other | | 0.03201 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307924 ave 307924 max 307924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307924 Ave neighs/atom = 153.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.434448802611, Press = -1.24449698745108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13694.082 -13694.082 -13774.057 -13774.057 309.51295 309.51295 31291.342 31291.342 78.028564 78.028564 75000 -13697.531 -13697.531 -13778.999 -13778.999 315.29139 315.29139 31294.413 31294.413 -905.37032 -905.37032 Loop time of 10.8182 on 1 procs for 1000 steps with 2000 atoms Performance: 7.987 ns/day, 3.005 hours/ns, 92.437 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07248 | 0.07248 | 0.07248 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12936 | 0.12936 | 0.12936 | 0.0 | 1.20 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307008 ave 307008 max 307008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307008 Ave neighs/atom = 153.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.413815595526, Press = -0.567035153167659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13697.531 -13697.531 -13778.999 -13778.999 315.29139 315.29139 31294.413 31294.413 -905.37032 -905.37032 76000 -13694.677 -13694.677 -13776.54 -13776.54 316.81886 316.81886 31285.223 31285.223 619.8268 619.8268 Loop time of 9.54765 on 1 procs for 1000 steps with 2000 atoms Performance: 9.049 ns/day, 2.652 hours/ns, 104.738 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3334 | 9.3334 | 9.3334 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052302 | 0.052302 | 0.052302 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 1.57 Other | | 0.01208 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306812 ave 306812 max 306812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306812 Ave neighs/atom = 153.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.439864932901, Press = -1.39930871985626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13694.677 -13694.677 -13776.54 -13776.54 316.81886 316.81886 31285.223 31285.223 619.8268 619.8268 77000 -13696.112 -13696.112 -13774.489 -13774.489 303.32663 303.32663 31308.786 31308.786 -1878.7223 -1878.7223 Loop time of 7.84948 on 1 procs for 1000 steps with 2000 atoms Performance: 11.007 ns/day, 2.180 hours/ns, 127.397 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6764 | 7.6764 | 7.6764 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051895 | 0.051895 | 0.051895 | 0.0 | 0.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10897 | 0.10897 | 0.10897 | 0.0 | 1.39 Other | | 0.01217 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307066 ave 307066 max 307066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307066 Ave neighs/atom = 153.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.449197324439, Press = -0.0637490062099934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13696.112 -13696.112 -13774.489 -13774.489 303.32663 303.32663 31308.786 31308.786 -1878.7223 -1878.7223 78000 -13694.62 -13694.62 -13776.256 -13776.256 315.94011 315.94011 31261.321 31261.321 3186.5115 3186.5115 Loop time of 9.73482 on 1 procs for 1000 steps with 2000 atoms Performance: 8.875 ns/day, 2.704 hours/ns, 102.724 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5822 | 9.5822 | 9.5822 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031745 | 0.031745 | 0.031745 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10897 | 0.10897 | 0.10897 | 0.0 | 1.12 Other | | 0.01185 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306436 ave 306436 max 306436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306436 Ave neighs/atom = 153.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.448259377457, Press = -0.876867902486468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13694.62 -13694.62 -13776.256 -13776.256 315.94011 315.94011 31261.321 31261.321 3186.5115 3186.5115 79000 -13697.535 -13697.535 -13777.211 -13777.211 308.35422 308.35422 31318.385 31318.385 -3138.0302 -3138.0302 Loop time of 9.64408 on 1 procs for 1000 steps with 2000 atoms Performance: 8.959 ns/day, 2.679 hours/ns, 103.691 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4021 | 9.4021 | 9.4021 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08201 | 0.08201 | 0.08201 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 1.54 Other | | 0.0118 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307752 ave 307752 max 307752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307752 Ave neighs/atom = 153.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402656372996, Press = -1.04593022415597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13697.535 -13697.535 -13777.211 -13777.211 308.35422 308.35422 31318.385 31318.385 -3138.0302 -3138.0302 80000 -13693.725 -13693.725 -13776.794 -13776.794 321.48485 321.48485 31283.403 31283.403 676.24551 676.24551 Loop time of 10.0971 on 1 procs for 1000 steps with 2000 atoms Performance: 8.557 ns/day, 2.805 hours/ns, 99.039 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8242 | 9.8242 | 9.8242 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031848 | 0.031848 | 0.031848 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20908 | 0.20908 | 0.20908 | 0.0 | 2.07 Other | | 0.03186 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306088 ave 306088 max 306088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306088 Ave neighs/atom = 153.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392245752018, Press = -0.634836070164845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13693.725 -13693.725 -13776.794 -13776.794 321.48485 321.48485 31283.403 31283.403 676.24551 676.24551 81000 -13697.055 -13697.055 -13777.398 -13777.398 310.9364 310.9364 31305.697 31305.697 -1921.601 -1921.601 Loop time of 7.59108 on 1 procs for 1000 steps with 2000 atoms Performance: 11.382 ns/day, 2.109 hours/ns, 131.733 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3958 | 7.3958 | 7.3958 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051952 | 0.051952 | 0.051952 | 0.0 | 0.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13126 | 0.13126 | 0.13126 | 0.0 | 1.73 Other | | 0.01204 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307176 ave 307176 max 307176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307176 Ave neighs/atom = 153.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.372837645233, Press = -1.16643229269605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13697.055 -13697.055 -13777.398 -13777.398 310.9364 310.9364 31305.697 31305.697 -1921.601 -1921.601 82000 -13691.062 -13691.062 -13775.354 -13775.354 326.21816 326.21816 31296.524 31296.524 -388.51296 -388.51296 Loop time of 12.6061 on 1 procs for 1000 steps with 2000 atoms Performance: 6.854 ns/day, 3.502 hours/ns, 79.327 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052068 | 0.052068 | 0.052068 | 0.0 | 0.41 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2675 | 0.2675 | 0.2675 | 0.0 | 2.12 Other | | 0.03208 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306466 ave 306466 max 306466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306466 Ave neighs/atom = 153.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385343797547, Press = -0.0486408194115145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13691.062 -13691.062 -13775.354 -13775.354 326.21816 326.21816 31296.524 31296.524 -388.51296 -388.51296 83000 -13697.168 -13697.168 -13776.447 -13776.447 306.81936 306.81936 31277.153 31277.153 1454.1417 1454.1417 Loop time of 12.167 on 1 procs for 1000 steps with 2000 atoms Performance: 7.101 ns/day, 3.380 hours/ns, 82.190 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.855 | 11.855 | 11.855 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22764 | 0.22764 | 0.22764 | 0.0 | 1.87 Other | | 0.05198 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306578 ave 306578 max 306578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306578 Ave neighs/atom = 153.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.390478762647, Press = -1.42296168982349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13697.168 -13697.168 -13776.447 -13776.447 306.81936 306.81936 31277.153 31277.153 1454.1417 1454.1417 84000 -13692.305 -13692.305 -13775.074 -13775.074 320.32411 320.32411 31314.677 31314.677 -2238.7897 -2238.7897 Loop time of 12.2283 on 1 procs for 1000 steps with 2000 atoms Performance: 7.066 ns/day, 3.397 hours/ns, 81.777 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.997 | 11.997 | 11.997 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052096 | 0.052096 | 0.052096 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 1.21 Other | | 0.03195 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307416 ave 307416 max 307416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307416 Ave neighs/atom = 153.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.387571318279, Press = -0.564959359545738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13692.305 -13692.305 -13775.074 -13775.074 320.32411 320.32411 31314.677 31314.677 -2238.7897 -2238.7897 85000 -13694.792 -13694.792 -13778.053 -13778.053 322.22668 322.22668 31284.764 31284.764 324.52134 324.52134 Loop time of 11.8274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.305 ns/day, 3.285 hours/ns, 84.550 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.572 | 11.572 | 11.572 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072046 | 0.072046 | 0.072046 | 0.0 | 0.61 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.15175 | 0.15175 | 0.15175 | 0.0 | 1.28 Other | | 0.03183 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306246 ave 306246 max 306246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306246 Ave neighs/atom = 153.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.391075235349, Press = -0.913674938728187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13694.792 -13694.792 -13778.053 -13778.053 322.22668 322.22668 31284.764 31284.764 324.52134 324.52134 86000 -13691.593 -13691.593 -13773.785 -13773.785 318.09117 318.09117 31298.21 31298.21 -406.33238 -406.33238 Loop time of 11.4178 on 1 procs for 1000 steps with 2000 atoms Performance: 7.567 ns/day, 3.172 hours/ns, 87.582 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16807 | 0.16807 | 0.16807 | 0.0 | 1.47 Other | | 0.03205 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307366 ave 307366 max 307366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307366 Ave neighs/atom = 153.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420575772061, Press = -0.670234738435833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13691.593 -13691.593 -13773.785 -13773.785 318.09117 318.09117 31298.21 31298.21 -406.33238 -406.33238 87000 -13696.472 -13696.472 -13775.703 -13775.703 306.63144 306.63144 31276.782 31276.782 1388.6138 1388.6138 Loop time of 11.8278 on 1 procs for 1000 steps with 2000 atoms Performance: 7.305 ns/day, 3.286 hours/ns, 84.546 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.44 | 11.44 | 11.44 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062815 | 0.062815 | 0.062815 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29745 | 0.29745 | 0.29745 | 0.0 | 2.51 Other | | 0.02736 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306578 ave 306578 max 306578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306578 Ave neighs/atom = 153.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420299998678, Press = -0.777346310313837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13696.472 -13696.472 -13775.703 -13775.703 306.63144 306.63144 31276.782 31276.782 1388.6138 1388.6138 88000 -13693.277 -13693.277 -13773.506 -13773.506 310.49591 310.49591 31314.592 31314.592 -2240.6234 -2240.6234 Loop time of 13.9448 on 1 procs for 1000 steps with 2000 atoms Performance: 6.196 ns/day, 3.874 hours/ns, 71.711 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.725 | 13.725 | 13.725 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032266 | 0.032266 | 0.032266 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.17576 | 0.17576 | 0.17576 | 0.0 | 1.26 Other | | 0.01184 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307290 ave 307290 max 307290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307290 Ave neighs/atom = 153.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402355865425, Press = -0.975390010001327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13693.277 -13693.277 -13773.506 -13773.506 310.49591 310.49591 31314.592 31314.592 -2240.6234 -2240.6234 89000 -13690.552 -13690.552 -13773.179 -13773.179 319.77295 319.77295 31273.86 31273.86 2151.5013 2151.5013 Loop time of 14.4775 on 1 procs for 1000 steps with 2000 atoms Performance: 5.968 ns/day, 4.022 hours/ns, 69.073 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.008 | 14.008 | 14.008 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32549 | 0.32549 | 0.32549 | 0.0 | 2.25 Other | | 0.0318 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306180 ave 306180 max 306180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306180 Ave neighs/atom = 153.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.397399067992, Press = -0.241930985591551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13690.552 -13690.552 -13773.179 -13773.179 319.77295 319.77295 31273.86 31273.86 2151.5013 2151.5013 90000 -13696.35 -13696.35 -13774.814 -13774.814 303.66464 303.66464 31289.015 31289.015 141.41743 141.41743 Loop time of 13.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.343 ns/day, 3.784 hours/ns, 73.413 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.392 | 13.392 | 13.392 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052275 | 0.052275 | 0.052275 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16553 | 0.16553 | 0.16553 | 0.0 | 1.22 Other | | 0.01183 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307448 ave 307448 max 307448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307448 Ave neighs/atom = 153.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.417565013503, Press = -1.36224580218687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13696.35 -13696.35 -13774.814 -13774.814 303.66464 303.66464 31289.015 31289.015 141.41743 141.41743 91000 -13692.162 -13692.162 -13774.373 -13774.373 318.16631 318.16631 31311.203 31311.203 -1897.5084 -1897.5084 Loop time of 13.1998 on 1 procs for 1000 steps with 2000 atoms Performance: 6.546 ns/day, 3.667 hours/ns, 75.759 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.85 | 12.85 | 12.85 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092236 | 0.092236 | 0.092236 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22586 | 0.22586 | 0.22586 | 0.0 | 1.71 Other | | 0.03183 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307116 ave 307116 max 307116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307116 Ave neighs/atom = 153.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.434220019057, Press = -0.151486474486167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13692.162 -13692.162 -13774.373 -13774.373 318.16631 318.16631 31311.203 31311.203 -1897.5084 -1897.5084 92000 -13695.093 -13695.093 -13776.207 -13776.207 313.91969 313.91969 31275.131 31275.131 1559.7116 1559.7116 Loop time of 14.2318 on 1 procs for 1000 steps with 2000 atoms Performance: 6.071 ns/day, 3.953 hours/ns, 70.265 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0526 | 0.0526 | 0.0526 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14565 | 0.14565 | 0.14565 | 0.0 | 1.02 Other | | 0.03189 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306432 ave 306432 max 306432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306432 Ave neighs/atom = 153.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.42931922762, Press = -0.579657409882145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13695.093 -13695.093 -13776.207 -13776.207 313.91969 313.91969 31275.131 31275.131 1559.7116 1559.7116 93000 -13689.952 -13689.952 -13772.687 -13772.687 320.19282 320.19282 31300.453 31300.453 -545.76485 -545.76485 Loop time of 13.7633 on 1 procs for 1000 steps with 2000 atoms Performance: 6.278 ns/day, 3.823 hours/ns, 72.657 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.474 | 13.474 | 13.474 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052594 | 0.052594 | 0.052594 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18501 | 0.18501 | 0.18501 | 0.0 | 1.34 Other | | 0.0518 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307366 ave 307366 max 307366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307366 Ave neighs/atom = 153.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437464611117, Press = -0.751217398206323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13689.952 -13689.952 -13772.687 -13772.687 320.19282 320.19282 31300.453 31300.453 -545.76485 -545.76485 94000 -13696.187 -13696.187 -13775.33 -13775.33 306.2945 306.2945 31285.211 31285.211 623.28073 623.28073 Loop time of 16.0227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.392 ns/day, 4.451 hours/ns, 62.412 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12276 | 0.12276 | 0.12276 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22475 | 0.22475 | 0.22475 | 0.0 | 1.40 Other | | 0.03193 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306544 ave 306544 max 306544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306544 Ave neighs/atom = 153.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.484405734359, Press = -0.454676426651857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13696.187 -13696.187 -13775.33 -13775.33 306.2945 306.2945 31285.211 31285.211 623.28073 623.28073 95000 -13694.078 -13694.078 -13774.584 -13774.584 311.56475 311.56475 31286.02 31286.02 478.09273 478.09273 Loop time of 16.1719 on 1 procs for 1000 steps with 2000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.836 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.792 | 15.792 | 15.792 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25582 | 0.25582 | 0.25582 | 0.0 | 1.58 Other | | 0.01189 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307202 ave 307202 max 307202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307202 Ave neighs/atom = 153.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.465642325715, Press = -1.162469156739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13694.078 -13694.078 -13774.584 -13774.584 311.56475 311.56475 31286.02 31286.02 478.09273 478.09273 96000 -13697.952 -13697.952 -13776.621 -13776.621 304.46047 304.46047 31341.632 31341.632 -5740.7509 -5740.7509 Loop time of 16.0591 on 1 procs for 1000 steps with 2000 atoms Performance: 5.380 ns/day, 4.461 hours/ns, 62.270 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.758 | 15.758 | 15.758 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082659 | 0.082659 | 0.082659 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20525 | 0.20525 | 0.20525 | 0.0 | 1.28 Other | | 0.01289 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307028 ave 307028 max 307028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307028 Ave neighs/atom = 153.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.434082253178, Press = 0.1568979777328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13697.952 -13697.952 -13776.621 -13776.621 304.46047 304.46047 31341.632 31341.632 -5740.7509 -5740.7509 97000 -13693.607 -13693.607 -13773.877 -13773.877 310.65332 310.65332 31252.591 31252.591 4294.6748 4294.6748 Loop time of 16.8838 on 1 procs for 1000 steps with 2000 atoms Performance: 5.117 ns/day, 4.690 hours/ns, 59.228 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.514 | 16.514 | 16.514 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.165 | 0.165 | 0.165 | 0.0 | 0.98 Other | | 0.0921 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305238 ave 305238 max 305238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305238 Ave neighs/atom = 152.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.409233873989, Press = -0.768607998268813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13693.607 -13693.607 -13773.877 -13773.877 310.65332 310.65332 31252.591 31252.591 4294.6748 4294.6748 98000 -13694.899 -13694.899 -13774.067 -13774.067 306.38809 306.38809 31321.834 31321.834 -3178.7234 -3178.7234 Loop time of 17.1589 on 1 procs for 1000 steps with 2000 atoms Performance: 5.035 ns/day, 4.766 hours/ns, 58.279 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.699 | 16.699 | 16.699 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092813 | 0.092813 | 0.092813 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.35524 | 0.35524 | 0.35524 | 0.0 | 2.07 Other | | 0.01209 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308132 ave 308132 max 308132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308132 Ave neighs/atom = 154.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.382743558063, Press = -0.383304910896877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13694.899 -13694.899 -13774.067 -13774.067 306.38809 306.38809 31321.834 31321.834 -3178.7234 -3178.7234 99000 -13695.161 -13695.161 -13777.343 -13777.343 318.05504 318.05504 31270.799 31270.799 1872.2803 1872.2803 Loop time of 16.6584 on 1 procs for 1000 steps with 2000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.030 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.267 | 16.267 | 16.267 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24667 | 0.24667 | 0.24667 | 0.0 | 1.48 Other | | 0.03186 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305782 ave 305782 max 305782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305782 Ave neighs/atom = 152.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376293806925, Press = -0.592858176486328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13695.161 -13695.161 -13777.343 -13777.343 318.05504 318.05504 31270.799 31270.799 1872.2803 1872.2803 100000 -13694.804 -13694.804 -13775.847 -13775.847 313.6431 313.6431 31288.959 31288.959 119.46087 119.46087 Loop time of 16.5395 on 1 procs for 1000 steps with 2000 atoms Performance: 5.224 ns/day, 4.594 hours/ns, 60.461 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.081 | 16.081 | 16.081 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26539 | 0.26539 | 0.26539 | 0.0 | 1.60 Other | | 0.04336 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307694 ave 307694 max 307694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307694 Ave neighs/atom = 153.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.35671012211, Press = -0.875184269585285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13694.804 -13694.804 -13775.847 -13775.847 313.6431 313.6431 31288.959 31288.959 119.46087 119.46087 101000 -13695.525 -13695.525 -13776.53 -13776.53 313.49875 313.49875 31312.288 31312.288 -2511.8147 -2511.8147 Loop time of 16.6461 on 1 procs for 1000 steps with 2000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.074 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.207 | 16.207 | 16.207 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082517 | 0.082517 | 0.082517 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34507 | 0.34507 | 0.34507 | 0.0 | 2.07 Other | | 0.01174 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306994 ave 306994 max 306994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306994 Ave neighs/atom = 153.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.372381942878, Press = -0.326169111462834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13695.525 -13695.525 -13776.53 -13776.53 313.49875 313.49875 31312.288 31312.288 -2511.8147 -2511.8147 102000 -13694.017 -13694.017 -13777.302 -13777.302 322.32093 322.32093 31245.95 31245.95 4774.7959 4774.7959 Loop time of 16.088 on 1 procs for 1000 steps with 2000 atoms Performance: 5.370 ns/day, 4.469 hours/ns, 62.158 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.759 | 15.759 | 15.759 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052143 | 0.052143 | 0.052143 | 0.0 | 0.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26461 | 0.26461 | 0.26461 | 0.0 | 1.64 Other | | 0.01172 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306080 ave 306080 max 306080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306080 Ave neighs/atom = 153.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350267472815, Press = -0.668676788128106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13694.017 -13694.017 -13777.302 -13777.302 322.32093 322.32093 31245.95 31245.95 4774.7959 4774.7959 103000 -13700.132 -13700.132 -13779.151 -13779.151 305.81142 305.81142 31319.393 31319.393 -3689.7981 -3689.7981 Loop time of 16.4993 on 1 procs for 1000 steps with 2000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.609 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.197 | 16.197 | 16.197 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092491 | 0.092491 | 0.092491 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19787 | 0.19787 | 0.19787 | 0.0 | 1.20 Other | | 0.01194 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308364 ave 308364 max 308364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308364 Ave neighs/atom = 154.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.333027249433, Press = -0.571077196387185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13700.132 -13700.132 -13779.151 -13779.151 305.81142 305.81142 31319.393 31319.393 -3689.7981 -3689.7981 104000 -13693.944 -13693.944 -13777.883 -13777.883 324.85096 324.85096 31281.448 31281.448 826.51194 826.51194 Loop time of 15.806 on 1 procs for 1000 steps with 2000 atoms Performance: 5.466 ns/day, 4.391 hours/ns, 63.267 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.343 | 15.343 | 15.343 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28593 | 0.28593 | 0.28593 | 0.0 | 1.81 Other | | 0.03193 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306268 ave 306268 max 306268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306268 Ave neighs/atom = 153.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.305634459375, Press = -0.692476858768545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13693.944 -13693.944 -13777.883 -13777.883 324.85096 324.85096 31281.448 31281.448 826.51194 826.51194 105000 -13698.8 -13698.8 -13778.123 -13778.123 306.98689 306.98689 31299.265 31299.265 -1184.0857 -1184.0857 Loop time of 15.3841 on 1 procs for 1000 steps with 2000 atoms Performance: 5.616 ns/day, 4.273 hours/ns, 65.002 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.096 | 15.096 | 15.096 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052089 | 0.052089 | 0.052089 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22409 | 0.22409 | 0.22409 | 0.0 | 1.46 Other | | 0.0118 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307338 ave 307338 max 307338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307338 Ave neighs/atom = 153.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.284496420175, Press = -0.456356034932151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13698.8 -13698.8 -13778.123 -13778.123 306.98689 306.98689 31299.265 31299.265 -1184.0857 -1184.0857 106000 -13693.301 -13693.301 -13775.54 -13775.54 318.27333 318.27333 31280.208 31280.208 1220.5255 1220.5255 Loop time of 15.7121 on 1 procs for 1000 steps with 2000 atoms Performance: 5.499 ns/day, 4.364 hours/ns, 63.645 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.424 | 15.424 | 15.424 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09211 | 0.09211 | 0.09211 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18447 | 0.18447 | 0.18447 | 0.0 | 1.17 Other | | 0.0118 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306852 ave 306852 max 306852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306852 Ave neighs/atom = 153.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274016366706, Press = -0.529854283023845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13693.301 -13693.301 -13775.54 -13775.54 318.27333 318.27333 31280.208 31280.208 1220.5255 1220.5255 107000 -13694.757 -13694.757 -13775.883 -13775.883 313.96773 313.96773 31318.765 31318.765 -3044.511 -3044.511 Loop time of 15.7111 on 1 procs for 1000 steps with 2000 atoms Performance: 5.499 ns/day, 4.364 hours/ns, 63.649 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.97 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14376 | 0.14376 | 0.14376 | 0.0 | 0.92 Other | | 0.01181 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307322 ave 307322 max 307322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307322 Ave neighs/atom = 153.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.255706619797, Press = -0.675361684492018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13694.757 -13694.757 -13775.883 -13775.883 313.96773 313.96773 31318.765 31318.765 -3044.511 -3044.511 108000 -13692.092 -13692.092 -13776.006 -13776.006 324.75473 324.75473 31262.244 31262.244 3068.6125 3068.6125 Loop time of 15.142 on 1 procs for 1000 steps with 2000 atoms Performance: 5.706 ns/day, 4.206 hours/ns, 66.042 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.752 | 14.752 | 14.752 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072459 | 0.072459 | 0.072459 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28529 | 0.28529 | 0.28529 | 0.0 | 1.88 Other | | 0.03196 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305800 ave 305800 max 305800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305800 Ave neighs/atom = 152.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31290.7806094275 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0