# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.640646010637284*${_u_distance} variable latticeconst_converted equal 3.640646010637284*1 lattice fcc ${latticeconst_converted} lattice fcc 3.64064601063728 Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.4065 36.4065 36.4065) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000714064 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim EAM_Mendelev_2019_CuZr__MO_945018740343_000 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48254.2267051295 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48254.2267051295/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48254.2267051295/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48254.2267051295/(1*1*${_u_distance}) variable V0_metal equal 48254.2267051295/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48254.2267051295*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48254.2267051295 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12943.838 -12943.838 -13105.708 -13105.708 313.15 313.15 48254.227 48254.227 3581.9934 3581.9934 1000 -12769.601 -12769.601 -12934.932 -12934.932 319.84398 319.84398 48823.784 48823.784 -1616.1735 -1616.1735 Loop time of 78.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.778 hours/ns, 12.755 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.081 | 78.081 | 78.081 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06176 | 0.06176 | 0.06176 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22806 | 0.22806 | 0.22806 | 0.0 | 0.29 Other | | 0.03211 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12769.601 -12769.601 -12934.932 -12934.932 319.84398 319.84398 48823.784 48823.784 -1616.1735 -1616.1735 2000 -12783.043 -12783.043 -12937.718 -12937.718 299.22739 299.22739 48657.538 48657.538 2641.7118 2641.7118 Loop time of 71.9172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.977 hours/ns, 13.905 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.575 | 71.575 | 71.575 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091803 | 0.091803 | 0.091803 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23121 | 0.23121 | 0.23121 | 0.0 | 0.32 Other | | 0.01939 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27754e+06 ave 1.27754e+06 max 1.27754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277540 Ave neighs/atom = 319.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12783.043 -12783.043 -12937.718 -12937.718 299.22739 299.22739 48657.538 48657.538 2641.7118 2641.7118 3000 -12775.198 -12775.198 -12938.633 -12938.633 316.17563 316.17563 48764.731 48764.731 -545.18216 -545.18216 Loop time of 84.1561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.377 hours/ns, 11.883 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.8 | 83.8 | 83.8 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090372 | 0.090372 | 0.090372 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22803 | 0.22803 | 0.22803 | 0.0 | 0.27 Other | | 0.03726 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27835e+06 ave 1.27835e+06 max 1.27835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278348 Ave neighs/atom = 319.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12775.198 -12775.198 -12938.633 -12938.633 316.17563 316.17563 48764.731 48764.731 -545.18216 -545.18216 4000 -12780.016 -12780.016 -12941.61 -12941.61 312.61354 312.61354 48773.966 48773.966 -1020.5318 -1020.5318 Loop time of 85.4558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.738 hours/ns, 11.702 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.172 | 85.172 | 85.172 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087471 | 0.087471 | 0.087471 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17741 | 0.17741 | 0.17741 | 0.0 | 0.21 Other | | 0.01909 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27792e+06 ave 1.27792e+06 max 1.27792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277918 Ave neighs/atom = 319.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12780.016 -12780.016 -12941.61 -12941.61 312.61354 312.61354 48773.966 48773.966 -1020.5318 -1020.5318 5000 -12779.746 -12779.746 -12940.284 -12940.284 310.57293 310.57293 48732.612 48732.612 576.29191 576.29191 Loop time of 75.4026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.945 hours/ns, 13.262 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.091 | 75.091 | 75.091 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062239 | 0.062239 | 0.062239 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 0.30 Other | | 0.01911 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278330 Ave neighs/atom = 319.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.088141481857, Press = -450.044924612378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12779.746 -12779.746 -12940.284 -12940.284 310.57293 310.57293 48732.612 48732.612 576.29191 576.29191 6000 -12776.229 -12776.229 -12940.901 -12940.901 318.56835 318.56835 48788.75 48788.75 -1209.8394 -1209.8394 Loop time of 85.627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.785 hours/ns, 11.679 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.23 | 85.23 | 85.23 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13099 | 0.13099 | 0.13099 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24633 | 0.24633 | 0.24633 | 0.0 | 0.29 Other | | 0.01946 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27799e+06 ave 1.27799e+06 max 1.27799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277994 Ave neighs/atom = 319.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.659376532948, Press = 0.0546373969838938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12776.229 -12776.229 -12940.901 -12940.901 318.56835 318.56835 48788.75 48788.75 -1209.8394 -1209.8394 7000 -12780.55 -12780.55 -12940.976 -12940.976 310.35531 310.35531 48707.174 48707.174 778.28255 778.28255 Loop time of 76.1537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.154 hours/ns, 13.131 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.837 | 75.837 | 75.837 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19598 | 0.19598 | 0.19598 | 0.0 | 0.26 Other | | 0.01905 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27774e+06 ave 1.27774e+06 max 1.27774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277740 Ave neighs/atom = 319.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.071454903393, Press = -41.8788582612257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12780.55 -12780.55 -12940.976 -12940.976 310.35531 310.35531 48707.174 48707.174 778.28255 778.28255 8000 -12776.935 -12776.935 -12941.395 -12941.395 318.16014 318.16014 48762.971 48762.971 -608.18701 -608.18701 Loop time of 75.3711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.936 hours/ns, 13.268 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.053 | 75.053 | 75.053 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083394 | 0.083394 | 0.083394 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2066 | 0.2066 | 0.2066 | 0.0 | 0.27 Other | | 0.02828 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27842e+06 ave 1.27842e+06 max 1.27842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278420 Ave neighs/atom = 319.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842335070949, Press = -1.95765830913746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12776.935 -12776.935 -12941.395 -12941.395 318.16014 318.16014 48762.971 48762.971 -608.18701 -608.18701 9000 -12779.176 -12779.176 -12942.636 -12942.636 316.2244 316.2244 48734.735 48734.735 193.24085 193.24085 Loop time of 83.9717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.325 hours/ns, 11.909 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.59 | 83.59 | 83.59 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09523 | 0.09523 | 0.09523 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26714 | 0.26714 | 0.26714 | 0.0 | 0.32 Other | | 0.01944 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27819e+06 ave 1.27819e+06 max 1.27819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278194 Ave neighs/atom = 319.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.580404451035, Press = -10.5135827026537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12779.176 -12779.176 -12942.636 -12942.636 316.2244 316.2244 48734.735 48734.735 193.24085 193.24085 10000 -12778.341 -12778.341 -12940.531 -12940.531 313.7669 313.7669 48737.267 48737.267 287.95001 287.95001 Loop time of 80.7829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.440 hours/ns, 12.379 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.492 | 80.492 | 80.492 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.14 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.20 Other | | 0.01914 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27841e+06 ave 1.27841e+06 max 1.27841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278412 Ave neighs/atom = 319.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796236881417, Press = -6.75360175810104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12778.341 -12778.341 -12940.531 -12940.531 313.7669 313.7669 48737.267 48737.267 287.95001 287.95001 11000 -12783.276 -12783.276 -12941.741 -12941.741 306.56228 306.56228 48799.532 48799.532 -1907.4118 -1907.4118 Loop time of 76.1146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.143 hours/ns, 13.138 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.813 | 75.813 | 75.813 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077681 | 0.077681 | 0.077681 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19205 | 0.19205 | 0.19205 | 0.0 | 0.25 Other | | 0.0323 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27795e+06 ave 1.27795e+06 max 1.27795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277946 Ave neighs/atom = 319.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858159608657, Press = -10.106105406838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12783.276 -12783.276 -12941.741 -12941.741 306.56228 306.56228 48799.532 48799.532 -1907.4118 -1907.4118 12000 -12778.636 -12778.636 -12943.591 -12943.591 319.1169 319.1169 48676.595 48676.595 1872.8833 1872.8833 Loop time of 72.1724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.048 hours/ns, 13.856 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.906 | 71.906 | 71.906 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082425 | 0.082425 | 0.082425 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16483 | 0.16483 | 0.16483 | 0.0 | 0.23 Other | | 0.01906 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278132 Ave neighs/atom = 319.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.526639136932, Press = 0.635192007362689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12778.636 -12778.636 -12943.591 -12943.591 319.1169 319.1169 48676.595 48676.595 1872.8833 1872.8833 13000 -12780.689 -12780.689 -12942.733 -12942.733 313.48529 313.48529 48781.384 48781.384 -1296.1985 -1296.1985 Loop time of 85.6202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.783 hours/ns, 11.679 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.282 | 85.282 | 85.282 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077764 | 0.077764 | 0.077764 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24138 | 0.24138 | 0.24138 | 0.0 | 0.28 Other | | 0.0193 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27847e+06 ave 1.27847e+06 max 1.27847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278472 Ave neighs/atom = 319.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.50561428652, Press = -6.11031778949414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12780.689 -12780.689 -12942.733 -12942.733 313.48529 313.48529 48781.384 48781.384 -1296.1985 -1296.1985 14000 -12776.341 -12776.341 -12939.449 -12939.449 315.54318 315.54318 48768.215 48768.215 -455.87 -455.87 Loop time of 93.1052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.863 hours/ns, 10.741 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.742 | 92.742 | 92.742 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24353 | 0.24353 | 0.24353 | 0.0 | 0.26 Other | | 0.01912 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278254 Ave neighs/atom = 319.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.579683541384, Press = -0.126294899021053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12776.341 -12776.341 -12939.449 -12939.449 315.54318 315.54318 48768.215 48768.215 -455.87 -455.87 15000 -12776.154 -12776.154 -12937.063 -12937.063 311.28897 311.28897 48702.835 48702.835 1389.14 1389.14 Loop time of 75.8984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.083 hours/ns, 13.176 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.555 | 75.555 | 75.555 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092787 | 0.092787 | 0.092787 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21897 | 0.21897 | 0.21897 | 0.0 | 0.29 Other | | 0.03138 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27792e+06 ave 1.27792e+06 max 1.27792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277918 Ave neighs/atom = 319.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.683578164404, Press = -2.87612582383929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12776.154 -12776.154 -12937.063 -12937.063 311.28897 311.28897 48702.835 48702.835 1389.14 1389.14 16000 -12782.778 -12782.778 -12943.79 -12943.79 311.48955 311.48955 48820.526 48820.526 -2251.9105 -2251.9105 Loop time of 76.7414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.317 hours/ns, 13.031 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.457 | 76.457 | 76.457 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088734 | 0.088734 | 0.088734 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.23 Other | | 0.01904 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27823e+06 ave 1.27823e+06 max 1.27823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278226 Ave neighs/atom = 319.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.724451830311, Press = -4.92597409921041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12782.778 -12782.778 -12943.79 -12943.79 311.48955 311.48955 48820.526 48820.526 -2251.9105 -2251.9105 17000 -12778 -12778 -12940.558 -12940.558 314.47835 314.47835 48687.398 48687.398 1639.2682 1639.2682 Loop time of 81.3356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.593 hours/ns, 12.295 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.032 | 81.032 | 81.032 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072629 | 0.072629 | 0.072629 | 0.0 | 0.09 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.19744 | 0.19744 | 0.19744 | 0.0 | 0.24 Other | | 0.03315 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278026 Ave neighs/atom = 319.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.713272663231, Press = -3.68732896903081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12778 -12778 -12940.558 -12940.558 314.47835 314.47835 48687.398 48687.398 1639.2682 1639.2682 18000 -12782.49 -12782.49 -12944.428 -12944.428 313.27983 313.27983 48812.641 48812.641 -2199.3952 -2199.3952 Loop time of 77.247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.458 hours/ns, 12.945 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.96 | 76.96 | 76.96 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078041 | 0.078041 | 0.078041 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17644 | 0.17644 | 0.17644 | 0.0 | 0.23 Other | | 0.03222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27836e+06 ave 1.27836e+06 max 1.27836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278358 Ave neighs/atom = 319.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.597375219603, Press = -1.69151378106088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12782.49 -12782.49 -12944.428 -12944.428 313.27983 313.27983 48812.641 48812.641 -2199.3952 -2199.3952 19000 -12774.769 -12774.769 -12937.991 -12937.991 315.76368 315.76368 48689.234 48689.234 1688.4728 1688.4728 Loop time of 78.677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.855 hours/ns, 12.710 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.373 | 78.373 | 78.373 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092984 | 0.092984 | 0.092984 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19159 | 0.19159 | 0.19159 | 0.0 | 0.24 Other | | 0.01911 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278050 Ave neighs/atom = 319.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.577268737913, Press = -3.70019985266277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12774.769 -12774.769 -12937.991 -12937.991 315.76368 315.76368 48689.234 48689.234 1688.4728 1688.4728 20000 -12782.01 -12782.01 -12939.954 -12939.954 305.55364 305.55364 48763.563 48763.563 -703.2705 -703.2705 Loop time of 83.4186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.172 hours/ns, 11.988 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.167 | 83.167 | 83.167 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062639 | 0.062639 | 0.062639 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16952 | 0.16952 | 0.16952 | 0.0 | 0.20 Other | | 0.01927 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278134 Ave neighs/atom = 319.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.640978087269, Press = -2.63523393982757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12782.01 -12782.01 -12939.954 -12939.954 305.55364 305.55364 48763.563 48763.563 -703.2705 -703.2705 21000 -12777.917 -12777.917 -12939.027 -12939.027 311.67843 311.67843 48679.128 48679.128 1926.1425 1926.1425 Loop time of 84.063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.351 hours/ns, 11.896 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.724 | 83.724 | 83.724 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089158 | 0.089158 | 0.089158 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21743 | 0.21743 | 0.21743 | 0.0 | 0.26 Other | | 0.03229 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27816e+06 ave 1.27816e+06 max 1.27816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278162 Ave neighs/atom = 319.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.659999863782, Press = -1.13596290173832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12777.917 -12777.917 -12939.027 -12939.027 311.67843 311.67843 48679.128 48679.128 1926.1425 1926.1425 22000 -12780.945 -12780.945 -12941.164 -12941.164 309.95419 309.95419 48853.43 48853.43 -3475.7095 -3475.7095 Loop time of 78.7261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.868 hours/ns, 12.702 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.436 | 78.436 | 78.436 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088454 | 0.088454 | 0.088454 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18249 | 0.18249 | 0.18249 | 0.0 | 0.23 Other | | 0.01937 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27824e+06 ave 1.27824e+06 max 1.27824e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278242 Ave neighs/atom = 319.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.676414963091, Press = -2.78285353770602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12780.945 -12780.945 -12941.164 -12941.164 309.95419 309.95419 48853.43 48853.43 -3475.7095 -3475.7095 23000 -12776.91 -12776.91 -12938.102 -12938.102 311.83596 311.83596 48708.343 48708.343 1240.7571 1240.7571 Loop time of 73.834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.509 hours/ns, 13.544 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.575 | 73.575 | 73.575 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075504 | 0.075504 | 0.075504 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16455 | 0.16455 | 0.16455 | 0.0 | 0.22 Other | | 0.01921 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27802e+06 ave 1.27802e+06 max 1.27802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278020 Ave neighs/atom = 319.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.623732133213, Press = -0.338654301157592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12776.91 -12776.91 -12938.102 -12938.102 311.83596 311.83596 48708.343 48708.343 1240.7571 1240.7571 24000 -12777.953 -12777.953 -12938.619 -12938.619 310.81911 310.81911 48790.884 48790.884 -1159.5516 -1159.5516 Loop time of 73.643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.456 hours/ns, 13.579 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.371 | 73.371 | 73.371 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062262 | 0.062262 | 0.062262 | 0.0 | 0.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17683 | 0.17683 | 0.17683 | 0.0 | 0.24 Other | | 0.0326 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27814e+06 ave 1.27814e+06 max 1.27814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278138 Ave neighs/atom = 319.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.588138970834, Press = -2.53602962726509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12777.953 -12777.953 -12938.619 -12938.619 310.81911 310.81911 48790.884 48790.884 -1159.5516 -1159.5516 25000 -12780.372 -12780.372 -12939.712 -12939.712 308.25397 308.25397 48730.406 48730.406 278.48887 278.48887 Loop time of 72.2545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.071 hours/ns, 13.840 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.956 | 71.956 | 71.956 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08644 | 0.08644 | 0.08644 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19259 | 0.19259 | 0.19259 | 0.0 | 0.27 Other | | 0.01952 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277856 Ave neighs/atom = 319.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.567125200952, Press = -1.9611501075005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12780.372 -12780.372 -12939.712 -12939.712 308.25397 308.25397 48730.406 48730.406 278.48887 278.48887 26000 -12775.475 -12775.475 -12938.818 -12938.818 315.99805 315.99805 48750.003 48750.003 -80.09448 -80.09448 Loop time of 70.6963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.638 hours/ns, 14.145 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.432 | 70.432 | 70.432 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08233 | 0.08233 | 0.08233 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.23 Other | | 0.01903 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27831e+06 ave 1.27831e+06 max 1.27831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278312 Ave neighs/atom = 319.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.641440684034, Press = -1.72023207523976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12775.475 -12775.475 -12938.818 -12938.818 315.99805 315.99805 48750.003 48750.003 -80.09448 -80.09448 27000 -12777.876 -12777.876 -12939.33 -12939.33 312.34481 312.34481 48763.813 48763.813 -408.70935 -408.70935 Loop time of 71.1076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.752 hours/ns, 14.063 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.774 | 70.774 | 70.774 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090808 | 0.090808 | 0.090808 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22325 | 0.22325 | 0.22325 | 0.0 | 0.31 Other | | 0.01906 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278246 Ave neighs/atom = 319.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.595122889581, Press = -2.1850858984998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12777.876 -12777.876 -12939.33 -12939.33 312.34481 312.34481 48763.813 48763.813 -408.70935 -408.70935 28000 -12781.177 -12781.177 -12942.625 -12942.625 312.33182 312.33182 48721.012 48721.012 399.00266 399.00266 Loop time of 73.334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.371 hours/ns, 13.636 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.032 | 73.032 | 73.032 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062688 | 0.062688 | 0.062688 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21964 | 0.21964 | 0.21964 | 0.0 | 0.30 Other | | 0.01919 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27815e+06 ave 1.27815e+06 max 1.27815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278146 Ave neighs/atom = 319.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.558282450617, Press = -2.7319924317107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12781.177 -12781.177 -12942.625 -12942.625 312.33182 312.33182 48721.012 48721.012 399.00266 399.00266 29000 -12776.267 -12776.267 -12938.664 -12938.664 314.16925 314.16925 48747.056 48747.056 6.7991903 6.7991903 Loop time of 74.6356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.732 hours/ns, 13.398 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.31 | 74.31 | 74.31 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062092 | 0.062092 | 0.062092 | 0.0 | 0.08 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24445 | 0.24445 | 0.24445 | 0.0 | 0.33 Other | | 0.01923 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27826e+06 ave 1.27826e+06 max 1.27826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278262 Ave neighs/atom = 319.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.513175707425, Press = -0.089034512349282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12776.267 -12776.267 -12938.664 -12938.664 314.16925 314.16925 48747.056 48747.056 6.7991903 6.7991903 30000 -12781.529 -12781.529 -12940.679 -12940.679 307.88486 307.88486 48753.26 48753.26 -464.68528 -464.68528 Loop time of 76.2174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.171 hours/ns, 13.120 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.883 | 75.883 | 75.883 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093555 | 0.093555 | 0.093555 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22121 | 0.22121 | 0.22121 | 0.0 | 0.29 Other | | 0.01948 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27807e+06 ave 1.27807e+06 max 1.27807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278070 Ave neighs/atom = 319.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.514980321701, Press = -3.47356657479861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12781.529 -12781.529 -12940.679 -12940.679 307.88486 307.88486 48753.26 48753.26 -464.68528 -464.68528 31000 -12774.869 -12774.869 -12935.142 -12935.142 310.05945 310.05945 48721.154 48721.154 1018.028 1018.028 Loop time of 74.2936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.637 hours/ns, 13.460 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.92 | 73.92 | 73.92 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11558 | 0.11558 | 0.11558 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19458 | 0.19458 | 0.19458 | 0.0 | 0.26 Other | | 0.06329 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278126 Ave neighs/atom = 319.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.523537544695, Press = 1.85044076067015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12774.869 -12774.869 -12935.142 -12935.142 310.05945 310.05945 48721.154 48721.154 1018.028 1018.028 32000 -12779.3 -12779.3 -12938.495 -12938.495 307.97289 307.97289 48729.807 48729.807 476.59009 476.59009 Loop time of 64.4685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.908 hours/ns, 15.511 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.21 | 64.21 | 64.21 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075546 | 0.075546 | 0.075546 | 0.0 | 0.12 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.25 Other | | 0.01919 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27798e+06 ave 1.27798e+06 max 1.27798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277982 Ave neighs/atom = 319.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.618886797049, Press = -2.77977015245694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12779.3 -12779.3 -12938.495 -12938.495 307.97289 307.97289 48729.807 48729.807 476.59009 476.59009 33000 -12771.405 -12771.405 -12936.681 -12936.681 319.73938 319.73938 48787.642 48787.642 -949.05307 -949.05307 Loop time of 60.0959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.693 hours/ns, 16.640 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.862 | 59.862 | 59.862 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063642 | 0.063642 | 0.063642 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.25 Other | | 0.01898 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27821e+06 ave 1.27821e+06 max 1.27821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278214 Ave neighs/atom = 319.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.665583145924, Press = -0.684898982593112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12771.405 -12771.405 -12936.681 -12936.681 319.73938 319.73938 48787.642 48787.642 -949.05307 -949.05307 34000 -12777.566 -12777.566 -12940.617 -12940.617 315.43218 315.43218 48706.162 48706.162 1151.235 1151.235 Loop time of 61.3664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.046 hours/ns, 16.296 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.132 | 61.132 | 61.132 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062557 | 0.062557 | 0.062557 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.25 Other | | 0.01922 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278054 Ave neighs/atom = 319.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.698741949508, Press = -1.2013509588976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12777.566 -12777.566 -12940.617 -12940.617 315.43218 315.43218 48706.162 48706.162 1151.235 1151.235 35000 -12785.088 -12785.088 -12942.815 -12942.815 305.13395 305.13395 48783.131 48783.131 -1296.4659 -1296.4659 Loop time of 61.1585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.988 hours/ns, 16.351 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.915 | 60.915 | 60.915 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062195 | 0.062195 | 0.062195 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.26 Other | | 0.02003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2783e+06 ave 1.2783e+06 max 1.2783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278298 Ave neighs/atom = 319.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.69331810585, Press = -0.147392972766948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12785.088 -12785.088 -12942.815 -12942.815 305.13395 305.13395 48783.131 48783.131 -1296.4659 -1296.4659 36000 -12777.045 -12777.045 -12938.142 -12938.142 311.65358 311.65358 48687.519 48687.519 2019.4173 2019.4173 Loop time of 64.9 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.028 hours/ns, 15.408 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.642 | 64.642 | 64.642 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088445 | 0.088445 | 0.088445 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.23 Other | | 0.01919 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27792e+06 ave 1.27792e+06 max 1.27792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277922 Ave neighs/atom = 319.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.627937060219, Press = -2.47308925368043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12777.045 -12777.045 -12938.142 -12938.142 311.65358 311.65358 48687.519 48687.519 2019.4173 2019.4173 37000 -12779.812 -12779.812 -12941.935 -12941.935 313.63912 313.63912 48801.975 48801.975 -1784.0484 -1784.0484 Loop time of 60.4999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.806 hours/ns, 16.529 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.268 | 60.268 | 60.268 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061814 | 0.061814 | 0.061814 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.25 Other | | 0.01914 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27827e+06 ave 1.27827e+06 max 1.27827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278272 Ave neighs/atom = 319.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.644337395113, Press = -0.718781329444513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12779.812 -12779.812 -12941.935 -12941.935 313.63912 313.63912 48801.975 48801.975 -1784.0484 -1784.0484 38000 -12777.609 -12777.609 -12937.974 -12937.974 310.23639 310.23639 48756.708 48756.708 -137.16355 -137.16355 Loop time of 63.6545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.404 | 63.404 | 63.404 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062347 | 0.062347 | 0.062347 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16884 | 0.16884 | 0.16884 | 0.0 | 0.27 Other | | 0.01913 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27809e+06 ave 1.27809e+06 max 1.27809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278094 Ave neighs/atom = 319.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.632825449913, Press = -1.11581441344368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12777.609 -12777.609 -12937.974 -12937.974 310.23639 310.23639 48756.708 48756.708 -137.16355 -137.16355 39000 -12778.937 -12778.937 -12942.658 -12942.658 316.72809 316.72809 48750.24 48750.24 -290.33517 -290.33517 Loop time of 61.1236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.979 hours/ns, 16.360 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.892 | 60.892 | 60.892 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062068 | 0.062068 | 0.062068 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.25 Other | | 0.019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.278e+06 ave 1.278e+06 max 1.278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278004 Ave neighs/atom = 319.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647642488318, Press = -1.12854125882619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12778.937 -12778.937 -12942.658 -12942.658 316.72809 316.72809 48750.24 48750.24 -290.33517 -290.33517 40000 -12777.687 -12777.687 -12938.812 -12938.812 311.7067 311.7067 48758.292 48758.292 -229.91969 -229.91969 Loop time of 62.2672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.296 hours/ns, 16.060 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.027 | 62.027 | 62.027 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066856 | 0.066856 | 0.066856 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.25 Other | | 0.01919 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278218 Ave neighs/atom = 319.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.672934514765, Press = -2.47531792483815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12777.687 -12777.687 -12938.812 -12938.812 311.7067 311.7067 48758.292 48758.292 -229.91969 -229.91969 41000 -12782.146 -12782.146 -12941.877 -12941.877 309.0104 309.0104 48769.546 48769.546 -955.13032 -955.13032 Loop time of 63.544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.285 | 63.285 | 63.285 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062475 | 0.062475 | 0.062475 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17754 | 0.17754 | 0.17754 | 0.0 | 0.28 Other | | 0.01938 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278052 Ave neighs/atom = 319.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.65159671605, Press = 0.403715034673253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12782.146 -12782.146 -12941.877 -12941.877 309.0104 309.0104 48769.546 48769.546 -955.13032 -955.13032 42000 -12779.203 -12779.203 -12939.291 -12939.291 309.70144 309.70144 48692.802 48692.802 1710.1693 1710.1693 Loop time of 58.259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.183 hours/ns, 17.165 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.024 | 58.024 | 58.024 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064728 | 0.064728 | 0.064728 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.26 Other | | 0.01876 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27827e+06 ave 1.27827e+06 max 1.27827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278272 Ave neighs/atom = 319.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.673735185357, Press = -1.48184688029564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12779.203 -12779.203 -12939.291 -12939.291 309.70144 309.70144 48692.802 48692.802 1710.1693 1710.1693 43000 -12775.815 -12775.815 -12938.325 -12938.325 314.38698 314.38698 48842.816 48842.816 -2602.3007 -2602.3007 Loop time of 59.3977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.499 hours/ns, 16.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.164 | 59.164 | 59.164 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062733 | 0.062733 | 0.062733 | 0.0 | 0.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.26 Other | | 0.01934 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27821e+06 ave 1.27821e+06 max 1.27821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278208 Ave neighs/atom = 319.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.668490304718, Press = -1.34360994455768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12775.815 -12775.815 -12938.325 -12938.325 314.38698 314.38698 48842.816 48842.816 -2602.3007 -2602.3007 44000 -12776.591 -12776.591 -12942.56 -12942.56 321.07697 321.07697 48664.551 48664.551 2293.2913 2293.2913 Loop time of 57.9054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.085 hours/ns, 17.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.675 | 57.675 | 57.675 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06177 | 0.06177 | 0.06177 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.26 Other | | 0.01901 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27774e+06 ave 1.27774e+06 max 1.27774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277742 Ave neighs/atom = 319.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.66755604712, Press = -0.625886275333403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12776.591 -12776.591 -12942.56 -12942.56 321.07697 321.07697 48664.551 48664.551 2293.2913 2293.2913 45000 -12784.555 -12784.555 -12941.888 -12941.888 304.37207 304.37207 48775.106 48775.106 -1209.3647 -1209.3647 Loop time of 56.4793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.689 hours/ns, 17.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.252 | 56.252 | 56.252 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060798 | 0.060798 | 0.060798 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.26 Other | | 0.01842 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27844e+06 ave 1.27844e+06 max 1.27844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278442 Ave neighs/atom = 319.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.642010481345, Press = -0.973215797742111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12784.555 -12784.555 -12941.888 -12941.888 304.37207 304.37207 48775.106 48775.106 -1209.3647 -1209.3647 46000 -12775.078 -12775.078 -12937.157 -12937.157 313.55168 313.55168 48717.298 48717.298 952.04748 952.04748 Loop time of 54.05 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.014 hours/ns, 18.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.827 | 53.827 | 53.827 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059484 | 0.059484 | 0.059484 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 0.27 Other | | 0.01816 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27824e+06 ave 1.27824e+06 max 1.27824e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278238 Ave neighs/atom = 319.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.639535972458, Press = -0.764896072245027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12775.078 -12775.078 -12937.157 -12937.157 313.55168 313.55168 48717.298 48717.298 952.04748 952.04748 47000 -12781.118 -12781.118 -12937.714 -12937.714 302.94538 302.94538 48794.058 48794.058 -1462.3407 -1462.3407 Loop time of 53.694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.915 hours/ns, 18.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.472 | 53.472 | 53.472 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05934 | 0.05934 | 0.05934 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14476 | 0.14476 | 0.14476 | 0.0 | 0.27 Other | | 0.01804 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278104 Ave neighs/atom = 319.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.672472470925, Press = -0.533420798659453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12781.118 -12781.118 -12937.714 -12937.714 302.94538 302.94538 48794.058 48794.058 -1462.3407 -1462.3407 48000 -12777.255 -12777.255 -12938.471 -12938.471 311.88397 311.88397 48675.45 48675.45 2058.9044 2058.9044 Loop time of 55.4984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.416 hours/ns, 18.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.273 | 55.273 | 55.273 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060031 | 0.060031 | 0.060031 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 0.26 Other | | 0.01828 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27787e+06 ave 1.27787e+06 max 1.27787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277866 Ave neighs/atom = 319.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.711168013537, Press = -1.21695318026942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12777.255 -12777.255 -12938.471 -12938.471 311.88397 311.88397 48675.45 48675.45 2058.9044 2058.9044 49000 -12779.512 -12779.512 -12940.636 -12940.636 311.70478 311.70478 48797.406 48797.406 -1586.4666 -1586.4666 Loop time of 55.1874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.330 hours/ns, 18.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.962 | 54.962 | 54.962 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060242 | 0.060242 | 0.060242 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.27 Other | | 0.01822 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27819e+06 ave 1.27819e+06 max 1.27819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278192 Ave neighs/atom = 319.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.72754535627, Press = -0.479512678087409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12779.512 -12779.512 -12940.636 -12940.636 311.70478 311.70478 48797.406 48797.406 -1586.4666 -1586.4666 50000 -12784.254 -12784.254 -12943.253 -12943.253 307.59488 307.59488 48693.814 48693.814 1311.3403 1311.3403 Loop time of 55.5365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.427 hours/ns, 18.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.31 | 55.31 | 55.31 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060611 | 0.060611 | 0.060611 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 0.26 Other | | 0.01859 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27785e+06 ave 1.27785e+06 max 1.27785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277850 Ave neighs/atom = 319.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744530297027, Press = -0.697299793683058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12784.254 -12784.254 -12943.253 -12943.253 307.59488 307.59488 48693.814 48693.814 1311.3403 1311.3403 51000 -12778.172 -12778.172 -12939.454 -12939.454 312.01119 312.01119 48751.84 48751.84 -183.34289 -183.34289 Loop time of 55.1367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.316 hours/ns, 18.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.911 | 54.911 | 54.911 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060697 | 0.060697 | 0.060697 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14626 | 0.14626 | 0.14626 | 0.0 | 0.27 Other | | 0.01853 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27832e+06 ave 1.27832e+06 max 1.27832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278324 Ave neighs/atom = 319.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716607365693, Press = -1.17242409902562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12778.172 -12778.172 -12939.454 -12939.454 312.01119 312.01119 48751.84 48751.84 -183.34289 -183.34289 52000 -12777.608 -12777.608 -12942.98 -12942.98 319.92196 319.92196 48722.181 48722.181 546.35053 546.35053 Loop time of 55.2765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.355 hours/ns, 18.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.052 | 55.052 | 55.052 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06022 | 0.06022 | 0.06022 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1462 | 0.1462 | 0.1462 | 0.0 | 0.26 Other | | 0.01843 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27796e+06 ave 1.27796e+06 max 1.27796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277962 Ave neighs/atom = 319.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.742339280724, Press = -0.447892192768785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12777.608 -12777.608 -12942.98 -12942.98 319.92196 319.92196 48722.181 48722.181 546.35053 546.35053 53000 -12780.908 -12780.908 -12940.906 -12940.906 309.52754 309.52754 48814.263 48814.263 -1977.0144 -1977.0144 Loop time of 55.6997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.472 hours/ns, 17.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.474 | 55.474 | 55.474 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06061 | 0.06061 | 0.06061 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.26 Other | | 0.0186 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27818e+06 ave 1.27818e+06 max 1.27818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278182 Ave neighs/atom = 319.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772574795978, Press = -1.16929490763138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12780.908 -12780.908 -12940.906 -12940.906 309.52754 309.52754 48814.263 48814.263 -1977.0144 -1977.0144 54000 -12781.273 -12781.273 -12942.518 -12942.518 311.93986 311.93986 48657.688 48657.688 2260.2984 2260.2984 Loop time of 54.6202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.172 hours/ns, 18.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.397 | 54.397 | 54.397 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05974 | 0.05974 | 0.05974 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.27 Other | | 0.01843 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277674 Ave neighs/atom = 319.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.794803549357, Press = -0.776520580586608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12781.273 -12781.273 -12942.518 -12942.518 311.93986 311.93986 48657.688 48657.688 2260.2984 2260.2984 55000 -12776.651 -12776.651 -12941.096 -12941.096 318.12877 318.12877 48777.613 48777.613 -902.11492 -902.11492 Loop time of 55.6842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.468 hours/ns, 17.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.459 | 55.459 | 55.459 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060223 | 0.060223 | 0.060223 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14665 | 0.14665 | 0.14665 | 0.0 | 0.26 Other | | 0.01843 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27847e+06 ave 1.27847e+06 max 1.27847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278474 Ave neighs/atom = 319.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.765877318416, Press = 0.273541864977481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12776.651 -12776.651 -12941.096 -12941.096 318.12877 318.12877 48777.613 48777.613 -902.11492 -902.11492 56000 -12777.303 -12777.303 -12939.146 -12939.146 313.09596 313.09596 48706.061 48706.061 1277.0657 1277.0657 Loop time of 54.9337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.259 hours/ns, 18.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.709 | 54.709 | 54.709 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060148 | 0.060148 | 0.060148 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.27 Other | | 0.01834 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278048 Ave neighs/atom = 319.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771766317115, Press = -0.922540721618596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12777.303 -12777.303 -12939.146 -12939.146 313.09596 313.09596 48706.061 48706.061 1277.0657 1277.0657 57000 -12778.765 -12778.765 -12942.923 -12942.923 317.57437 317.57437 48788.411 48788.411 -1319.5266 -1319.5266 Loop time of 55.2995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.361 hours/ns, 18.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.074 | 55.074 | 55.074 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060452 | 0.060452 | 0.060452 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.26 Other | | 0.01843 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27799e+06 ave 1.27799e+06 max 1.27799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277992 Ave neighs/atom = 319.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.767059500192, Press = -0.374471591160753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12778.765 -12778.765 -12942.923 -12942.923 317.57437 317.57437 48788.411 48788.411 -1319.5266 -1319.5266 58000 -12779.366 -12779.366 -12940.517 -12940.517 311.75875 311.75875 48738.709 48738.709 393.95211 393.95211 Loop time of 56.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.629 hours/ns, 17.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.039 | 56.039 | 56.039 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060929 | 0.060929 | 0.060929 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.26 Other | | 0.01868 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27798e+06 ave 1.27798e+06 max 1.27798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277978 Ave neighs/atom = 319.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780865940479, Press = -0.533035131108946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12779.366 -12779.366 -12940.517 -12940.517 311.75875 311.75875 48738.709 48738.709 393.95211 393.95211 59000 -12777.421 -12777.421 -12940.244 -12940.244 314.99299 314.99299 48756.114 48756.114 -215.07473 -215.07473 Loop time of 57.0008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.834 hours/ns, 17.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.772 | 56.772 | 56.772 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060938 | 0.060938 | 0.060938 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.26 Other | | 0.01891 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27799e+06 ave 1.27799e+06 max 1.27799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277994 Ave neighs/atom = 319.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807070572777, Press = -0.050877263687104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12777.421 -12777.421 -12940.244 -12940.244 314.99299 314.99299 48756.114 48756.114 -215.07473 -215.07473 60000 -12777.206 -12777.206 -12941.489 -12941.489 317.81674 317.81674 48774.313 48774.313 -685.9389 -685.9389 Loop time of 54.8892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.247 hours/ns, 18.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.665 | 54.665 | 54.665 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059947 | 0.059947 | 0.059947 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14548 | 0.14548 | 0.14548 | 0.0 | 0.27 Other | | 0.01833 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278044 Ave neighs/atom = 319.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.855662609645, Press = -0.569729946663503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12777.206 -12777.206 -12941.489 -12941.489 317.81674 317.81674 48774.313 48774.313 -685.9389 -685.9389 61000 -12780.871 -12780.871 -12939.656 -12939.656 307.17948 307.17948 48730.734 48730.734 473.95768 473.95768 Loop time of 56.2314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.537 ns/day, 15.620 hours/ns, 17.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.004 | 56.004 | 56.004 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060805 | 0.060805 | 0.060805 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.26 Other | | 0.01872 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27796e+06 ave 1.27796e+06 max 1.27796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277956 Ave neighs/atom = 319.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865554525618, Press = -0.87363114882498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12780.871 -12780.871 -12939.656 -12939.656 307.17948 307.17948 48730.734 48730.734 473.95768 473.95768 62000 -12777.068 -12777.068 -12937.827 -12937.827 310.9983 310.9983 48742.161 48742.161 72.847824 72.847824 Loop time of 56.1085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.586 hours/ns, 17.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.882 | 55.882 | 55.882 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06077 | 0.06077 | 0.06077 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1473 | 0.1473 | 0.1473 | 0.0 | 0.26 Other | | 0.0186 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27802e+06 ave 1.27802e+06 max 1.27802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278020 Ave neighs/atom = 319.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897482922354, Press = -0.538480609607461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12777.068 -12777.068 -12937.827 -12937.827 310.9983 310.9983 48742.161 48742.161 72.847824 72.847824 63000 -12775.929 -12775.929 -12936.902 -12936.902 311.4135 311.4135 48736.175 48736.175 526.53331 526.53331 Loop time of 54.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.114 hours/ns, 18.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.188 | 54.188 | 54.188 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059986 | 0.059986 | 0.059986 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14533 | 0.14533 | 0.14533 | 0.0 | 0.27 Other | | 0.01836 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278030 Ave neighs/atom = 319.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895728660345, Press = -0.678788980559202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12775.929 -12775.929 -12936.902 -12936.902 311.4135 311.4135 48736.175 48736.175 526.53331 526.53331 64000 -12782.701 -12782.701 -12943.058 -12943.058 310.22104 310.22104 48722.134 48722.134 408.92416 408.92416 Loop time of 56.4087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.669 hours/ns, 17.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.181 | 56.181 | 56.181 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060764 | 0.060764 | 0.060764 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.26 Other | | 0.01861 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277830 Ave neighs/atom = 319.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875929551872, Press = -0.0298329104726845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12782.701 -12782.701 -12943.058 -12943.058 310.22104 310.22104 48722.134 48722.134 408.92416 408.92416 65000 -12778.532 -12778.532 -12940.482 -12940.482 313.30308 313.30308 48794.083 48794.083 -1320.2956 -1320.2956 Loop time of 57.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.912 hours/ns, 17.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.054 | 57.054 | 57.054 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061872 | 0.061872 | 0.061872 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 0.26 Other | | 0.01893 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27844e+06 ave 1.27844e+06 max 1.27844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278444 Ave neighs/atom = 319.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868282720004, Press = -1.38238587309332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12778.532 -12778.532 -12940.482 -12940.482 313.30308 313.30308 48794.083 48794.083 -1320.2956 -1320.2956 66000 -12777.394 -12777.394 -12939.229 -12939.229 313.08085 313.08085 48708.69 48708.69 1140.5116 1140.5116 Loop time of 56.4965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.693 hours/ns, 17.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.269 | 56.269 | 56.269 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06109 | 0.06109 | 0.06109 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.26 Other | | 0.01872 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27789e+06 ave 1.27789e+06 max 1.27789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277892 Ave neighs/atom = 319.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841870773139, Press = -0.0861494379293188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12777.394 -12777.394 -12939.229 -12939.229 313.08085 313.08085 48708.69 48708.69 1140.5116 1140.5116 67000 -12779.019 -12779.019 -12939.952 -12939.952 311.33496 311.33496 48773.406 48773.406 -953.48317 -953.48317 Loop time of 55.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.344 hours/ns, 18.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.013 | 55.013 | 55.013 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060029 | 0.060029 | 0.060029 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.26 Other | | 0.01831 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27807e+06 ave 1.27807e+06 max 1.27807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278074 Ave neighs/atom = 319.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858859960306, Press = -1.40001416197579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12779.019 -12779.019 -12939.952 -12939.952 311.33496 311.33496 48773.406 48773.406 -953.48317 -953.48317 68000 -12771.799 -12771.799 -12935.006 -12935.006 315.73507 315.73507 48708.265 48708.265 1355.4541 1355.4541 Loop time of 55.6841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.468 hours/ns, 17.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.458 | 55.458 | 55.458 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060593 | 0.060593 | 0.060593 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.26 Other | | 0.01843 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27799e+06 ave 1.27799e+06 max 1.27799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277986 Ave neighs/atom = 319.497 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.868130030661, Press = 0.694338845288614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12771.799 -12771.799 -12935.006 -12935.006 315.73507 315.73507 48708.265 48708.265 1355.4541 1355.4541 69000 -12779.943 -12779.943 -12939.437 -12939.437 308.55204 308.55204 48760.023 48760.023 -493.30535 -493.30535 Loop time of 52.0603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.461 hours/ns, 19.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.842 | 51.842 | 51.842 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 0.27 Other | | 0.01775 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27807e+06 ave 1.27807e+06 max 1.27807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278072 Ave neighs/atom = 319.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890306825328, Press = -1.03893253507281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12779.943 -12779.943 -12939.437 -12939.437 308.55204 308.55204 48760.023 48760.023 -493.30535 -493.30535 70000 -12777.361 -12777.361 -12940.192 -12940.192 315.00759 315.00759 48748.722 48748.722 98.434389 98.434389 Loop time of 49.9 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.861 hours/ns, 20.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.686 | 49.686 | 49.686 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057168 | 0.057168 | 0.057168 | 0.0 | 0.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.13972 | 0.13972 | 0.13972 | 0.0 | 0.28 Other | | 0.01737 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27802e+06 ave 1.27802e+06 max 1.27802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278020 Ave neighs/atom = 319.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898397260948, Press = -0.280590714782414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12777.361 -12777.361 -12940.192 -12940.192 315.00759 315.00759 48748.722 48748.722 98.434389 98.434389 71000 -12782.083 -12782.083 -12944.223 -12944.223 313.67243 313.67243 48744.467 48744.467 -411.94605 -411.94605 Loop time of 49.2411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.678 hours/ns, 20.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.028 | 49.028 | 49.028 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056755 | 0.056755 | 0.056755 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.28 Other | | 0.0172 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277914 Ave neighs/atom = 319.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895564329198, Press = -0.842252908939935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12782.083 -12782.083 -12944.223 -12944.223 313.67243 313.67243 48744.467 48744.467 -411.94605 -411.94605 72000 -12777.411 -12777.411 -12939.273 -12939.273 313.13236 313.13236 48718.441 48718.441 946.66529 946.66529 Loop time of 54.2816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.078 hours/ns, 18.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.054 | 54.054 | 54.054 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061037 | 0.061037 | 0.061037 | 0.0 | 0.11 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.27 Other | | 0.0189 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27831e+06 ave 1.27831e+06 max 1.27831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278312 Ave neighs/atom = 319.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.869452721085, Press = 0.0196704050578215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12777.411 -12777.411 -12939.273 -12939.273 313.13236 313.13236 48718.441 48718.441 946.66529 946.66529 73000 -12775.293 -12775.293 -12939.519 -12939.519 317.70689 317.70689 48779.131 48779.131 -835.87492 -835.87492 Loop time of 52.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.626 hours/ns, 18.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.432 | 52.432 | 52.432 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059952 | 0.059952 | 0.059952 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14334 | 0.14334 | 0.14334 | 0.0 | 0.27 Other | | 0.01812 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278062 Ave neighs/atom = 319.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851965651183, Press = -1.25211058008694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12775.293 -12775.293 -12939.519 -12939.519 317.70689 317.70689 48779.131 48779.131 -835.87492 -835.87492 74000 -12783.334 -12783.334 -12944.062 -12944.062 310.93989 310.93989 48714.49 48714.49 491.25984 491.25984 Loop time of 52.1471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.485 hours/ns, 19.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.926 | 51.926 | 51.926 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059601 | 0.059601 | 0.059601 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14348 | 0.14348 | 0.14348 | 0.0 | 0.28 Other | | 0.01814 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27785e+06 ave 1.27785e+06 max 1.27785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277848 Ave neighs/atom = 319.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846774067633, Press = 0.13210528385312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12783.334 -12783.334 -12944.062 -12944.062 310.93989 310.93989 48714.49 48714.49 491.25984 491.25984 75000 -12777.429 -12777.429 -12940.526 -12940.526 315.52216 315.52216 48768.268 48768.268 -570.09488 -570.09488 Loop time of 53.7239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.923 hours/ns, 18.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.499 | 53.499 | 53.499 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060338 | 0.060338 | 0.060338 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14618 | 0.14618 | 0.14618 | 0.0 | 0.27 Other | | 0.01831 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27821e+06 ave 1.27821e+06 max 1.27821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278214 Ave neighs/atom = 319.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832445116088, Press = -1.14007207114463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12777.429 -12777.429 -12940.526 -12940.526 315.52216 315.52216 48768.268 48768.268 -570.09488 -570.09488 76000 -12784.013 -12784.013 -12942.129 -12942.129 305.887 305.887 48718.497 48718.497 508.4832 508.4832 Loop time of 51.8725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.409 hours/ns, 19.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.653 | 51.653 | 51.653 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059217 | 0.059217 | 0.059217 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14272 | 0.14272 | 0.14272 | 0.0 | 0.28 Other | | 0.01803 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27785e+06 ave 1.27785e+06 max 1.27785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277852 Ave neighs/atom = 319.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811255022988, Press = 0.182746120419738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12784.013 -12784.013 -12942.129 -12942.129 305.887 305.887 48718.497 48718.497 508.4832 508.4832 77000 -12777.326 -12777.326 -12938.078 -12938.078 310.98534 310.98534 48760.897 48760.897 -245.72306 -245.72306 Loop time of 52.0411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.456 hours/ns, 19.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.821 | 51.821 | 51.821 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059495 | 0.059495 | 0.059495 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.27 Other | | 0.0179 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27826e+06 ave 1.27826e+06 max 1.27826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278258 Ave neighs/atom = 319.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.796888570313, Press = -0.88993552981263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12777.326 -12777.326 -12938.078 -12938.078 310.98534 310.98534 48760.897 48760.897 -245.72306 -245.72306 78000 -12778.842 -12778.842 -12938.138 -12938.138 308.16801 308.16801 48742.298 48742.298 143.65167 143.65167 Loop time of 53.1894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.775 hours/ns, 18.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.966 | 52.966 | 52.966 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060129 | 0.060129 | 0.060129 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14483 | 0.14483 | 0.14483 | 0.0 | 0.27 Other | | 0.01815 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277864 Ave neighs/atom = 319.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.836859882251, Press = -0.459811454447092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12778.842 -12778.842 -12938.138 -12938.138 308.16801 308.16801 48742.298 48742.298 143.65167 143.65167 79000 -12775.495 -12775.495 -12938.892 -12938.892 316.10287 316.10287 48745.606 48745.606 256.65227 256.65227 Loop time of 52.8525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.681 hours/ns, 18.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.631 | 52.631 | 52.631 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.27 Other | | 0.01823 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278102 Ave neighs/atom = 319.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841787266753, Press = -0.953669926869942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12775.495 -12775.495 -12938.892 -12938.892 316.10287 316.10287 48745.606 48745.606 256.65227 256.65227 80000 -12779.784 -12779.784 -12940.295 -12940.295 310.51855 310.51855 48773.557 48773.557 -634.86502 -634.86502 Loop time of 52.1017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.473 hours/ns, 19.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.88 | 51.88 | 51.88 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059749 | 0.059749 | 0.059749 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14349 | 0.14349 | 0.14349 | 0.0 | 0.28 Other | | 0.01801 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278038 Ave neighs/atom = 319.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.824585138185, Press = 0.195269648977082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12779.784 -12779.784 -12940.295 -12940.295 310.51855 310.51855 48773.557 48773.557 -634.86502 -634.86502 81000 -12780.248 -12780.248 -12941.621 -12941.621 312.18653 312.18653 48699.146 48699.146 1324.7368 1324.7368 Loop time of 53.0369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.732 hours/ns, 18.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.814 | 52.814 | 52.814 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060279 | 0.060279 | 0.060279 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 0.27 Other | | 0.01833 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27776e+06 ave 1.27776e+06 max 1.27776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277760 Ave neighs/atom = 319.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816471063848, Press = -1.39873025957844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12780.248 -12780.248 -12941.621 -12941.621 312.18653 312.18653 48699.146 48699.146 1324.7368 1324.7368 82000 -12774.994 -12774.994 -12940.9 -12940.9 320.95565 320.95565 48763.749 48763.749 -411.28832 -411.28832 Loop time of 52.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.455 hours/ns, 19.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.818 | 51.818 | 51.818 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059103 | 0.059103 | 0.059103 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14247 | 0.14247 | 0.14247 | 0.0 | 0.27 Other | | 0.01794 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278042 Ave neighs/atom = 319.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811403195878, Press = 0.213975363503668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12774.994 -12774.994 -12940.9 -12940.9 320.95565 320.95565 48763.749 48763.749 -411.28832 -411.28832 83000 -12780.525 -12780.525 -12939.588 -12939.588 307.71783 307.71783 48733.595 48733.595 544.59704 544.59704 Loop time of 52.326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.535 hours/ns, 19.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.105 | 52.105 | 52.105 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059972 | 0.059972 | 0.059972 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.27 Other | | 0.01812 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278050 Ave neighs/atom = 319.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828384862026, Press = -0.782159016529789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12780.525 -12780.525 -12939.588 -12939.588 307.71783 307.71783 48733.595 48733.595 544.59704 544.59704 84000 -12780.882 -12780.882 -12939.958 -12939.958 307.7434 307.7434 48738.727 48738.727 154.15091 154.15091 Loop time of 50.2134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.948 hours/ns, 19.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.997 | 49.997 | 49.997 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058386 | 0.058386 | 0.058386 | 0.0 | 0.12 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.28 Other | | 0.01761 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278062 Ave neighs/atom = 319.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844203790489, Press = -0.443484430850803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12780.882 -12780.882 -12939.958 -12939.958 307.7434 307.7434 48738.727 48738.727 154.15091 154.15091 85000 -12772.892 -12772.892 -12936.932 -12936.932 317.34516 317.34516 48786.755 48786.755 -825.85602 -825.85602 Loop time of 49.0229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.762 ns/day, 13.617 hours/ns, 20.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.809 | 48.809 | 48.809 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057791 | 0.057791 | 0.057791 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1391 | 0.1391 | 0.1391 | 0.0 | 0.28 Other | | 0.01738 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27809e+06 ave 1.27809e+06 max 1.27809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278094 Ave neighs/atom = 319.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856377053371, Press = -0.680943178848963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12772.892 -12772.892 -12936.932 -12936.932 317.34516 317.34516 48786.755 48786.755 -825.85602 -825.85602 86000 -12779.802 -12779.802 -12940.979 -12940.979 311.80749 311.80749 48710.604 48710.604 1113.3176 1113.3176 Loop time of 45.7749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.715 hours/ns, 21.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.568 | 45.568 | 45.568 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055613 | 0.055613 | 0.055613 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13461 | 0.13461 | 0.13461 | 0.0 | 0.29 Other | | 0.01635 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277830 Ave neighs/atom = 319.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867270042591, Press = -0.116005079552883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12779.802 -12779.802 -12940.979 -12940.979 311.80749 311.80749 48710.604 48710.604 1113.3176 1113.3176 87000 -12773.548 -12773.548 -12938.219 -12938.219 318.56792 318.56792 48799.142 48799.142 -1194.3827 -1194.3827 Loop time of 45.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.501 | 45.501 | 45.501 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055294 | 0.055294 | 0.055294 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.29 Other | | 0.01626 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278130 Ave neighs/atom = 319.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896797295688, Press = -0.752366109862762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12773.548 -12773.548 -12938.219 -12938.219 318.56792 318.56792 48799.142 48799.142 -1194.3827 -1194.3827 88000 -12779.867 -12779.867 -12941.955 -12941.955 313.57122 313.57122 48709.236 48709.236 989.5449 989.5449 Loop time of 46.4281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.897 hours/ns, 21.539 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.219 | 46.219 | 46.219 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055636 | 0.055636 | 0.055636 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13716 | 0.13716 | 0.13716 | 0.0 | 0.30 Other | | 0.01647 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27759e+06 ave 1.27759e+06 max 1.27759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277590 Ave neighs/atom = 319.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911328934336, Press = -0.307773396621994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12779.867 -12779.867 -12941.955 -12941.955 313.57122 313.57122 48709.236 48709.236 989.5449 989.5449 89000 -12778.237 -12778.237 -12936.89 -12936.89 306.92503 306.92503 48786.056 48786.056 -925.77092 -925.77092 Loop time of 45.7444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.707 hours/ns, 21.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.538 | 45.538 | 45.538 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055321 | 0.055321 | 0.055321 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13477 | 0.13477 | 0.13477 | 0.0 | 0.29 Other | | 0.01638 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27823e+06 ave 1.27823e+06 max 1.27823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278234 Ave neighs/atom = 319.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925669077805, Press = -0.513906171516007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12778.237 -12778.237 -12936.89 -12936.89 306.92503 306.92503 48786.056 48786.056 -925.77092 -925.77092 90000 -12780.813 -12780.813 -12942.51 -12942.51 312.8123 312.8123 48712.221 48712.221 917.14834 917.14834 Loop time of 46.5573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.933 hours/ns, 21.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.349 | 46.349 | 46.349 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055847 | 0.055847 | 0.055847 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13599 | 0.13599 | 0.13599 | 0.0 | 0.29 Other | | 0.01646 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27764e+06 ave 1.27764e+06 max 1.27764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277642 Ave neighs/atom = 319.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913187198676, Press = -0.496556391052268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12780.813 -12780.813 -12942.51 -12942.51 312.8123 312.8123 48712.221 48712.221 917.14834 917.14834 91000 -12774.728 -12774.728 -12936.757 -12936.757 313.45647 313.45647 48773.26 48773.26 -470.41932 -470.41932 Loop time of 45.7395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.705 hours/ns, 21.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.533 | 45.533 | 45.533 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055156 | 0.055156 | 0.055156 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1348 | 0.1348 | 0.1348 | 0.0 | 0.29 Other | | 0.01624 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27814e+06 ave 1.27814e+06 max 1.27814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278136 Ave neighs/atom = 319.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.90173797161, Press = -0.227637336155163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12774.728 -12774.728 -12936.757 -12936.757 313.45647 313.45647 48773.26 48773.26 -470.41932 -470.41932 92000 -12779.318 -12779.318 -12938.276 -12938.276 307.51499 307.51499 48707.833 48707.833 1147.5136 1147.5136 Loop time of 46.2689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.852 hours/ns, 21.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.061 | 46.061 | 46.061 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055552 | 0.055552 | 0.055552 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13594 | 0.13594 | 0.13594 | 0.0 | 0.29 Other | | 0.01659 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277672 Ave neighs/atom = 319.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899451150611, Press = -0.898845105897153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12779.318 -12779.318 -12938.276 -12938.276 307.51499 307.51499 48707.833 48707.833 1147.5136 1147.5136 93000 -12783.38 -12783.38 -12944.429 -12944.429 311.56049 311.56049 48786.339 48786.339 -1494.0307 -1494.0307 Loop time of 45.5163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.643 hours/ns, 21.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.31 | 45.31 | 45.31 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055321 | 0.055321 | 0.055321 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.30 Other | | 0.01619 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27813e+06 ave 1.27813e+06 max 1.27813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278134 Ave neighs/atom = 319.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890400342702, Press = -0.0324437385568887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12783.38 -12783.38 -12944.429 -12944.429 311.56049 311.56049 48786.339 48786.339 -1494.0307 -1494.0307 94000 -12778.441 -12778.441 -12937.099 -12937.099 306.93453 306.93453 48729.017 48729.017 791.93601 791.93601 Loop time of 46.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.922 hours/ns, 21.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.313 | 46.313 | 46.313 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05589 | 0.05589 | 0.05589 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.29 Other | | 0.0165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27818e+06 ave 1.27818e+06 max 1.27818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278176 Ave neighs/atom = 319.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870119755627, Press = -0.817584416285721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12778.441 -12778.441 -12937.099 -12937.099 306.93453 306.93453 48729.017 48729.017 791.93601 791.93601 95000 -12780.505 -12780.505 -12941.19 -12941.19 310.85567 310.85567 48748.513 48748.513 -147.42993 -147.42993 Loop time of 45.5467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.652 hours/ns, 21.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.34 | 45.34 | 45.34 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05548 | 0.05548 | 0.05548 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13447 | 0.13447 | 0.13447 | 0.0 | 0.30 Other | | 0.01633 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27782e+06 ave 1.27782e+06 max 1.27782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277822 Ave neighs/atom = 319.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868802914271, Press = -0.384231986506414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12780.505 -12780.505 -12941.19 -12941.19 310.85567 310.85567 48748.513 48748.513 -147.42993 -147.42993 96000 -12775.983 -12775.983 -12938.411 -12938.411 314.22834 314.22834 48787.449 48787.449 -903.79351 -903.79351 Loop time of 45.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.706 hours/ns, 21.862 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.536 | 45.536 | 45.536 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055069 | 0.055069 | 0.055069 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.29 Other | | 0.0164 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27809e+06 ave 1.27809e+06 max 1.27809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278094 Ave neighs/atom = 319.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886765227047, Press = -0.718581627244285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12775.983 -12775.983 -12938.411 -12938.411 314.22834 314.22834 48787.449 48787.449 -903.79351 -903.79351 97000 -12775.57 -12775.57 -12939.825 -12939.825 317.76346 317.76346 48706.531 48706.531 1247.2752 1247.2752 Loop time of 45.701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.695 hours/ns, 21.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.496 | 45.496 | 45.496 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054526 | 0.054526 | 0.054526 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13456 | 0.13456 | 0.13456 | 0.0 | 0.29 Other | | 0.01635 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27793e+06 ave 1.27793e+06 max 1.27793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277934 Ave neighs/atom = 319.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884255741509, Press = 0.00461964485072605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12775.57 -12775.57 -12939.825 -12939.825 317.76346 317.76346 48706.531 48706.531 1247.2752 1247.2752 98000 -12778.53 -12778.53 -12939.687 -12939.687 311.76937 311.76937 48797.979 48797.979 -1453.0088 -1453.0088 Loop time of 45.3203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.589 hours/ns, 22.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.115 | 45.115 | 45.115 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054962 | 0.054962 | 0.054962 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13381 | 0.13381 | 0.13381 | 0.0 | 0.30 Other | | 0.01604 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278218 Ave neighs/atom = 319.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897051893711, Press = -0.678405516417196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12778.53 -12778.53 -12939.687 -12939.687 311.76937 311.76937 48797.979 48797.979 -1453.0088 -1453.0088 99000 -12776.072 -12776.072 -12941.116 -12941.116 319.28921 319.28921 48656.504 48656.504 2650.4706 2650.4706 Loop time of 47.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.325 hours/ns, 20.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.759 | 47.759 | 47.759 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056374 | 0.056374 | 0.056374 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.29 Other | | 0.01669 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277910 Ave neighs/atom = 319.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901397103072, Press = 0.236891481842936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12776.072 -12776.072 -12941.116 -12941.116 319.28921 319.28921 48656.504 48656.504 2650.4706 2650.4706 100000 -12777.346 -12777.346 -12941.852 -12941.852 318.24766 318.24766 48807.926 48807.926 -1801.6274 -1801.6274 Loop time of 46.05 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.792 hours/ns, 21.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.843 | 45.843 | 45.843 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055404 | 0.055404 | 0.055404 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13521 | 0.13521 | 0.13521 | 0.0 | 0.29 Other | | 0.01642 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27854e+06 ave 1.27854e+06 max 1.27854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278538 Ave neighs/atom = 319.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.926850438064, Press = -0.855708396889047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12777.346 -12777.346 -12941.852 -12941.852 318.24766 318.24766 48807.926 48807.926 -1801.6274 -1801.6274 101000 -12777.995 -12777.995 -12940.41 -12940.41 314.20268 314.20268 48703.659 48703.659 1399.6333 1399.6333 Loop time of 46.5298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.321 | 46.321 | 46.321 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056042 | 0.056042 | 0.056042 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.29 Other | | 0.01646 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277828 Ave neighs/atom = 319.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.924151317696, Press = 0.0746825960518708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12777.995 -12777.995 -12940.41 -12940.41 314.20268 314.20268 48703.659 48703.659 1399.6333 1399.6333 102000 -12783.466 -12783.466 -12939.671 -12939.671 302.18809 302.18809 48763.215 48763.215 -679.88495 -679.88495 Loop time of 46.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.549 | 46.549 | 46.549 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055911 | 0.055911 | 0.055911 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13578 | 0.13578 | 0.13578 | 0.0 | 0.29 Other | | 0.01674 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278032 Ave neighs/atom = 319.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919369177343, Press = -0.792053618153363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12783.466 -12783.466 -12939.671 -12939.671 302.18809 302.18809 48763.215 48763.215 -679.88495 -679.88495 103000 -12776.682 -12776.682 -12937.706 -12937.706 311.51216 311.51216 48706.137 48706.137 1421.1329 1421.1329 Loop time of 46.7831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.995 hours/ns, 21.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.575 | 46.575 | 46.575 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055848 | 0.055848 | 0.055848 | 0.0 | 0.12 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.13572 | 0.13572 | 0.13572 | 0.0 | 0.29 Other | | 0.01653 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27811e+06 ave 1.27811e+06 max 1.27811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278110 Ave neighs/atom = 319.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.90546838246, Press = -0.0905863620853095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12776.682 -12776.682 -12937.706 -12937.706 311.51216 311.51216 48706.137 48706.137 1421.1329 1421.1329 104000 -12779.879 -12779.879 -12941.537 -12941.537 312.73854 312.73854 48773.392 48773.392 -851.01131 -851.01131 Loop time of 46.9808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.050 hours/ns, 21.285 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.772 | 46.772 | 46.772 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056176 | 0.056176 | 0.056176 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13571 | 0.13571 | 0.13571 | 0.0 | 0.29 Other | | 0.01664 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277862 Ave neighs/atom = 319.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900995701301, Press = -0.60708569991215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12779.879 -12779.879 -12941.537 -12941.537 312.73854 312.73854 48773.392 48773.392 -851.01131 -851.01131 105000 -12777.948 -12777.948 -12937.965 -12937.965 309.56361 309.56361 48741.119 48741.119 282.96255 282.96255 Loop time of 46.1119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.686 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.905 | 45.905 | 45.905 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055626 | 0.055626 | 0.055626 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13523 | 0.13523 | 0.13523 | 0.0 | 0.29 Other | | 0.0165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278038 Ave neighs/atom = 319.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902835384603, Press = -0.221103392488735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12777.948 -12777.948 -12937.965 -12937.965 309.56361 309.56361 48741.119 48741.119 282.96255 282.96255 106000 -12783.433 -12783.433 -12943.554 -12943.554 309.76414 309.76414 48767.229 48767.229 -898.8756 -898.8756 Loop time of 46.6199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.411 | 46.411 | 46.411 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055969 | 0.055969 | 0.055969 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13628 | 0.13628 | 0.13628 | 0.0 | 0.29 Other | | 0.01642 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27832e+06 ave 1.27832e+06 max 1.27832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278318 Ave neighs/atom = 319.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883146165787, Press = -0.442022077895836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12783.433 -12783.433 -12943.554 -12943.554 309.76414 309.76414 48767.229 48767.229 -898.8756 -898.8756 107000 -12775.005 -12775.005 -12937.579 -12937.579 314.5108 314.5108 48730.109 48730.109 646.14029 646.14029 Loop time of 46.6139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.405 | 46.405 | 46.405 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055966 | 0.055966 | 0.055966 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13611 | 0.13611 | 0.13611 | 0.0 | 0.29 Other | | 0.0166 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278332 Ave neighs/atom = 319.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881128670353, Press = -0.160843192651138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12775.005 -12775.005 -12937.579 -12937.579 314.5108 314.5108 48730.109 48730.109 646.14029 646.14029 108000 -12779.569 -12779.569 -12940.859 -12940.859 312.0267 312.0267 48730.513 48730.513 344.70005 344.70005 Loop time of 45.6356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.677 hours/ns, 21.913 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.429 | 45.429 | 45.429 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055195 | 0.055195 | 0.055195 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13474 | 0.13474 | 0.13474 | 0.0 | 0.30 Other | | 0.01634 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27819e+06 ave 1.27819e+06 max 1.27819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278186 Ave neighs/atom = 319.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898958359231, Press = -0.713974382488649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12779.569 -12779.569 -12940.859 -12940.859 312.0267 312.0267 48730.513 48730.513 344.70005 344.70005 109000 -12773.487 -12773.487 -12939.159 -12939.159 320.50276 320.50276 48785.712 48785.712 -970.44502 -970.44502 Loop time of 45.8074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.724 hours/ns, 21.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.601 | 45.601 | 45.601 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054821 | 0.054821 | 0.054821 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.29 Other | | 0.01647 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27817e+06 ave 1.27817e+06 max 1.27817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278170 Ave neighs/atom = 319.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914694936933, Press = 0.218569653334526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12773.487 -12773.487 -12939.159 -12939.159 320.50276 320.50276 48785.712 48785.712 -970.44502 -970.44502 110000 -12779.855 -12779.855 -12943.336 -12943.336 316.26541 316.26541 48703.15 48703.15 1100.0447 1100.0447 Loop time of 45.1397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.539 hours/ns, 22.153 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.935 | 44.935 | 44.935 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054713 | 0.054713 | 0.054713 | 0.0 | 0.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.30 Other | | 0.01623 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278054 Ave neighs/atom = 319.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929860311217, Press = -0.956980030037954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12779.855 -12779.855 -12943.336 -12943.336 316.26541 316.26541 48703.15 48703.15 1100.0447 1100.0447 111000 -12772.629 -12772.629 -12938.2 -12938.2 320.30861 320.30861 48784.735 48784.735 -976.54089 -976.54089 Loop time of 46.0657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.796 hours/ns, 21.708 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.859 | 45.859 | 45.859 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054666 | 0.054666 | 0.054666 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.29 Other | | 0.01635 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27814e+06 ave 1.27814e+06 max 1.27814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278144 Ave neighs/atom = 319.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945584300158, Press = -0.0392873309616867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12772.629 -12772.629 -12938.2 -12938.2 320.30861 320.30861 48784.735 48784.735 -976.54089 -976.54089 112000 -12776.596 -12776.596 -12937.641 -12937.641 311.55139 311.55139 48732.809 48732.809 537.63869 537.63869 Loop time of 45.6718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.465 | 45.465 | 45.465 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055353 | 0.055353 | 0.055353 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13475 | 0.13475 | 0.13475 | 0.0 | 0.30 Other | | 0.01634 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.278e+06 ave 1.278e+06 max 1.278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277996 Ave neighs/atom = 319.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94543515905, Press = -0.481663852612106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12776.596 -12776.596 -12937.641 -12937.641 311.55139 311.55139 48732.809 48732.809 537.63869 537.63869 113000 -12784.09 -12784.09 -12943.817 -12943.817 309.00164 309.00164 48745.265 48745.265 -449.34286 -449.34286 Loop time of 46.7708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.561 | 46.561 | 46.561 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055969 | 0.055969 | 0.055969 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1372 | 0.1372 | 0.1372 | 0.0 | 0.29 Other | | 0.01653 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277826 Ave neighs/atom = 319.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.93987234805, Press = -0.336608167532527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12784.09 -12784.09 -12943.817 -12943.817 309.00164 309.00164 48745.265 48745.265 -449.34286 -449.34286 114000 -12778.967 -12778.967 -12938.596 -12938.596 308.81297 308.81297 48780.45 48780.45 -739.10307 -739.10307 Loop time of 45.3967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.610 hours/ns, 22.028 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.191 | 45.191 | 45.191 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055077 | 0.055077 | 0.055077 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.30 Other | | 0.01617 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27853e+06 ave 1.27853e+06 max 1.27853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278526 Ave neighs/atom = 319.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945614509478, Press = 0.0180359243865105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12778.967 -12778.967 -12938.596 -12938.596 308.81297 308.81297 48780.45 48780.45 -739.10307 -739.10307 115000 -12782.122 -12782.122 -12941.719 -12941.719 308.75166 308.75166 48694.793 48694.793 1505.0895 1505.0895 Loop time of 45.3124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.107 | 45.107 | 45.107 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05498 | 0.05498 | 0.05498 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.30 Other | | 0.01609 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277666 Ave neighs/atom = 319.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.952045153204, Press = -0.710820765950263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12782.122 -12782.122 -12941.719 -12941.719 308.75166 308.75166 48694.793 48694.793 1505.0895 1505.0895 116000 -12777.322 -12777.322 -12939.4 -12939.4 313.55144 313.55144 48769.317 48769.317 -575.56615 -575.56615 Loop time of 45.9971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.777 hours/ns, 21.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.79 | 45.79 | 45.79 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055319 | 0.055319 | 0.055319 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13493 | 0.13493 | 0.13493 | 0.0 | 0.29 Other | | 0.01644 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27821e+06 ave 1.27821e+06 max 1.27821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278212 Ave neighs/atom = 319.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 48745.9636581663 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0