# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645806908607*${_u_distance} variable latticeconst_converted equal 2.863645806908607*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364580690861 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.2338195995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2338195995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2338195995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8494.3364 -8494.3364 -8580.4194 -8580.4194 333.15 333.15 23483.234 23483.234 3915.3848 3915.3848 1000 -8403.4984 -8403.4984 -8486.2159 -8486.2159 320.12518 320.12518 23777.383 23777.383 -749.85424 -749.85424 Loop time of 77.9529 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.654 hours/ns, 12.828 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.821 | 77.821 | 77.821 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026921 | 0.026921 | 0.026921 | 0.0 | 0.03 Output | 5.75e-05 | 5.75e-05 | 5.75e-05 | 0.0 | 0.00 Modify | 0.093197 | 0.093197 | 0.093197 | 0.0 | 0.12 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.4984 -8403.4984 -8486.2159 -8486.2159 320.12518 320.12518 23777.383 23777.383 -749.85424 -749.85424 2000 -8404.4487 -8404.4487 -8490.2147 -8490.2147 331.92322 331.92322 23790.525 23790.525 -2120.9419 -2120.9419 Loop time of 80.2944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.076 ns/day, 22.304 hours/ns, 12.454 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.169 | 80.169 | 80.169 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026427 | 0.026427 | 0.026427 | 0.0 | 0.03 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.08709 | 0.08709 | 0.08709 | 0.0 | 0.11 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210758.0 ave 210758 max 210758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210758 Ave neighs/atom = 105.37900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.4487 -8404.4487 -8490.2147 -8490.2147 331.92322 331.92322 23790.525 23790.525 -2120.9419 -2120.9419 3000 -8405.3518 -8405.3518 -8485.8041 -8485.8041 311.35868 311.35868 23736.038 23736.038 2212.4428 2212.4428 Loop time of 82.8474 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.013 hours/ns, 12.070 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.71 | 82.71 | 82.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.099866 | 0.099866 | 0.099866 | 0.0 | 0.12 Other | | 0.01145 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211382.0 ave 211382 max 211382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211382 Ave neighs/atom = 105.69100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.3518 -8405.3518 -8485.8041 -8485.8041 311.35868 311.35868 23736.038 23736.038 2212.4428 2212.4428 4000 -8403.5435 -8403.5435 -8490.1228 -8490.1228 335.07069 335.07069 23736.47 23736.47 1629.6496 1629.6496 Loop time of 84.711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.020 ns/day, 23.531 hours/ns, 11.805 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.551 | 84.551 | 84.551 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026516 | 0.026516 | 0.026516 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.14 Other | | 0.01161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211714.0 ave 211714 max 211714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211714 Ave neighs/atom = 105.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.5435 -8403.5435 -8490.1228 -8490.1228 335.07069 335.07069 23736.47 23736.47 1629.6496 1629.6496 5000 -8405.4635 -8405.4635 -8492.4819 -8492.4819 336.77038 336.77038 23778.041 23778.041 -1464.3489 -1464.3489 Loop time of 84.1282 on 1 procs for 1000 steps with 2000 atoms Performance: 1.027 ns/day, 23.369 hours/ns, 11.887 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.003 | 84.003 | 84.003 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 0.03 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.086904 | 0.086904 | 0.086904 | 0.0 | 0.10 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211810.0 ave 211810 max 211810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211810 Ave neighs/atom = 105.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.212708421525, Press = -193.200820881303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.4635 -8405.4635 -8492.4819 -8492.4819 336.77038 336.77038 23778.041 23778.041 -1464.3489 -1464.3489 6000 -8402.8836 -8402.8836 -8493.2524 -8493.2524 349.73654 349.73654 23769.355 23769.355 -911.59063 -911.59063 Loop time of 82.6242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.951 hours/ns, 12.103 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.435 | 82.435 | 82.435 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026734 | 0.026734 | 0.026734 | 0.0 | 0.03 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.18 Other | | 0.01146 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211772.0 ave 211772 max 211772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211772 Ave neighs/atom = 105.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.881459684811, Press = 15.2536463089108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.8836 -8402.8836 -8493.2524 -8493.2524 349.73654 349.73654 23769.355 23769.355 -911.59063 -911.59063 7000 -8407.156 -8407.156 -8492.2959 -8492.2959 329.49997 329.49997 23749.572 23749.572 466.84471 466.84471 Loop time of 91.4404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.945 ns/day, 25.400 hours/ns, 10.936 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.212 | 91.212 | 91.212 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066508 | 0.066508 | 0.066508 | 0.0 | 0.07 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.17 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212270.0 ave 212270 max 212270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212270 Ave neighs/atom = 106.13500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.545857936513, Press = 20.938108079722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8407.156 -8407.156 -8492.2959 -8492.2959 329.49997 329.49997 23749.572 23749.572 466.84471 466.84471 8000 -8402.9807 -8402.9807 -8490.2896 -8490.2896 337.89441 337.89441 23724.84 23724.84 2617.0889 2617.0889 Loop time of 83.4883 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.191 hours/ns, 11.978 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.339 | 83.339 | 83.339 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026795 | 0.026795 | 0.026795 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.13 Other | | 0.01156 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211970.0 ave 211970 max 211970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211970 Ave neighs/atom = 105.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.521774136477, Press = -17.0805407986509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.9807 -8402.9807 -8490.2896 -8490.2896 337.89441 337.89441 23724.84 23724.84 2617.0889 2617.0889 9000 -8405.7729 -8405.7729 -8489.7825 -8489.7825 325.12577 325.12577 23787.175 23787.175 -1841.1725 -1841.1725 Loop time of 82.5966 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.944 hours/ns, 12.107 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.427 | 82.427 | 82.427 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026489 | 0.026489 | 0.026489 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.13 Other | | 0.03169 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212200.0 ave 212200 max 212200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212200 Ave neighs/atom = 106.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.930133557111, Press = -17.2093732427671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.7729 -8405.7729 -8489.7825 -8489.7825 325.12577 325.12577 23787.175 23787.175 -1841.1725 -1841.1725 10000 -8405.9574 -8405.9574 -8490.0055 -8490.0055 325.27478 325.27478 23780.961 23780.961 -1520.1561 -1520.1561 Loop time of 83.3038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.140 hours/ns, 12.004 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.155 | 83.155 | 83.155 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.13 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211272.0 ave 211272 max 211272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211272 Ave neighs/atom = 105.63600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.952305170901, Press = 10.4162849600099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8405.9574 -8405.9574 -8490.0055 -8490.0055 325.27478 325.27478 23780.961 23780.961 -1520.1561 -1520.1561 11000 -8402.1888 -8402.1888 -8490.074 -8490.074 340.12501 340.12501 23749.171 23749.171 918.06164 918.06164 Loop time of 81.8153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.056 ns/day, 22.726 hours/ns, 12.223 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.645 | 81.645 | 81.645 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.14 Other | | 0.03163 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211324.0 ave 211324 max 211324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211324 Ave neighs/atom = 105.66200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.086873391617, Press = 4.66828403147772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8402.1888 -8402.1888 -8490.074 -8490.074 340.12501 340.12501 23749.171 23749.171 918.06164 918.06164 12000 -8405.7955 -8405.7955 -8490.0584 -8490.0584 326.10617 326.10617 23752.842 23752.842 519.70174 519.70174 Loop time of 87.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.989 ns/day, 24.259 hours/ns, 11.450 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.162 | 87.162 | 87.162 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 0.03 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.15 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211942.0 ave 211942 max 211942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211942 Ave neighs/atom = 105.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.865970728856, Press = -1.53267097559904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.7955 -8405.7955 -8490.0584 -8490.0584 326.10617 326.10617 23752.842 23752.842 519.70174 519.70174 13000 -8403.7579 -8403.7579 -8489.2385 -8489.2385 330.81892 330.81892 23764.473 23764.473 -69.998987 -69.998987 Loop time of 85.6653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.796 hours/ns, 11.673 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.49 | 85.49 | 85.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027011 | 0.027011 | 0.027011 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.16 Other | | 0.01161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211838.0 ave 211838 max 211838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211838 Ave neighs/atom = 105.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.051178054967, Press = -1.14702309018482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.7579 -8403.7579 -8489.2385 -8489.2385 330.81892 330.81892 23764.473 23764.473 -69.998987 -69.998987 14000 -8399.6215 -8399.6215 -8487.0939 -8487.0939 338.52733 338.52733 23776.042 23776.042 -468.62801 -468.62801 Loop time of 85.6285 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.786 hours/ns, 11.678 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.498 | 85.498 | 85.498 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091099 | 0.091099 | 0.091099 | 0.0 | 0.11 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211676.0 ave 211676 max 211676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211676 Ave neighs/atom = 105.83800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.296187915283, Press = -1.40903935879295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8399.6215 -8399.6215 -8487.0939 -8487.0939 338.52733 338.52733 23776.042 23776.042 -468.62801 -468.62801 15000 -8405.3432 -8405.3432 -8491.9237 -8491.9237 335.07548 335.07548 23762.521 23762.521 -345.69583 -345.69583 Loop time of 81.6779 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.688 hours/ns, 12.243 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.529 | 81.529 | 81.529 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026403 | 0.026403 | 0.026403 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090622 | 0.090622 | 0.090622 | 0.0 | 0.11 Other | | 0.0315 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211040.0 ave 211040 max 211040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211040 Ave neighs/atom = 105.52000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.648768276576, Press = 0.469332195641551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.3432 -8405.3432 -8491.9237 -8491.9237 335.07548 335.07548 23762.521 23762.521 -345.69583 -345.69583 16000 -8399.0998 -8399.0998 -8486.6621 -8486.6621 338.87539 338.87539 23758.991 23758.991 785.39637 785.39637 Loop time of 84.4085 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.447 hours/ns, 11.847 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.259 | 84.259 | 84.259 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046444 | 0.046444 | 0.046444 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091267 | 0.091267 | 0.091267 | 0.0 | 0.11 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211740.0 ave 211740 max 211740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211740 Ave neighs/atom = 105.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898513098045, Press = -0.357415531167407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8399.0998 -8399.0998 -8486.6621 -8486.6621 338.87539 338.87539 23758.991 23758.991 785.39637 785.39637 17000 -8404.5904 -8404.5904 -8489.0384 -8489.0384 326.8225 326.8225 23758.992 23758.992 294.77849 294.77849 Loop time of 81.3465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.062 ns/day, 22.596 hours/ns, 12.293 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.197 | 81.197 | 81.197 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046598 | 0.046598 | 0.046598 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.09043 | 0.09043 | 0.09043 | 0.0 | 0.11 Other | | 0.01213 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211400.0 ave 211400 max 211400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211400 Ave neighs/atom = 105.70000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.058317450065, Press = -3.01989190620227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8404.5904 -8404.5904 -8489.0384 -8489.0384 326.8225 326.8225 23758.992 23758.992 294.77849 294.77849 18000 -8403.6135 -8403.6135 -8489.0173 -8489.0173 330.52141 330.52141 23787.762 23787.762 -1634.4813 -1634.4813 Loop time of 85.0775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.016 ns/day, 23.633 hours/ns, 11.754 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.908 | 84.908 | 84.908 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026588 | 0.026588 | 0.026588 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13135 | 0.13135 | 0.13135 | 0.0 | 0.15 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211742.0 ave 211742 max 211742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211742 Ave neighs/atom = 105.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.05290620344, Press = -1.73284183115935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8403.6135 -8403.6135 -8489.0173 -8489.0173 330.52141 330.52141 23787.762 23787.762 -1634.4813 -1634.4813 19000 -8407.6912 -8407.6912 -8493.3061 -8493.3061 331.33847 331.33847 23754.935 23754.935 -72.854369 -72.854369 Loop time of 82.8299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.008 hours/ns, 12.073 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.681 | 82.681 | 82.681 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026411 | 0.026411 | 0.026411 | 0.0 | 0.03 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.13 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211440.0 ave 211440 max 211440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211440 Ave neighs/atom = 105.72000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97673365558, Press = 5.37876517240984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8407.6912 -8407.6912 -8493.3061 -8493.3061 331.33847 331.33847 23754.935 23754.935 -72.854369 -72.854369 20000 -8403.2618 -8403.2618 -8489.8613 -8489.8613 335.149 335.149 23718.333 23718.333 3189.3904 3189.3904 Loop time of 84.4917 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.470 hours/ns, 11.835 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.321 | 84.321 | 84.321 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02648 | 0.02648 | 0.02648 | 0.0 | 0.03 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.16 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212096.0 ave 212096 max 212096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212096 Ave neighs/atom = 106.04800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853449629895, Press = -1.4014205321694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8403.2618 -8403.2618 -8489.8613 -8489.8613 335.149 335.149 23718.333 23718.333 3189.3904 3189.3904 21000 -8408.9609 -8408.9609 -8493.3874 -8493.3874 326.73937 326.73937 23779.691 23779.691 -1861.5413 -1861.5413 Loop time of 83.3061 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.141 hours/ns, 12.004 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.165 | 83.165 | 83.165 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02642 | 0.02642 | 0.02642 | 0.0 | 0.03 Output | 6e-05 | 6e-05 | 6e-05 | 0.0 | 0.00 Modify | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.12 Other | | 0.01177 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212478.0 ave 212478 max 212478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212478 Ave neighs/atom = 106.23900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683897909904, Press = -3.52479761224296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8408.9609 -8408.9609 -8493.3874 -8493.3874 326.73937 326.73937 23779.691 23779.691 -1861.5413 -1861.5413 22000 -8402.4321 -8402.4321 -8489.35 -8489.35 336.38147 336.38147 23786.74 23786.74 -1630.0117 -1630.0117 Loop time of 85.1529 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.654 hours/ns, 11.744 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.022 | 85.022 | 85.022 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.092064 | 0.092064 | 0.092064 | 0.0 | 0.11 Other | | 0.01145 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211674.0 ave 211674 max 211674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211674 Ave neighs/atom = 105.83700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.660104251316, Press = 2.61790760175234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8402.4321 -8402.4321 -8489.35 -8489.35 336.38147 336.38147 23786.74 23786.74 -1630.0117 -1630.0117 23000 -8400.7399 -8400.7399 -8486.7902 -8486.7902 333.02351 333.02351 23732.344 23732.344 2712.8198 2712.8198 Loop time of 80.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 1.071 ns/day, 22.417 hours/ns, 12.392 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.552 | 80.552 | 80.552 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.14 Other | | 0.01156 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211124.0 ave 211124 max 211124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211124 Ave neighs/atom = 105.56200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.681890123613, Press = 1.2992000568764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8400.7399 -8400.7399 -8486.7902 -8486.7902 333.02351 333.02351 23732.344 23732.344 2712.8198 2712.8198 24000 -8402.4813 -8402.4813 -8489.4694 -8489.4694 336.65285 336.65285 23764.71 23764.71 -120.20473 -120.20473 Loop time of 86.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 1.004 ns/day, 23.908 hours/ns, 11.618 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.901 | 85.901 | 85.901 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036828 | 0.036828 | 0.036828 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12065 | 0.12065 | 0.12065 | 0.0 | 0.14 Other | | 0.01156 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212012.0 ave 212012 max 212012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212012 Ave neighs/atom = 106.00600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.750185935449, Press = -4.43450383644208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8402.4813 -8402.4813 -8489.4694 -8489.4694 336.65285 336.65285 23764.71 23764.71 -120.20473 -120.20473 25000 -8400.3522 -8400.3522 -8487.8797 -8487.8797 338.74025 338.74025 23794.364 23794.364 -1857.7246 -1857.7246 Loop time of 78.7053 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.863 hours/ns, 12.706 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.548 | 78.548 | 78.548 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 0.03 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.15 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211506.0 ave 211506 max 211506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211506 Ave neighs/atom = 105.75300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775705627519, Press = 0.451553573632165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8400.3522 -8400.3522 -8487.8797 -8487.8797 338.74025 338.74025 23794.364 23794.364 -1857.7246 -1857.7246 26000 -8404.9369 -8404.9369 -8492.881 -8492.881 340.35293 340.35293 23748.066 23748.066 525.73933 525.73933 Loop time of 84.2257 on 1 procs for 1000 steps with 2000 atoms Performance: 1.026 ns/day, 23.396 hours/ns, 11.873 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.073 | 84.073 | 84.073 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026621 | 0.026621 | 0.026621 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.11446 | 0.11446 | 0.11446 | 0.0 | 0.14 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211104.0 ave 211104 max 211104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211104 Ave neighs/atom = 105.55200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914612117179, Press = 1.42509142421309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8404.9369 -8404.9369 -8492.881 -8492.881 340.35293 340.35293 23748.066 23748.066 525.73933 525.73933 27000 -8404.6381 -8404.6381 -8489.6277 -8489.6277 328.91859 328.91859 23749.853 23749.853 922.5416 922.5416 Loop time of 82.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.936 hours/ns, 12.111 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.4 | 82.4 | 82.4 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027139 | 0.027139 | 0.027139 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.16 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211948.0 ave 211948 max 211948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211948 Ave neighs/atom = 105.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97024637663, Press = -1.06891163492147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8404.6381 -8404.6381 -8489.6277 -8489.6277 328.91859 328.91859 23749.853 23749.853 922.5416 922.5416 28000 -8408.0177 -8408.0177 -8492.3452 -8492.3452 326.35597 326.35597 23777.563 23777.563 -1536.8403 -1536.8403 Loop time of 84.3434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.429 hours/ns, 11.856 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.214 | 84.214 | 84.214 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026451 | 0.026451 | 0.026451 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.091349 | 0.091349 | 0.091349 | 0.0 | 0.11 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211714.0 ave 211714 max 211714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211714 Ave neighs/atom = 105.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.983773151164, Press = -1.95426303700825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8408.0177 -8408.0177 -8492.3452 -8492.3452 326.35597 326.35597 23777.563 23777.563 -1536.8403 -1536.8403 29000 -8403.9292 -8403.9292 -8490.6373 -8490.6373 335.5693 335.5693 23762.395 23762.395 -123.45332 -123.45332 Loop time of 86.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 24.007 hours/ns, 11.571 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.264 | 86.264 | 86.264 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.14 Other | | 0.01438 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211694.0 ave 211694 max 211694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211694 Ave neighs/atom = 105.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868024906469, Press = 2.65105440648697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8403.9292 -8403.9292 -8490.6373 -8490.6373 335.5693 335.5693 23762.395 23762.395 -123.45332 -123.45332 30000 -8405.5131 -8405.5131 -8491.7383 -8491.7383 333.70027 333.70027 23705.415 23705.415 3724.6334 3724.6334 Loop time of 82.675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.965 hours/ns, 12.096 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.505 | 82.505 | 82.505 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.13159 | 0.13159 | 0.13159 | 0.0 | 0.16 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211668.0 ave 211668 max 211668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211668 Ave neighs/atom = 105.83400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874943444222, Press = -1.31509188819605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8405.5131 -8405.5131 -8491.7383 -8491.7383 333.70027 333.70027 23705.415 23705.415 3724.6334 3724.6334 31000 -8403.3704 -8403.3704 -8490.8902 -8490.8902 338.71065 338.71065 23785.629 23785.629 -1643.1625 -1643.1625 Loop time of 85.861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.006 ns/day, 23.850 hours/ns, 11.647 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.689 | 85.689 | 85.689 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13347 | 0.13347 | 0.13347 | 0.0 | 0.16 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212600.0 ave 212600 max 212600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212600 Ave neighs/atom = 106.30000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812010142044, Press = -3.12366650473927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8403.3704 -8403.3704 -8490.8902 -8490.8902 338.71065 338.71065 23785.629 23785.629 -1643.1625 -1643.1625 32000 -8402.4162 -8402.4162 -8488.2787 -8488.2787 332.29664 332.29664 23782.149 23782.149 -1001.6576 -1001.6576 Loop time of 84.5954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.021 ns/day, 23.499 hours/ns, 11.821 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.446 | 84.446 | 84.446 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.13 Other | | 0.01179 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211542.0 ave 211542 max 211542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211542 Ave neighs/atom = 105.77100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752396479481, Press = 1.53381325298103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8402.4162 -8402.4162 -8488.2787 -8488.2787 332.29664 332.29664 23782.149 23782.149 -1001.6576 -1001.6576 33000 -8405.6787 -8405.6787 -8490.4845 -8490.4845 328.20747 328.20747 23745.48 23745.48 1061.2267 1061.2267 Loop time of 82.1262 on 1 procs for 1000 steps with 2000 atoms Performance: 1.052 ns/day, 22.813 hours/ns, 12.176 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.976 | 81.976 | 81.976 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 0.03 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.14 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211150.0 ave 211150 max 211150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211150 Ave neighs/atom = 105.57500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76663334333, Press = 0.210779632376526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8405.6787 -8405.6787 -8490.4845 -8490.4845 328.20747 328.20747 23745.48 23745.48 1061.2267 1061.2267 34000 -8403.788 -8403.788 -8489.3958 -8489.3958 331.31105 331.31105 23755.109 23755.109 703.90297 703.90297 Loop time of 81.6455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.679 hours/ns, 12.248 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.489 | 81.489 | 81.489 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.11809 | 0.11809 | 0.11809 | 0.0 | 0.14 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211678.0 ave 211678 max 211678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211678 Ave neighs/atom = 105.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.767436290535, Press = -0.375778235566984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8403.788 -8403.788 -8489.3958 -8489.3958 331.31105 331.31105 23755.109 23755.109 703.90297 703.90297 35000 -8408.0114 -8408.0114 -8490.7465 -8490.7465 320.19344 320.19344 23760.407 23760.407 -152.7198 -152.7198 Loop time of 81.7505 on 1 procs for 1000 steps with 2000 atoms Performance: 1.057 ns/day, 22.708 hours/ns, 12.232 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.531 | 81.531 | 81.531 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046618 | 0.046618 | 0.046618 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.20 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211912.0 ave 211912 max 211912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211912 Ave neighs/atom = 105.95600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692421436984, Press = -1.18612967647975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8408.0114 -8408.0114 -8490.7465 -8490.7465 320.19344 320.19344 23760.407 23760.407 -152.7198 -152.7198 36000 -8403.7386 -8403.7386 -8489.3477 -8489.3477 331.31638 331.31638 23769.263 23769.263 -408.75904 -408.75904 Loop time of 81.6269 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.674 hours/ns, 12.251 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.497 | 81.497 | 81.497 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091845 | 0.091845 | 0.091845 | 0.0 | 0.11 Other | | 0.01163 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211842.0 ave 211842 max 211842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211842 Ave neighs/atom = 105.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.61569118336, Press = 0.347596311827002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8403.7386 -8403.7386 -8489.3477 -8489.3477 331.31638 331.31638 23769.263 23769.263 -408.75904 -408.75904 37000 -8406.8 -8406.8 -8491.3559 -8491.3559 327.23995 327.23995 23723.204 23723.204 2387.6419 2387.6419 Loop time of 80.9896 on 1 procs for 1000 steps with 2000 atoms Performance: 1.067 ns/day, 22.497 hours/ns, 12.347 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.82 | 80.82 | 80.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046563 | 0.046563 | 0.046563 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.14 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211620.0 ave 211620 max 211620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211620 Ave neighs/atom = 105.81000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.623519696708, Press = 0.0640730029303613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8406.8 -8406.8 -8491.3559 -8491.3559 327.23995 327.23995 23723.204 23723.204 2387.6419 2387.6419 38000 -8404.0006 -8404.0006 -8489.1763 -8489.1763 329.63879 329.63879 23763.58 23763.58 -65.510536 -65.510536 Loop time of 78.6905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.858 hours/ns, 12.708 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.559 | 78.559 | 78.559 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026656 | 0.026656 | 0.026656 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.093487 | 0.093487 | 0.093487 | 0.0 | 0.12 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212378.0 ave 212378 max 212378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212378 Ave neighs/atom = 106.18900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.621564867709, Press = -3.18938196133645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8404.0006 -8404.0006 -8489.1763 -8489.1763 329.63879 329.63879 23763.58 23763.58 -65.510536 -65.510536 39000 -8405.9821 -8405.9821 -8492.5371 -8492.5371 334.97694 334.97694 23807.545 23807.545 -3665.0774 -3665.0774 Loop time of 75.5622 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 20.989 hours/ns, 13.234 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.414 | 75.414 | 75.414 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026858 | 0.026858 | 0.026858 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.14 Other | | 0.01181 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211430.0 ave 211430 max 211430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211430 Ave neighs/atom = 105.71500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.65679537011, Press = 0.170219662305169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8405.9821 -8405.9821 -8492.5371 -8492.5371 334.97694 334.97694 23807.545 23807.545 -3665.0774 -3665.0774 40000 -8402.168 -8402.168 -8490.7043 -8490.7043 342.64474 342.64474 23756.741 23756.741 381.9623 381.9623 Loop time of 76.1306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.147 hours/ns, 13.135 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76 | 76 | 76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028673 | 0.028673 | 0.028673 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.090806 | 0.090806 | 0.090806 | 0.0 | 0.12 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211268.0 ave 211268 max 211268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211268 Ave neighs/atom = 105.63400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698088844929, Press = 0.852400376601868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8402.168 -8402.168 -8490.7043 -8490.7043 342.64474 342.64474 23756.741 23756.741 381.9623 381.9623 41000 -8404.6096 -8404.6096 -8492.9798 -8492.9798 342.00152 342.00152 23751.975 23751.975 387.10697 387.10697 Loop time of 75.6483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.142 ns/day, 21.013 hours/ns, 13.219 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.519 | 75.519 | 75.519 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026506 | 0.026506 | 0.026506 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091511 | 0.091511 | 0.091511 | 0.0 | 0.12 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211984.0 ave 211984 max 211984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211984 Ave neighs/atom = 105.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.726625810202, Press = -0.406184391905579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8404.6096 -8404.6096 -8492.9798 -8492.9798 342.00152 342.00152 23751.975 23751.975 387.10697 387.10697 42000 -8402.6911 -8402.6911 -8488.4749 -8488.4749 331.99204 331.99204 23750.829 23750.829 1131.9975 1131.9975 Loop time of 77.326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.479 hours/ns, 12.932 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.176 | 77.176 | 77.176 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046717 | 0.046717 | 0.046717 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.09145 | 0.09145 | 0.09145 | 0.0 | 0.12 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212128.0 ave 212128 max 212128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212128 Ave neighs/atom = 106.06400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827416866746, Press = -0.761138759181433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8402.6911 -8402.6911 -8488.4749 -8488.4749 331.99204 331.99204 23750.829 23750.829 1131.9975 1131.9975 43000 -8405.0559 -8405.0559 -8492.0309 -8492.0309 336.60227 336.60227 23769.031 23769.031 -847.93009 -847.93009 Loop time of 75.2508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.148 ns/day, 20.903 hours/ns, 13.289 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.101 | 75.101 | 75.101 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.04 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.15 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211826.0 ave 211826 max 211826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211826 Ave neighs/atom = 105.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841180302214, Press = -1.74319494555565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8405.0559 -8405.0559 -8492.0309 -8492.0309 336.60227 336.60227 23769.031 23769.031 -847.93009 -847.93009 44000 -8402.9692 -8402.9692 -8487.6452 -8487.6452 327.70485 327.70485 23804.302 23804.302 -2644.4218 -2644.4218 Loop time of 79.2604 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.017 hours/ns, 12.617 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.098 | 79.098 | 79.098 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026575 | 0.026575 | 0.026575 | 0.0 | 0.03 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.11153 | 0.11153 | 0.11153 | 0.0 | 0.14 Other | | 0.02443 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211892.0 ave 211892 max 211892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211892 Ave neighs/atom = 105.94600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917488021832, Press = 0.256594185022673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8402.9692 -8402.9692 -8487.6452 -8487.6452 327.70485 327.70485 23804.302 23804.302 -2644.4218 -2644.4218 45000 -8406.8751 -8406.8751 -8492.2428 -8492.2428 330.3819 330.3819 23738.566 23738.566 1287.7683 1287.7683 Loop time of 77.4264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.507 hours/ns, 12.915 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.277 | 77.277 | 77.277 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.14 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210974.0 ave 210974 max 210974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210974 Ave neighs/atom = 105.48700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865077845374, Press = 1.40028519076151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8406.8751 -8406.8751 -8492.2428 -8492.2428 330.3819 330.3819 23738.566 23738.566 1287.7683 1287.7683 46000 -8401.744 -8401.744 -8488.9588 -8488.9588 337.53014 337.53014 23738.443 23738.443 1976.7566 1976.7566 Loop time of 77.6753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.576 hours/ns, 12.874 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.546 | 77.546 | 77.546 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 0.03 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.091371 | 0.091371 | 0.091371 | 0.0 | 0.12 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212414.0 ave 212414 max 212414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212414 Ave neighs/atom = 106.20700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842263723041, Press = -1.48112663929304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8401.744 -8401.744 -8488.9588 -8488.9588 337.53014 337.53014 23738.443 23738.443 1976.7566 1976.7566 47000 -8402.4153 -8402.4153 -8490.5006 -8490.5006 340.89913 340.89913 23788.677 23788.677 -1903.2162 -1903.2162 Loop time of 76.7991 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.333 hours/ns, 13.021 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.669 | 76.669 | 76.669 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026524 | 0.026524 | 0.026524 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091717 | 0.091717 | 0.091717 | 0.0 | 0.12 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212084.0 ave 212084 max 212084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212084 Ave neighs/atom = 106.04200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873153461615, Press = -1.37772525355057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8402.4153 -8402.4153 -8490.5006 -8490.5006 340.89913 340.89913 23788.677 23788.677 -1903.2162 -1903.2162 48000 -8403.1148 -8403.1148 -8489.4924 -8489.4924 334.29029 334.29029 23781.126 23781.126 -1118.695 -1118.695 Loop time of 73.5413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.175 ns/day, 20.428 hours/ns, 13.598 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.373 | 73.373 | 73.373 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13025 | 0.13025 | 0.13025 | 0.0 | 0.18 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211310.0 ave 211310 max 211310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211310 Ave neighs/atom = 105.65500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935730155816, Press = 0.866209442243537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8403.1148 -8403.1148 -8489.4924 -8489.4924 334.29029 334.29029 23781.126 23781.126 -1118.695 -1118.695 49000 -8403.4128 -8403.4128 -8489.5153 -8489.5153 333.22576 333.22576 23722.509 23722.509 2895.2352 2895.2352 Loop time of 72.0752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.199 ns/day, 20.021 hours/ns, 13.874 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.945 | 71.945 | 71.945 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026389 | 0.026389 | 0.026389 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091962 | 0.091962 | 0.091962 | 0.0 | 0.13 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211554.0 ave 211554 max 211554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211554 Ave neighs/atom = 105.77700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890462111211, Press = 0.201349103363998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8403.4128 -8403.4128 -8489.5153 -8489.5153 333.22576 333.22576 23722.509 23722.509 2895.2352 2895.2352 50000 -8409.7575 -8409.7575 -8490.6871 -8490.6871 313.20587 313.20587 23744.903 23744.903 908.75563 908.75563 Loop time of 70.41 on 1 procs for 1000 steps with 2000 atoms Performance: 1.227 ns/day, 19.558 hours/ns, 14.203 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.281 | 70.281 | 70.281 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.091009 | 0.091009 | 0.091009 | 0.0 | 0.13 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212250.0 ave 212250 max 212250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212250 Ave neighs/atom = 106.12500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843374378061, Press = -1.26774120197691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8409.7575 -8409.7575 -8490.6871 -8490.6871 313.20587 313.20587 23744.903 23744.903 908.75563 908.75563 51000 -8403.9361 -8403.9361 -8489.1641 -8489.1641 329.84122 329.84122 23778.554 23778.554 -934.07024 -934.07024 Loop time of 72.5498 on 1 procs for 1000 steps with 2000 atoms Performance: 1.191 ns/day, 20.153 hours/ns, 13.784 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.42 | 72.42 | 72.42 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026577 | 0.026577 | 0.026577 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091542 | 0.091542 | 0.091542 | 0.0 | 0.13 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212216.0 ave 212216 max 212216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212216 Ave neighs/atom = 106.10800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827441940699, Press = -0.244316094939072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8403.9361 -8403.9361 -8489.1641 -8489.1641 329.84122 329.84122 23778.554 23778.554 -934.07024 -934.07024 52000 -8404.1486 -8404.1486 -8489.3181 -8489.3181 329.61487 329.61487 23749.502 23749.502 946.79997 946.79997 Loop time of 70.6624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.628 hours/ns, 14.152 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.533 | 70.533 | 70.533 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026505 | 0.026505 | 0.026505 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.091016 | 0.091016 | 0.091016 | 0.0 | 0.13 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211558.0 ave 211558 max 211558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211558 Ave neighs/atom = 105.77900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816251971011, Press = -0.145851757584238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8404.1486 -8404.1486 -8489.3181 -8489.3181 329.61487 329.61487 23749.502 23749.502 946.79997 946.79997 53000 -8402.8497 -8402.8497 -8489.1102 -8489.1102 333.83707 333.83707 23764.49 23764.49 11.073311 11.073311 Loop time of 72.6161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.171 hours/ns, 13.771 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.484 | 72.484 | 72.484 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.094013 | 0.094013 | 0.094013 | 0.0 | 0.13 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211836.0 ave 211836 max 211836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211836 Ave neighs/atom = 105.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850061100706, Press = -1.64038474440746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8402.8497 -8402.8497 -8489.1102 -8489.1102 333.83707 333.83707 23764.49 23764.49 11.073311 11.073311 54000 -8401.5279 -8401.5279 -8490.5761 -8490.5761 344.62576 344.62576 23814.903 23814.903 -3689.6897 -3689.6897 Loop time of 71.7145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.205 ns/day, 19.921 hours/ns, 13.944 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.586 | 71.586 | 71.586 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026529 | 0.026529 | 0.026529 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090957 | 0.090957 | 0.090957 | 0.0 | 0.13 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211610.0 ave 211610 max 211610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211610 Ave neighs/atom = 105.80500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879218917225, Press = -0.115723375403266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8401.5279 -8401.5279 -8490.5761 -8490.5761 344.62576 344.62576 23814.903 23814.903 -3689.6897 -3689.6897 55000 -8405.4446 -8405.4446 -8491.771 -8491.771 334.09208 334.09208 23727.791 23727.791 2073.024 2073.024 Loop time of 72.2814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.195 ns/day, 20.078 hours/ns, 13.835 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.153 | 72.153 | 72.153 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090873 | 0.090873 | 0.090873 | 0.0 | 0.13 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211020.0 ave 211020 max 211020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211020 Ave neighs/atom = 105.51000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942260877361, Press = 1.02317845515896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8405.4446 -8405.4446 -8491.771 -8491.771 334.09208 334.09208 23727.791 23727.791 2073.024 2073.024 56000 -8401.0961 -8401.0961 -8487.8163 -8487.8163 335.61624 335.61624 23753.056 23753.056 931.43059 931.43059 Loop time of 71.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.080 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.854 | 70.854 | 70.854 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046338 | 0.046338 | 0.046338 | 0.0 | 0.07 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.090496 | 0.090496 | 0.090496 | 0.0 | 0.13 Other | | 0.03144 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212344.0 ave 212344 max 212344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212344 Ave neighs/atom = 106.17200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.959590861504, Press = -1.31590156173804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8401.0961 -8401.0961 -8487.8163 -8487.8163 335.61624 335.61624 23753.056 23753.056 931.43059 931.43059 57000 -8405.5177 -8405.5177 -8490.8087 -8490.8087 330.08499 330.08499 23769.354 23769.354 -709.86331 -709.86331 Loop time of 70.2905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.525 hours/ns, 14.227 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.162 | 70.162 | 70.162 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 0.04 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.09067 | 0.09067 | 0.09067 | 0.0 | 0.13 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211548.0 ave 211548 max 211548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211548 Ave neighs/atom = 105.77400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.934515566891, Press = -0.0966247061696967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8405.5177 -8405.5177 -8490.8087 -8490.8087 330.08499 330.08499 23769.354 23769.354 -709.86331 -709.86331 58000 -8401.9659 -8401.9659 -8488.5223 -8488.5223 334.98219 334.98219 23753.105 23753.105 807.71306 807.71306 Loop time of 70.2178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.505 hours/ns, 14.241 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.089 | 70.089 | 70.089 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 0.04 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.091133 | 0.091133 | 0.091133 | 0.0 | 0.13 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211470.0 ave 211470 max 211470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211470 Ave neighs/atom = 105.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90626450537, Press = -0.185189538584668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8401.9659 -8401.9659 -8488.5223 -8488.5223 334.98219 334.98219 23753.105 23753.105 807.71306 807.71306 59000 -8403.0395 -8403.0395 -8491.3698 -8491.3698 341.84718 341.84718 23762.752 23762.752 -98.911544 -98.911544 Loop time of 71.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.765 hours/ns, 14.054 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.005 | 71.005 | 71.005 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026412 | 0.026412 | 0.026412 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.16 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211556.0 ave 211556 max 211556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211556 Ave neighs/atom = 105.77800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905829985986, Press = -1.18004142113741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8403.0395 -8403.0395 -8491.3698 -8491.3698 341.84718 341.84718 23762.752 23762.752 -98.911544 -98.911544 60000 -8404.3276 -8404.3276 -8488.7277 -8488.7277 326.63694 326.63694 23793.298 23793.298 -2077.6903 -2077.6903 Loop time of 72.473 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.131 hours/ns, 13.798 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.337 | 72.337 | 72.337 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026599 | 0.026599 | 0.026599 | 0.0 | 0.04 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.09746 | 0.09746 | 0.09746 | 0.0 | 0.13 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212030.0 ave 212030 max 212030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212030 Ave neighs/atom = 106.01500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.967499618159, Press = -0.332448902053438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8404.3276 -8404.3276 -8488.7277 -8488.7277 326.63694 326.63694 23793.298 23793.298 -2077.6903 -2077.6903 61000 -8403.3887 -8403.3887 -8488.1384 -8488.1384 327.99004 327.99004 23726.839 23726.839 2704.9972 2704.9972 Loop time of 71.0022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.871 | 70.871 | 70.871 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.092983 | 0.092983 | 0.092983 | 0.0 | 0.13 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211262.0 ave 211262 max 211262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211262 Ave neighs/atom = 105.63100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.968200953353, Press = 2.25162529605475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8403.3887 -8403.3887 -8488.1384 -8488.1384 327.99004 327.99004 23726.839 23726.839 2704.9972 2704.9972 62000 -8403.4551 -8403.4551 -8490.51 -8490.51 336.91169 336.91169 23711.634 23711.634 3524.4796 3524.4796 Loop time of 67.9304 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.870 hours/ns, 14.721 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.801 | 67.801 | 67.801 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.091001 | 0.091001 | 0.091001 | 0.0 | 0.13 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212170.0 ave 212170 max 212170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212170 Ave neighs/atom = 106.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.983763587201, Press = -1.57021454901978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8403.4551 -8403.4551 -8490.51 -8490.51 336.91169 336.91169 23711.634 23711.634 3524.4796 3524.4796 63000 -8402.7913 -8402.7913 -8488.3366 -8488.3366 331.06921 331.06921 23787.844 23787.844 -1405.5707 -1405.5707 Loop time of 68.3229 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.979 hours/ns, 14.636 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.194 | 68.194 | 68.194 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090881 | 0.090881 | 0.090881 | 0.0 | 0.13 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212630.0 ave 212630 max 212630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212630 Ave neighs/atom = 106.31500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958157962027, Press = -0.923680393516683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8402.7913 -8402.7913 -8488.3366 -8488.3366 331.06921 331.06921 23787.844 23787.844 -1405.5707 -1405.5707 64000 -8408.2694 -8408.2694 -8493.1713 -8493.1713 328.5794 328.5794 23769.995 23769.995 -1129.7822 -1129.7822 Loop time of 67.8607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.850 hours/ns, 14.736 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.733 | 67.733 | 67.733 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026281 | 0.026281 | 0.026281 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090336 | 0.090336 | 0.090336 | 0.0 | 0.13 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211178.0 ave 211178 max 211178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211178 Ave neighs/atom = 105.58900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923790701202, Press = 0.50089100767451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8408.2694 -8408.2694 -8493.1713 -8493.1713 328.5794 328.5794 23769.995 23769.995 -1129.7822 -1129.7822 65000 -8403.9061 -8403.9061 -8488.2084 -8488.2084 326.25838 326.25838 23744.942 23744.942 1571.009 1571.009 Loop time of 67.4947 on 1 procs for 1000 steps with 2000 atoms Performance: 1.280 ns/day, 18.749 hours/ns, 14.816 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.363 | 67.363 | 67.363 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.094628 | 0.094628 | 0.094628 | 0.0 | 0.14 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211826.0 ave 211826 max 211826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211826 Ave neighs/atom = 105.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.899097840761, Press = -0.111636185790532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8403.9061 -8403.9061 -8488.2084 -8488.2084 326.25838 326.25838 23744.942 23744.942 1571.009 1571.009 66000 -8405.5024 -8405.5024 -8490.6094 -8490.6094 329.37289 329.37289 23765.598 23765.598 -363.60547 -363.60547 Loop time of 67.58 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.772 hours/ns, 14.797 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.451 | 67.451 | 67.451 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.09082 | 0.09082 | 0.09082 | 0.0 | 0.13 Other | | 0.01204 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211952.0 ave 211952 max 211952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211952 Ave neighs/atom = 105.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869662910513, Press = -0.806711953805384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8405.5024 -8405.5024 -8490.6094 -8490.6094 329.37289 329.37289 23765.598 23765.598 -363.60547 -363.60547 67000 -8404.9448 -8404.9448 -8489.7699 -8489.7699 328.28202 328.28202 23792.515 23792.515 -2049.9679 -2049.9679 Loop time of 67.7399 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.817 hours/ns, 14.762 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.61 | 67.61 | 67.61 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026221 | 0.026221 | 0.026221 | 0.0 | 0.04 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.091463 | 0.091463 | 0.091463 | 0.0 | 0.14 Other | | 0.01181 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211852.0 ave 211852 max 211852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211852 Ave neighs/atom = 105.92600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87748274729, Press = 0.63201646894766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8404.9448 -8404.9448 -8489.7699 -8489.7699 328.28202 328.28202 23792.515 23792.515 -2049.9679 -2049.9679 68000 -8404.9595 -8404.9595 -8489.9306 -8489.9306 328.84683 328.84683 23715.469 23715.469 3243.389 3243.389 Loop time of 67.7416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.817 hours/ns, 14.762 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.613 | 67.613 | 67.613 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090813 | 0.090813 | 0.090813 | 0.0 | 0.13 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211276.0 ave 211276 max 211276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211276 Ave neighs/atom = 105.63800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825693777914, Press = 0.837293594702911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8404.9595 -8404.9595 -8489.9306 -8489.9306 328.84683 328.84683 23715.469 23715.469 3243.389 3243.389 69000 -8406.9263 -8406.9263 -8492.2565 -8492.2565 330.23657 330.23657 23746.614 23746.614 720.28626 720.28626 Loop time of 68.1063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.269 ns/day, 18.918 hours/ns, 14.683 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.974 | 67.974 | 67.974 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026337 | 0.026337 | 0.026337 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.094192 | 0.094192 | 0.094192 | 0.0 | 0.14 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212404.0 ave 212404 max 212404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212404 Ave neighs/atom = 106.20200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.826661682024, Press = -1.14182704005455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8406.9263 -8406.9263 -8492.2565 -8492.2565 330.23657 330.23657 23746.614 23746.614 720.28626 720.28626 70000 -8401.9726 -8401.9726 -8488.7502 -8488.7502 335.83857 335.83857 23792.66 23792.66 -1866.2859 -1866.2859 Loop time of 67.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.276 ns/day, 18.811 hours/ns, 14.766 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.593 | 67.593 | 67.593 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090502 | 0.090502 | 0.090502 | 0.0 | 0.13 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212204.0 ave 212204 max 212204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212204 Ave neighs/atom = 106.10200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80649431641, Press = -0.400003079530837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8401.9726 -8401.9726 -8488.7502 -8488.7502 335.83857 335.83857 23792.66 23792.66 -1866.2859 -1866.2859 71000 -8405.4241 -8405.4241 -8490.9868 -8490.9868 331.13645 331.13645 23757.101 23757.101 273.07997 273.07997 Loop time of 68.0325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.898 hours/ns, 14.699 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.904 | 67.904 | 67.904 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026368 | 0.026368 | 0.026368 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090788 | 0.090788 | 0.090788 | 0.0 | 0.13 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211158.0 ave 211158 max 211158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211158 Ave neighs/atom = 105.57900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827803965209, Press = 0.461649380380114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8405.4241 -8405.4241 -8490.9868 -8490.9868 331.13645 331.13645 23757.101 23757.101 273.07997 273.07997 72000 -8399.5877 -8399.5877 -8485.9486 -8485.9486 334.22587 334.22587 23763.524 23763.524 811.65479 811.65479 Loop time of 67.8795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.855 hours/ns, 14.732 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.752 | 67.752 | 67.752 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.090352 | 0.090352 | 0.090352 | 0.0 | 0.13 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211872.0 ave 211872 max 211872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211872 Ave neighs/atom = 105.93600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847028599052, Press = -0.137381034416101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8399.5877 -8399.5877 -8485.9486 -8485.9486 334.22587 334.22587 23763.524 23763.524 811.65479 811.65479 73000 -8404.8897 -8404.8897 -8492.6772 -8492.6772 339.74654 339.74654 23769.285 23769.285 -835.74188 -835.74188 Loop time of 67.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.271 ns/day, 18.875 hours/ns, 14.716 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.824 | 67.824 | 67.824 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090482 | 0.090482 | 0.090482 | 0.0 | 0.13 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211466.0 ave 211466 max 211466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211466 Ave neighs/atom = 105.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89168244696, Press = -0.334691108763335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8404.8897 -8404.8897 -8492.6772 -8492.6772 339.74654 339.74654 23769.285 23769.285 -835.74188 -835.74188 74000 -8403.612 -8403.612 -8489.1038 -8489.1038 330.86186 330.86186 23768.645 23768.645 -292.5074 -292.5074 Loop time of 68.2752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.965 hours/ns, 14.647 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.147 | 68.147 | 68.147 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026238 | 0.026238 | 0.026238 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090936 | 0.090936 | 0.090936 | 0.0 | 0.13 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211758.0 ave 211758 max 211758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211758 Ave neighs/atom = 105.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877154690389, Press = 0.0592618546813651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8403.612 -8403.612 -8489.1038 -8489.1038 330.86186 330.86186 23768.645 23768.645 -292.5074 -292.5074 75000 -8402.2326 -8402.2326 -8490.4789 -8490.4789 341.52199 341.52199 23739.729 23739.729 1553.8821 1553.8821 Loop time of 67.7866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.830 hours/ns, 14.752 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.658 | 67.658 | 67.658 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026335 | 0.026335 | 0.026335 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090279 | 0.090279 | 0.090279 | 0.0 | 0.13 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211274.0 ave 211274 max 211274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211274 Ave neighs/atom = 105.63700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873763577206, Press = 0.0186767086070829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8402.2326 -8402.2326 -8490.4789 -8490.4789 341.52199 341.52199 23739.729 23739.729 1553.8821 1553.8821 76000 -8407.6638 -8407.6638 -8491.8709 -8491.8709 325.89035 325.89035 23756.585 23756.585 90.679053 90.679053 Loop time of 67.4065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.282 ns/day, 18.724 hours/ns, 14.835 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.279 | 67.279 | 67.279 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.08971 | 0.08971 | 0.08971 | 0.0 | 0.13 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211944.0 ave 211944 max 211944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211944 Ave neighs/atom = 105.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841990783473, Press = -1.26293062583019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8407.6638 -8407.6638 -8491.8709 -8491.8709 325.89035 325.89035 23756.585 23756.585 90.679053 90.679053 77000 -8406.147 -8406.147 -8489.8087 -8489.8087 323.77945 323.77945 23798.054 23798.054 -2450.8275 -2450.8275 Loop time of 68.1383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.268 ns/day, 18.927 hours/ns, 14.676 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.009 | 68.009 | 68.009 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090993 | 0.090993 | 0.090993 | 0.0 | 0.13 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211952.0 ave 211952 max 211952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211952 Ave neighs/atom = 105.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834385788596, Press = 0.140827759215585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8406.147 -8406.147 -8489.8087 -8489.8087 323.77945 323.77945 23798.054 23798.054 -2450.8275 -2450.8275 78000 -8398.1561 -8398.1561 -8488.7899 -8488.7899 350.76195 350.76195 23754.151 23754.151 1168.8536 1168.8536 Loop time of 67.7195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.276 ns/day, 18.811 hours/ns, 14.767 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.592 | 67.592 | 67.592 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02606 | 0.02606 | 0.02606 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090317 | 0.090317 | 0.090317 | 0.0 | 0.13 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211126.0 ave 211126 max 211126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211126 Ave neighs/atom = 105.56300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860309414956, Press = 0.462279644867329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8398.1561 -8398.1561 -8488.7899 -8488.7899 350.76195 350.76195 23754.151 23754.151 1168.8536 1168.8536 79000 -8406.6804 -8406.6804 -8491.5677 -8491.5677 328.52259 328.52259 23744.371 23744.371 845.81941 845.81941 Loop time of 67.8476 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.847 hours/ns, 14.739 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.719 | 67.719 | 67.719 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026387 | 0.026387 | 0.026387 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090373 | 0.090373 | 0.090373 | 0.0 | 0.13 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211968.0 ave 211968 max 211968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211968 Ave neighs/atom = 105.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877696859132, Press = -0.665176924719212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8406.6804 -8406.6804 -8491.5677 -8491.5677 328.52259 328.52259 23744.371 23744.371 845.81941 845.81941 80000 -8402.23 -8402.23 -8489.5623 -8489.5623 337.98492 337.98492 23775.578 23775.578 -740.3081 -740.3081 Loop time of 67.7179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.276 ns/day, 18.811 hours/ns, 14.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.589 | 67.589 | 67.589 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026119 | 0.026119 | 0.026119 | 0.0 | 0.04 Output | 5.77e-05 | 5.77e-05 | 5.77e-05 | 0.0 | 0.00 Modify | 0.090893 | 0.090893 | 0.090893 | 0.0 | 0.13 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211638.0 ave 211638 max 211638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211638 Ave neighs/atom = 105.81900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865654980514, Press = -0.436689101309339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8402.23 -8402.23 -8489.5623 -8489.5623 337.98492 337.98492 23775.578 23775.578 -740.3081 -740.3081 81000 -8400.9749 -8400.9749 -8487.2401 -8487.2401 333.85513 333.85513 23777.898 23777.898 -507.61925 -507.61925 Loop time of 68.3695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.264 ns/day, 18.992 hours/ns, 14.626 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.24 | 68.24 | 68.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 0.04 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.091446 | 0.091446 | 0.091446 | 0.0 | 0.13 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211376.0 ave 211376 max 211376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211376 Ave neighs/atom = 105.68800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859371667236, Press = 0.0389167532757521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8400.9749 -8400.9749 -8487.2401 -8487.2401 333.85513 333.85513 23777.898 23777.898 -507.61925 -507.61925 82000 -8405.1376 -8405.1376 -8489.7419 -8489.7419 327.42721 327.42721 23743.479 23743.479 1340.5695 1340.5695 Loop time of 67.9172 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.866 hours/ns, 14.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.788 | 67.788 | 67.788 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.090866 | 0.090866 | 0.090866 | 0.0 | 0.13 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211480.0 ave 211480 max 211480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211480 Ave neighs/atom = 105.74000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887635165926, Press = 0.0838740445298562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8405.1376 -8405.1376 -8489.7419 -8489.7419 327.42721 327.42721 23743.479 23743.479 1340.5695 1340.5695 83000 -8401.0677 -8401.0677 -8489.1742 -8489.1742 340.98127 340.98127 23740.839 23740.839 1880.5364 1880.5364 Loop time of 67.7937 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.832 hours/ns, 14.751 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.665 | 67.665 | 67.665 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.04 Output | 7.05e-05 | 7.05e-05 | 7.05e-05 | 0.0 | 0.00 Modify | 0.09091 | 0.09091 | 0.09091 | 0.0 | 0.13 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211978.0 ave 211978 max 211978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211978 Ave neighs/atom = 105.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922157108139, Press = -1.54373811436201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8401.0677 -8401.0677 -8489.1742 -8489.1742 340.98127 340.98127 23740.839 23740.839 1880.5364 1880.5364 84000 -8404.9562 -8404.9562 -8490.8999 -8490.8999 332.61118 332.61118 23808.642 23808.642 -3219.2752 -3219.2752 Loop time of 68.3295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.264 ns/day, 18.980 hours/ns, 14.635 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.2 | 68.2 | 68.2 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026302 | 0.026302 | 0.026302 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.091117 | 0.091117 | 0.091117 | 0.0 | 0.13 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211918.0 ave 211918 max 211918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211918 Ave neighs/atom = 105.95900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.955955462933, Press = -0.579961368918244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8404.9562 -8404.9562 -8490.8999 -8490.8999 332.61118 332.61118 23808.642 23808.642 -3219.2752 -3219.2752 85000 -8401.204 -8401.204 -8488.3983 -8488.3983 337.45076 337.45076 23765.834 23765.834 212.85084 212.85084 Loop time of 68.164 on 1 procs for 1000 steps with 2000 atoms Performance: 1.268 ns/day, 18.934 hours/ns, 14.670 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.036 | 68.036 | 68.036 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02642 | 0.02642 | 0.02642 | 0.0 | 0.04 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.090345 | 0.090345 | 0.090345 | 0.0 | 0.13 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211342.0 ave 211342 max 211342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211342 Ave neighs/atom = 105.67100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.974541065891, Press = 0.518887453943678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8401.204 -8401.204 -8488.3983 -8488.3983 337.45076 337.45076 23765.834 23765.834 212.85084 212.85084 86000 -8407.9268 -8407.9268 -8494.4929 -8494.4929 335.01987 335.01987 23737.892 23737.892 995.79599 995.79599 Loop time of 68.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.898 hours/ns, 14.699 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.903 | 67.903 | 67.903 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02631 | 0.02631 | 0.02631 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.092198 | 0.092198 | 0.092198 | 0.0 | 0.14 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211466.0 ave 211466 max 211466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211466 Ave neighs/atom = 105.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.968558562558, Press = -0.387644466640684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8407.9268 -8407.9268 -8494.4929 -8494.4929 335.01987 335.01987 23737.892 23737.892 995.79599 995.79599 87000 -8403.4555 -8403.4555 -8489.6135 -8489.6135 333.44019 333.44019 23765.544 23765.544 -164.89317 -164.89317 Loop time of 68.2698 on 1 procs for 1000 steps with 2000 atoms Performance: 1.266 ns/day, 18.964 hours/ns, 14.648 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.141 | 68.141 | 68.141 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.09082 | 0.09082 | 0.09082 | 0.0 | 0.13 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212540.0 ave 212540 max 212540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212540 Ave neighs/atom = 106.27000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.953345396448, Press = -0.66465033707429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8403.4555 -8403.4555 -8489.6135 -8489.6135 333.44019 333.44019 23765.544 23765.544 -164.89317 -164.89317 88000 -8404.4302 -8404.4302 -8489.6123 -8489.6123 329.66374 329.66374 23789.824 23789.824 -1931.8694 -1931.8694 Loop time of 68.0809 on 1 procs for 1000 steps with 2000 atoms Performance: 1.269 ns/day, 18.911 hours/ns, 14.688 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.952 | 67.952 | 67.952 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026352 | 0.026352 | 0.026352 | 0.0 | 0.04 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.091211 | 0.091211 | 0.091211 | 0.0 | 0.13 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211522.0 ave 211522 max 211522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211522 Ave neighs/atom = 105.76100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23761.4905082164 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0