# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.878154456615448*${_u_distance} variable latticeconst_converted equal 2.878154456615448*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87815445661545 Lattice spacing in x,y,z = 2.87815 2.87815 2.87815 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7815 28.7815 28.7815) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000448942 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23841.9783966701 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*1*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23841.9783966701*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23841.9783966701 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8008.5908 -8008.5908 -8094.6738 -8094.6738 333.15 333.15 23841.978 23841.978 3856.5338 3856.5338 1000 -7915.1044 -7915.1044 -7997.8271 -7997.8271 320.14533 320.14533 24521.968 24521.968 411.37037 411.37037 Loop time of 11.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.538 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.779 | 11.779 | 11.779 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075716 | 0.075716 | 0.075716 | 0.0 | 0.63 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.099612 | 0.099612 | 0.099612 | 0.0 | 0.83 Other | | 0.01664 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7915.1044 -7915.1044 -7997.8271 -7997.8271 320.14533 320.14533 24521.968 24521.968 411.37037 411.37037 2000 -7916.5027 -7916.5027 -8003.2286 -8003.2286 335.63795 335.63795 24496.341 24496.341 1447.265 1447.265 Loop time of 11.0448 on 1 procs for 1000 steps with 2000 atoms Performance: 7.823 ns/day, 3.068 hours/ns, 90.540 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098512 | 0.098512 | 0.098512 | 0.0 | 0.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 1.33 Other | | 0.01148 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336392 ave 336392 max 336392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336392 Ave neighs/atom = 168.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7916.5027 -7916.5027 -8003.2286 -8003.2286 335.63795 335.63795 24496.341 24496.341 1447.265 1447.265 3000 -7918.0026 -7918.0026 -8003.3591 -8003.3591 330.33831 330.33831 24500.604 24500.604 447.33631 447.33631 Loop time of 14.2944 on 1 procs for 1000 steps with 2000 atoms Performance: 6.044 ns/day, 3.971 hours/ns, 69.957 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.041 | 14.041 | 14.041 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076418 | 0.076418 | 0.076418 | 0.0 | 0.53 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16471 | 0.16471 | 0.16471 | 0.0 | 1.15 Other | | 0.0121 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336306 ave 336306 max 336306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336306 Ave neighs/atom = 168.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7918.0026 -7918.0026 -8003.3591 -8003.3591 330.33831 330.33831 24500.604 24500.604 447.33631 447.33631 4000 -7914.4667 -7914.4667 -8000.5689 -8000.5689 333.22436 333.22436 24506.175 24506.175 1596.2741 1596.2741 Loop time of 12.2014 on 1 procs for 1000 steps with 2000 atoms Performance: 7.081 ns/day, 3.389 hours/ns, 81.958 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.974 | 11.974 | 11.974 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053366 | 0.053366 | 0.053366 | 0.0 | 0.44 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 1.01 Other | | 0.05114 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336282 ave 336282 max 336282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336282 Ave neighs/atom = 168.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7914.4667 -7914.4667 -8000.5689 -8000.5689 333.22436 333.22436 24506.175 24506.175 1596.2741 1596.2741 5000 -7918.7199 -7918.7199 -8005.4122 -8005.4122 335.50805 335.50805 24510.783 24510.783 -1316.3819 -1316.3819 Loop time of 14.1308 on 1 procs for 1000 steps with 2000 atoms Performance: 6.114 ns/day, 3.925 hours/ns, 70.768 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.905 | 13.905 | 13.905 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060908 | 0.060908 | 0.060908 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.90 Other | | 0.03709 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336354 ave 336354 max 336354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336354 Ave neighs/atom = 168.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.218034689417, Press = 588.560713935314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7918.7199 -7918.7199 -8005.4122 -8005.4122 335.50805 335.50805 24510.783 24510.783 -1316.3819 -1316.3819 6000 -7914.475 -7914.475 -8002.7073 -8002.7073 341.46795 341.46795 24522.793 24522.793 -346.43459 -346.43459 Loop time of 13.5294 on 1 procs for 1000 steps with 2000 atoms Performance: 6.386 ns/day, 3.758 hours/ns, 73.913 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072835 | 0.072835 | 0.072835 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17317 | 0.17317 | 0.17317 | 0.0 | 1.28 Other | | 0.02398 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336268 ave 336268 max 336268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336268 Ave neighs/atom = 168.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937365241837, Press = 64.7696794109888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7914.475 -7914.475 -8002.7073 -8002.7073 341.46795 341.46795 24522.793 24522.793 -346.43459 -346.43459 7000 -7918.8795 -7918.8795 -8005.0189 -8005.0189 333.36867 333.36867 24486.073 24486.073 1882.8371 1882.8371 Loop time of 11.9254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.245 ns/day, 3.313 hours/ns, 83.855 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.714 | 11.714 | 11.714 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046307 | 0.046307 | 0.046307 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14121 | 0.14121 | 0.14121 | 0.0 | 1.18 Other | | 0.02419 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336270 ave 336270 max 336270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336270 Ave neighs/atom = 168.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.498979675883, Press = 13.8429845915254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7918.8795 -7918.8795 -8005.0189 -8005.0189 333.36867 333.36867 24486.073 24486.073 1882.8371 1882.8371 8000 -7916.2798 -7916.2798 -8002.427 -8002.427 333.39854 333.39854 24529.595 24529.595 -771.42998 -771.42998 Loop time of 11.7281 on 1 procs for 1000 steps with 2000 atoms Performance: 7.367 ns/day, 3.258 hours/ns, 85.265 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.51 | 11.51 | 11.51 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047594 | 0.047594 | 0.047594 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 1.25 Other | | 0.02397 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336304 ave 336304 max 336304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336304 Ave neighs/atom = 168.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.570237237865, Press = 0.00872788057568179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7916.2798 -7916.2798 -8002.427 -8002.427 333.39854 333.39854 24529.595 24529.595 -771.42998 -771.42998 9000 -7913.1324 -7913.1324 -8001.3694 -8001.3694 341.48629 341.48629 24535.503 24535.503 -547.93389 -547.93389 Loop time of 11.5637 on 1 procs for 1000 steps with 2000 atoms Performance: 7.472 ns/day, 3.212 hours/ns, 86.477 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.362 | 11.362 | 11.362 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077756 | 0.077756 | 0.077756 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.98 Other | | 0.01101 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336314 ave 336314 max 336314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336314 Ave neighs/atom = 168.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.439668874259, Press = -0.119215311089686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7913.1324 -7913.1324 -8001.3694 -8001.3694 341.48629 341.48629 24535.503 24535.503 -547.93389 -547.93389 10000 -7917.0065 -7917.0065 -8001.7728 -8001.7728 328.05444 328.05444 24537.986 24537.986 -611.71764 -611.71764 Loop time of 11.9622 on 1 procs for 1000 steps with 2000 atoms Performance: 7.223 ns/day, 3.323 hours/ns, 83.597 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068702 | 0.068702 | 0.068702 | 0.0 | 0.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.12629 | 0.12629 | 0.12629 | 0.0 | 1.06 Other | | 0.01104 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336312 ave 336312 max 336312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336312 Ave neighs/atom = 168.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.107095769319, Press = 10.3898618956235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7917.0065 -7917.0065 -8001.7728 -8001.7728 328.05444 328.05444 24537.986 24537.986 -611.71764 -611.71764 11000 -7916.0037 -7916.0037 -8002.6102 -8002.6102 335.17591 335.17591 24529.775 24529.775 -515.16558 -515.16558 Loop time of 12.2837 on 1 procs for 1000 steps with 2000 atoms Performance: 7.034 ns/day, 3.412 hours/ns, 81.409 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.088 | 12.088 | 12.088 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069918 | 0.069918 | 0.069918 | 0.0 | 0.57 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.93 Other | | 0.01085 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336284 ave 336284 max 336284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336284 Ave neighs/atom = 168.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739368389714, Press = 5.71531511851285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7916.0037 -7916.0037 -8002.6102 -8002.6102 335.17591 335.17591 24529.775 24529.775 -515.16558 -515.16558 12000 -7913.903 -7913.903 -8001.9431 -8001.9431 340.72436 340.72436 24508.574 24508.574 975.21837 975.21837 Loop time of 13.1774 on 1 procs for 1000 steps with 2000 atoms Performance: 6.557 ns/day, 3.660 hours/ns, 75.887 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046529 | 0.046529 | 0.046529 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14593 | 0.14593 | 0.14593 | 0.0 | 1.11 Other | | 0.01103 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336312 ave 336312 max 336312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336312 Ave neighs/atom = 168.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891368446807, Press = -7.37969737643932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7913.903 -7913.903 -8001.9431 -8001.9431 340.72436 340.72436 24508.574 24508.574 975.21837 975.21837 13000 -7918.1995 -7918.1995 -8005.0301 -8005.0301 336.04362 336.04362 24494.535 24494.535 1472.4399 1472.4399 Loop time of 13.6043 on 1 procs for 1000 steps with 2000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.506 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.324 | 13.324 | 13.324 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07732 | 0.07732 | 0.07732 | 0.0 | 0.57 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.19185 | 0.19185 | 0.19185 | 0.0 | 1.41 Other | | 0.01113 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336346 ave 336346 max 336346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336346 Ave neighs/atom = 168.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785755635805, Press = -7.11434925386257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7918.1995 -7918.1995 -8005.0301 -8005.0301 336.04362 336.04362 24494.535 24494.535 1472.4399 1472.4399 14000 -7919.1977 -7919.1977 -8003.9315 -8003.9315 327.92855 327.92855 24520.044 24520.044 -368.70213 -368.70213 Loop time of 12.4166 on 1 procs for 1000 steps with 2000 atoms Performance: 6.958 ns/day, 3.449 hours/ns, 80.537 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.228 | 12.228 | 12.228 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04717 | 0.04717 | 0.04717 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13083 | 0.13083 | 0.13083 | 0.0 | 1.05 Other | | 0.01101 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336340 ave 336340 max 336340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336340 Ave neighs/atom = 168.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86872347063, Press = 8.17714739888732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7919.1977 -7919.1977 -8003.9315 -8003.9315 327.92855 327.92855 24520.044 24520.044 -368.70213 -368.70213 15000 -7916.5644 -7916.5644 -8001.7084 -8001.7084 329.51619 329.51619 24570.657 24570.657 -3715.457 -3715.457 Loop time of 13.3844 on 1 procs for 1000 steps with 2000 atoms Performance: 6.455 ns/day, 3.718 hours/ns, 74.714 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.13 | 13.13 | 13.13 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04701 | 0.04701 | 0.04701 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19449 | 0.19449 | 0.19449 | 0.0 | 1.45 Other | | 0.01319 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336310 ave 336310 max 336310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336310 Ave neighs/atom = 168.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.553628298497, Press = 1.17650142618091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7916.5644 -7916.5644 -8001.7084 -8001.7084 329.51619 329.51619 24570.657 24570.657 -3715.457 -3715.457 16000 -7919.3798 -7919.3798 -8002.5506 -8002.5506 321.87962 321.87962 24520.4 24520.4 -125.35834 -125.35834 Loop time of 13.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.182 ns/day, 3.882 hours/ns, 71.553 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.729 | 13.729 | 13.729 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073344 | 0.073344 | 0.073344 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 1.16 Other | | 0.01119 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336292 ave 336292 max 336292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336292 Ave neighs/atom = 168.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.560959051906, Press = 2.02889564865083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7919.3798 -7919.3798 -8002.5506 -8002.5506 321.87962 321.87962 24520.4 24520.4 -125.35834 -125.35834 17000 -7913.9514 -7913.9514 -7999.7914 -7999.7914 332.20946 332.20946 24533.076 24533.076 -276.32458 -276.32458 Loop time of 11.3424 on 1 procs for 1000 steps with 2000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.164 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047487 | 0.047487 | 0.047487 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1137 | 0.1137 | 0.1137 | 0.0 | 1.00 Other | | 0.01999 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336354 ave 336354 max 336354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336354 Ave neighs/atom = 168.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.380838249608, Press = 3.02263412062711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7913.9514 -7913.9514 -7999.7914 -7999.7914 332.20946 332.20946 24533.076 24533.076 -276.32458 -276.32458 18000 -7916.6456 -7916.6456 -8002.5113 -8002.5113 332.30891 332.30891 24557.576 24557.576 -3045.6582 -3045.6582 Loop time of 12.5322 on 1 procs for 1000 steps with 2000 atoms Performance: 6.894 ns/day, 3.481 hours/ns, 79.794 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063926 | 0.063926 | 0.063926 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.099675 | 0.099675 | 0.099675 | 0.0 | 0.80 Other | | 0.01103 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336292 ave 336292 max 336292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336292 Ave neighs/atom = 168.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.472496049485, Press = 5.76951108848787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7916.6456 -7916.6456 -8002.5113 -8002.5113 332.30891 332.30891 24557.576 24557.576 -3045.6582 -3045.6582 19000 -7913.0265 -7913.0265 -8001.2599 -8001.2599 341.47242 341.47242 24501.578 24501.578 1470.8714 1470.8714 Loop time of 12.625 on 1 procs for 1000 steps with 2000 atoms Performance: 6.844 ns/day, 3.507 hours/ns, 79.208 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.366 | 12.366 | 12.366 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033983 | 0.033983 | 0.033983 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19699 | 0.19699 | 0.19699 | 0.0 | 1.56 Other | | 0.02802 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336300 ave 336300 max 336300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336300 Ave neighs/atom = 168.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713246225586, Press = 3.75509161387805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7913.0265 -7913.0265 -8001.2599 -8001.2599 341.47242 341.47242 24501.578 24501.578 1470.8714 1470.8714 20000 -7917.8406 -7917.8406 -8003.8237 -8003.8237 332.7636 332.7636 24490.123 24490.123 1956.6159 1956.6159 Loop time of 11.826 on 1 procs for 1000 steps with 2000 atoms Performance: 7.306 ns/day, 3.285 hours/ns, 84.559 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.628 | 11.628 | 11.628 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059688 | 0.059688 | 0.059688 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12722 | 0.12722 | 0.12722 | 0.0 | 1.08 Other | | 0.01091 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336356 ave 336356 max 336356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336356 Ave neighs/atom = 168.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891251283413, Press = 6.93098858192248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7917.8406 -7917.8406 -8003.8237 -8003.8237 332.7636 332.7636 24490.123 24490.123 1956.6159 1956.6159 21000 -7917.5392 -7917.5392 -8001.7019 -8001.7019 325.71837 325.71837 24486.599 24486.599 3263.9074 3263.9074 Loop time of 12.5557 on 1 procs for 1000 steps with 2000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.645 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.362 | 12.362 | 12.362 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047277 | 0.047277 | 0.047277 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13391 | 0.13391 | 0.13391 | 0.0 | 1.07 Other | | 0.01264 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336322 ave 336322 max 336322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336322 Ave neighs/atom = 168.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941140681521, Press = 2.39493507855443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7917.5392 -7917.5392 -8001.7019 -8001.7019 325.71837 325.71837 24486.599 24486.599 3263.9074 3263.9074 22000 -7916.1887 -7916.1887 -8001.116 -8001.116 328.67755 328.67755 24518.089 24518.089 1188.7477 1188.7477 Loop time of 11.5408 on 1 procs for 1000 steps with 2000 atoms Performance: 7.487 ns/day, 3.206 hours/ns, 86.649 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057109 | 0.057109 | 0.057109 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15238 | 0.15238 | 0.15238 | 0.0 | 1.32 Other | | 0.03708 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336396 ave 336396 max 336396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336396 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.960269005588, Press = 1.95957818495095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7916.1887 -7916.1887 -8001.116 -8001.116 328.67755 328.67755 24518.089 24518.089 1188.7477 1188.7477 23000 -7917.6987 -7917.6987 -8000.3239 -8000.3239 319.76816 319.76816 24542.45 24542.45 -790.71256 -790.71256 Loop time of 12.5615 on 1 procs for 1000 steps with 2000 atoms Performance: 6.878 ns/day, 3.489 hours/ns, 79.609 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.369 | 12.369 | 12.369 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055409 | 0.055409 | 0.055409 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.097743 | 0.097743 | 0.097743 | 0.0 | 0.78 Other | | 0.03929 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336372 ave 336372 max 336372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336372 Ave neighs/atom = 168.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.953142366853, Press = 5.24387354534646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7917.6987 -7917.6987 -8000.3239 -8000.3239 319.76816 319.76816 24542.45 24542.45 -790.71256 -790.71256 24000 -7914.3311 -7914.3311 -8000.8471 -8000.8471 334.82571 334.82571 24553.311 24553.311 -1230.9462 -1230.9462 Loop time of 11.5379 on 1 procs for 1000 steps with 2000 atoms Performance: 7.488 ns/day, 3.205 hours/ns, 86.671 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034105 | 0.034105 | 0.034105 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12616 | 0.12616 | 0.12616 | 0.0 | 1.09 Other | | 0.024 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336358 ave 336358 max 336358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336358 Ave neighs/atom = 168.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.999813503694, Press = 0.804163905089565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7914.3311 -7914.3311 -8000.8471 -8000.8471 334.82571 334.82571 24553.311 24553.311 -1230.9462 -1230.9462 25000 -7921.1002 -7921.1002 -8004.8262 -8004.8262 324.0282 324.0282 24517.278 24517.278 -796.19761 -796.19761 Loop time of 11.5386 on 1 procs for 1000 steps with 2000 atoms Performance: 7.488 ns/day, 3.205 hours/ns, 86.666 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073427 | 0.073427 | 0.073427 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.99 Other | | 0.0114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336332 ave 336332 max 336332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336332 Ave neighs/atom = 168.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905181330611, Press = -1.51530490277982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7921.1002 -7921.1002 -8004.8262 -8004.8262 324.0282 324.0282 24517.278 24517.278 -796.19761 -796.19761 26000 -7916.0464 -7916.0464 -8000.7592 -8000.7592 327.84731 327.84731 24516.57 24516.57 1477.9302 1477.9302 Loop time of 10.3004 on 1 procs for 1000 steps with 2000 atoms Performance: 8.388 ns/day, 2.861 hours/ns, 97.083 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062221 | 0.062221 | 0.062221 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13092 | 0.13092 | 0.13092 | 0.0 | 1.27 Other | | 0.0109 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336306 ave 336306 max 336306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336306 Ave neighs/atom = 168.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809057363277, Press = 1.33371847574497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7916.0464 -7916.0464 -8000.7592 -8000.7592 327.84731 327.84731 24516.57 24516.57 1477.9302 1477.9302 27000 -7917.0834 -7917.0834 -8002.7112 -8002.7112 331.38841 331.38841 24497.071 24497.071 2459.4622 2459.4622 Loop time of 10.6711 on 1 procs for 1000 steps with 2000 atoms Performance: 8.097 ns/day, 2.964 hours/ns, 93.711 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.444 | 10.444 | 10.444 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073241 | 0.073241 | 0.073241 | 0.0 | 0.69 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.14271 | 0.14271 | 0.14271 | 0.0 | 1.34 Other | | 0.01141 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336374 ave 336374 max 336374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336374 Ave neighs/atom = 168.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.767429499849, Press = 1.34244764881922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7917.0834 -7917.0834 -8002.7112 -8002.7112 331.38841 331.38841 24497.071 24497.071 2459.4622 2459.4622 28000 -7911.794 -7911.794 -8000.1641 -8000.1641 342.0015 342.0015 24495.558 24495.558 3159.6713 3159.6713 Loop time of 10.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 8.592 ns/day, 2.793 hours/ns, 99.440 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8849 | 9.8849 | 9.8849 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046878 | 0.046878 | 0.046878 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10057 | 0.10057 | 0.10057 | 0.0 | 1.00 Other | | 0.02394 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336420 ave 336420 max 336420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336420 Ave neighs/atom = 168.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.926167512861, Press = -0.60987770715268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7911.794 -7911.794 -8000.1641 -8000.1641 342.0015 342.0015 24495.558 24495.558 3159.6713 3159.6713 29000 -7917.2307 -7917.2307 -8003.2464 -8003.2464 332.88941 332.88941 24515.865 24515.865 73.717574 73.717574 Loop time of 12.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 6.996 ns/day, 3.431 hours/ns, 80.971 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.173 | 12.173 | 12.173 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 1.03 Other | | 0.0109 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336370 ave 336370 max 336370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336370 Ave neighs/atom = 168.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.9485965149, Press = -0.843858687180097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7917.2307 -7917.2307 -8003.2464 -8003.2464 332.88941 332.88941 24515.865 24515.865 73.717574 73.717574 30000 -7916.9355 -7916.9355 -8001.4165 -8001.4165 326.9502 326.9502 24559.159 24559.159 -4262.5927 -4262.5927 Loop time of 11.3626 on 1 procs for 1000 steps with 2000 atoms Performance: 7.604 ns/day, 3.156 hours/ns, 88.008 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.191 | 11.191 | 11.191 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047282 | 0.047282 | 0.047282 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.99 Other | | 0.01124 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336342 ave 336342 max 336342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336342 Ave neighs/atom = 168.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.971828987615, Press = -2.89365628309511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7916.9355 -7916.9355 -8001.4165 -8001.4165 326.9502 326.9502 24559.159 24559.159 -4262.5927 -4262.5927 31000 -7915.326 -7915.326 -8000.6883 -8000.6883 330.36092 330.36092 24538.635 24538.635 -1536.8171 -1536.8171 Loop time of 9.68201 on 1 procs for 1000 steps with 2000 atoms Performance: 8.924 ns/day, 2.689 hours/ns, 103.284 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5115 | 9.5115 | 9.5115 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052664 | 0.052664 | 0.052664 | 0.0 | 0.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.093913 | 0.093913 | 0.093913 | 0.0 | 0.97 Other | | 0.0239 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336274 ave 336274 max 336274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336274 Ave neighs/atom = 168.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937998404835, Press = 2.54332653751732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7915.326 -7915.326 -8000.6883 -8000.6883 330.36092 330.36092 24538.635 24538.635 -1536.8171 -1536.8171 32000 -7919.7978 -7919.7978 -8004.2496 -8004.2496 326.83731 326.83731 24508.861 24508.861 -273.14291 -273.14291 Loop time of 10.2686 on 1 procs for 1000 steps with 2000 atoms Performance: 8.414 ns/day, 2.852 hours/ns, 97.384 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.066 | 10.066 | 10.066 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046572 | 0.046572 | 0.046572 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14482 | 0.14482 | 0.14482 | 0.0 | 1.41 Other | | 0.01095 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336348 ave 336348 max 336348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336348 Ave neighs/atom = 168.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848135907774, Press = 1.1942429276183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7919.7978 -7919.7978 -8004.2496 -8004.2496 326.83731 326.83731 24508.861 24508.861 -273.14291 -273.14291 33000 -7917.348 -7917.348 -8002.7376 -8002.7376 330.46656 330.46656 24483.766 24483.766 2414.9524 2414.9524 Loop time of 10.3444 on 1 procs for 1000 steps with 2000 atoms Performance: 8.352 ns/day, 2.873 hours/ns, 96.671 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.183 | 10.183 | 10.183 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033748 | 0.033748 | 0.033748 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.11631 | 0.11631 | 0.11631 | 0.0 | 1.12 Other | | 0.01095 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336300 ave 336300 max 336300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336300 Ave neighs/atom = 168.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896615745688, Press = 1.50007798478951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7917.348 -7917.348 -8002.7376 -8002.7376 330.46656 330.46656 24483.766 24483.766 2414.9524 2414.9524 34000 -7914.9563 -7914.9563 -8002.657 -8002.657 339.41066 339.41066 24547.463 24547.463 -1704.3361 -1704.3361 Loop time of 9.93501 on 1 procs for 1000 steps with 2000 atoms Performance: 8.697 ns/day, 2.760 hours/ns, 100.654 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7715 | 9.7715 | 9.7715 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041135 | 0.041135 | 0.041135 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1113 | 0.1113 | 0.1113 | 0.0 | 1.12 Other | | 0.01099 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336338 ave 336338 max 336338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336338 Ave neighs/atom = 168.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854769655025, Press = 4.02075393090799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7914.9563 -7914.9563 -8002.657 -8002.657 339.41066 339.41066 24547.463 24547.463 -1704.3361 -1704.3361 35000 -7916.6895 -7916.6895 -8005.1669 -8005.1669 342.41675 342.41675 24508.768 24508.768 759.03971 759.03971 Loop time of 10.8891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.935 ns/day, 3.025 hours/ns, 91.835 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036271 | 0.036271 | 0.036271 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12601 | 0.12601 | 0.12601 | 0.0 | 1.16 Other | | 0.01076 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336388 ave 336388 max 336388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336388 Ave neighs/atom = 168.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935287229476, Press = 2.79399823112183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7916.6895 -7916.6895 -8005.1669 -8005.1669 342.41675 342.41675 24508.768 24508.768 759.03971 759.03971 36000 -7916.9833 -7916.9833 -8001.8516 -8001.8516 328.44905 328.44905 24547.249 24547.249 -1395.7008 -1395.7008 Loop time of 11.6823 on 1 procs for 1000 steps with 2000 atoms Performance: 7.396 ns/day, 3.245 hours/ns, 85.600 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.409 | 11.409 | 11.409 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059883 | 0.059883 | 0.059883 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 1.40 Other | | 0.0499 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336294 ave 336294 max 336294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336294 Ave neighs/atom = 168.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.990704166879, Press = 4.98934488050247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7916.9833 -7916.9833 -8001.8516 -8001.8516 328.44905 328.44905 24547.249 24547.249 -1395.7008 -1395.7008 37000 -7919.8085 -7919.8085 -8002.7001 -8002.7001 320.79921 320.79921 24517.77 24517.77 609.97878 609.97878 Loop time of 10.259 on 1 procs for 1000 steps with 2000 atoms Performance: 8.422 ns/day, 2.850 hours/ns, 97.475 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.045 | 10.045 | 10.045 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065639 | 0.065639 | 0.065639 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13744 | 0.13744 | 0.13744 | 0.0 | 1.34 Other | | 0.01071 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336366 ave 336366 max 336366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336366 Ave neighs/atom = 168.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.029112707071, Press = 2.0751666499299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7919.8085 -7919.8085 -8002.7001 -8002.7001 320.79921 320.79921 24517.77 24517.77 609.97878 609.97878 38000 -7913.3365 -7913.3365 -8000.8214 -8000.8214 338.57539 338.57539 24530.784 24530.784 -649.16783 -649.16783 Loop time of 10.8522 on 1 procs for 1000 steps with 2000 atoms Performance: 7.962 ns/day, 3.015 hours/ns, 92.147 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047482 | 0.047482 | 0.047482 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.098824 | 0.098824 | 0.098824 | 0.0 | 0.91 Other | | 0.01223 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336328 ave 336328 max 336328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336328 Ave neighs/atom = 168.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.052502434897, Press = 1.22528200539359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7913.3365 -7913.3365 -8000.8214 -8000.8214 338.57539 338.57539 24530.784 24530.784 -649.16783 -649.16783 39000 -7919.8794 -7919.8794 -8004.1429 -8004.1429 326.10847 326.10847 24548.165 24548.165 -3049.8806 -3049.8806 Loop time of 12.1964 on 1 procs for 1000 steps with 2000 atoms Performance: 7.084 ns/day, 3.388 hours/ns, 81.991 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.961 | 11.961 | 11.961 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060267 | 0.060267 | 0.060267 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 1.34 Other | | 0.01118 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336324 ave 336324 max 336324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336324 Ave neighs/atom = 168.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.019532927825, Press = 2.03157681539814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7919.8794 -7919.8794 -8004.1429 -8004.1429 326.10847 326.10847 24548.165 24548.165 -3049.8806 -3049.8806 40000 -7914.9645 -7914.9645 -8002.1298 -8002.1298 337.3387 337.3387 24524.894 24524.894 -272.67803 -272.67803 Loop time of 12.837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.900 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.64 | 12.64 | 12.64 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060182 | 0.060182 | 0.060182 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12564 | 0.12564 | 0.12564 | 0.0 | 0.98 Other | | 0.01103 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336294 ave 336294 max 336294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336294 Ave neighs/atom = 168.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.033629922761, Press = 1.13696458137561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7914.9645 -7914.9645 -8002.1298 -8002.1298 337.3387 337.3387 24524.894 24524.894 -272.67803 -272.67803 41000 -7920.0268 -7920.0268 -8003.3204 -8003.3204 322.35471 322.35471 24527.214 24527.214 -802.21964 -802.21964 Loop time of 10.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 8.415 ns/day, 2.852 hours/ns, 97.398 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.092 | 10.092 | 10.092 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046839 | 0.046839 | 0.046839 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11735 | 0.11735 | 0.11735 | 0.0 | 1.14 Other | | 0.01085 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336322 ave 336322 max 336322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336322 Ave neighs/atom = 168.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979382426408, Press = 1.63097098695353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7920.0268 -7920.0268 -8003.3204 -8003.3204 322.35471 322.35471 24527.214 24527.214 -802.21964 -802.21964 42000 -7916.5777 -7916.5777 -8003.3894 -8003.3894 335.96995 335.96995 24540.3 24540.3 -1820.5761 -1820.5761 Loop time of 10.4024 on 1 procs for 1000 steps with 2000 atoms Performance: 8.306 ns/day, 2.890 hours/ns, 96.132 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.207 | 10.207 | 10.207 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092905 | 0.092905 | 0.092905 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.091069 | 0.091069 | 0.091069 | 0.0 | 0.88 Other | | 0.01109 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336300 ave 336300 max 336300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336300 Ave neighs/atom = 168.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.955681267563, Press = 1.83102310536624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7916.5777 -7916.5777 -8003.3894 -8003.3894 335.96995 335.96995 24540.3 24540.3 -1820.5761 -1820.5761 43000 -7914.7214 -7914.7214 -8000.861 -8000.861 333.36901 333.36901 24548.301 24548.301 -1238.11 -1238.11 Loop time of 9.74218 on 1 procs for 1000 steps with 2000 atoms Performance: 8.869 ns/day, 2.706 hours/ns, 102.646 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5659 | 9.5659 | 9.5659 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03381 | 0.03381 | 0.03381 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 1.34 Other | | 0.01204 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336274 ave 336274 max 336274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336274 Ave neighs/atom = 168.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.956629017148, Press = 0.329613320705049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7914.7214 -7914.7214 -8000.861 -8000.861 333.36901 333.36901 24548.301 24548.301 -1238.11 -1238.11 44000 -7917.4771 -7917.4771 -8001.5316 -8001.5316 325.2996 325.2996 24521.328 24521.328 354.61721 354.61721 Loop time of 10.1964 on 1 procs for 1000 steps with 2000 atoms Performance: 8.474 ns/day, 2.832 hours/ns, 98.074 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.018 | 10.018 | 10.018 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049177 | 0.049177 | 0.049177 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10393 | 0.10393 | 0.10393 | 0.0 | 1.02 Other | | 0.02487 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336336 ave 336336 max 336336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336336 Ave neighs/atom = 168.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.994134947625, Press = 1.04339163101778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7917.4771 -7917.4771 -8001.5316 -8001.5316 325.2996 325.2996 24521.328 24521.328 354.61721 354.61721 45000 -7914.1788 -7914.1788 -8000.6156 -8000.6156 334.51942 334.51942 24563.64 24563.64 -3571.1939 -3571.1939 Loop time of 11.583 on 1 procs for 1000 steps with 2000 atoms Performance: 7.459 ns/day, 3.218 hours/ns, 86.333 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.374 | 11.374 | 11.374 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060336 | 0.060336 | 0.060336 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13721 | 0.13721 | 0.13721 | 0.0 | 1.18 Other | | 0.01107 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336316 ave 336316 max 336316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336316 Ave neighs/atom = 168.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.045066294298, Press = 1.41170172016813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7914.1788 -7914.1788 -8000.6156 -8000.6156 334.51942 334.51942 24563.64 24563.64 -3571.1939 -3571.1939 46000 -7916.658 -7916.658 -8002.1014 -8002.1014 330.67473 330.67473 24528.259 24528.259 -61.733885 -61.733885 Loop time of 10.0862 on 1 procs for 1000 steps with 2000 atoms Performance: 8.566 ns/day, 2.802 hours/ns, 99.145 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9199 | 9.9199 | 9.9199 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047519 | 0.047519 | 0.047519 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10789 | 0.10789 | 0.10789 | 0.0 | 1.07 Other | | 0.01088 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336298 ave 336298 max 336298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336298 Ave neighs/atom = 168.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 24520.318520667 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0