# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863657310605049*${_u_distance} variable latticeconst_converted equal 2.863657310605049*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86365731060505 Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_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 23483.5168277961 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5168277961/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5168277961/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5168277961/(1*1*${_u_distance}) variable V0_metal equal 23483.5168277961/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.5168277961*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.5168277961 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5883 -8514.5883 -8580 -8580 253.15 253.15 23483.517 23483.517 2975.1832 2975.1832 1000 -8446.7035 -8446.7035 -8509.5405 -8509.5405 243.18602 243.18602 23731.146 23731.146 -2860.3152 -2860.3152 Loop time of 32.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 2.627 ns/day, 9.136 hours/ns, 30.404 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.722 | 32.722 | 32.722 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056101 | 0.056101 | 0.056101 | 0.0 | 0.17 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.31 Other | | 0.01049 | | | 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8446.7035 -8446.7035 -8509.5405 -8509.5405 243.18602 243.18602 23731.146 23731.146 -2860.3152 -2860.3152 2000 -8446.6706 -8446.6706 -8510.7992 -8510.7992 248.18428 248.18428 23653.016 23653.016 2548.648 2548.648 Loop time of 34.5807 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.606 hours/ns, 28.918 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.412 | 34.412 | 34.412 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025255 | 0.025255 | 0.025255 | 0.0 | 0.07 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.33 Other | | 0.03038 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8446.6706 -8446.6706 -8510.7992 -8510.7992 248.18428 248.18428 23653.016 23653.016 2548.648 2548.648 3000 -8447.9939 -8447.9939 -8513.5349 -8513.5349 253.65056 253.65056 23699.374 23699.374 -1079.482 -1079.482 Loop time of 36.7801 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.217 hours/ns, 27.189 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.662 | 36.662 | 36.662 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025151 | 0.025151 | 0.025151 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.082356 | 0.082356 | 0.082356 | 0.0 | 0.22 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128076.0 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8447.9939 -8447.9939 -8513.5349 -8513.5349 253.65056 253.65056 23699.374 23699.374 -1079.482 -1079.482 4000 -8445.4432 -8445.4432 -8510.5917 -8510.5917 252.1312 252.1312 23680.859 23680.859 705.92972 705.92972 Loop time of 33.789 on 1 procs for 1000 steps with 2000 atoms Performance: 2.557 ns/day, 9.386 hours/ns, 29.595 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.627 | 33.627 | 33.627 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02525 | 0.02525 | 0.02525 | 0.0 | 0.07 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.37 Other | | 0.0106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128016.0 ave 128016 max 128016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128016 Ave neighs/atom = 64.008000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.4432 -8445.4432 -8510.5917 -8510.5917 252.1312 252.1312 23680.859 23680.859 705.92972 705.92972 5000 -8448.6929 -8448.6929 -8512.4736 -8512.4736 246.83752 246.83752 23682.291 23682.291 119.14089 119.14089 Loop time of 34.7967 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.666 hours/ns, 28.738 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.675 | 34.675 | 34.675 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027515 | 0.027515 | 0.027515 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.08339 | 0.08339 | 0.08339 | 0.0 | 0.24 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.682865403905, Press = -296.424066512964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8448.6929 -8448.6929 -8512.4736 -8512.4736 246.83752 246.83752 23682.291 23682.291 119.14089 119.14089 6000 -8446.7063 -8446.7063 -8509.7948 -8509.7948 244.15887 244.15887 23671.635 23671.635 1476.2545 1476.2545 Loop time of 33.0012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.618 ns/day, 9.167 hours/ns, 30.302 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.877 | 32.877 | 32.877 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.088284 | 0.088284 | 0.088284 | 0.0 | 0.27 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128016.0 ave 128016 max 128016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128016 Ave neighs/atom = 64.008000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.673501482827, Press = -5.70482369286498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.7063 -8446.7063 -8509.7948 -8509.7948 244.15887 244.15887 23671.635 23671.635 1476.2545 1476.2545 7000 -8448.1136 -8448.1136 -8513.1757 -8513.1757 251.79685 251.79685 23717.125 23717.125 -2219.1367 -2219.1367 Loop time of 34.7397 on 1 procs for 1000 steps with 2000 atoms Performance: 2.487 ns/day, 9.650 hours/ns, 28.786 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.619 | 34.619 | 34.619 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.085224 | 0.085224 | 0.085224 | 0.0 | 0.25 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.288005715423, Press = -34.3614265005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8448.1136 -8448.1136 -8513.1757 -8513.1757 251.79685 251.79685 23717.125 23717.125 -2219.1367 -2219.1367 8000 -8444.5247 -8444.5247 -8512.6058 -8512.6058 263.48078 263.48078 23681.879 23681.879 448.49138 448.49138 Loop time of 33.4313 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.286 hours/ns, 29.912 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.291 | 33.291 | 33.291 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045108 | 0.045108 | 0.045108 | 0.0 | 0.13 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.08496 | 0.08496 | 0.08496 | 0.0 | 0.25 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.342275252118, Press = 22.6601425568277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8444.5247 -8444.5247 -8512.6058 -8512.6058 263.48078 263.48078 23681.879 23681.879 448.49138 448.49138 9000 -8447.3032 -8447.3032 -8513.2901 -8513.2901 255.37589 255.37589 23677.962 23677.962 451.21405 451.21405 Loop time of 33.7344 on 1 procs for 1000 steps with 2000 atoms Performance: 2.561 ns/day, 9.371 hours/ns, 29.643 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.612 | 33.612 | 33.612 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086574 | 0.086574 | 0.086574 | 0.0 | 0.26 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004.0 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.644878095753, Press = -16.5896556280754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.3032 -8447.3032 -8513.2901 -8513.2901 255.37589 255.37589 23677.962 23677.962 451.21405 451.21405 10000 -8446.9566 -8446.9566 -8510.1745 -8510.1745 244.65977 244.65977 23703.132 23703.132 -779.79682 -779.79682 Loop time of 35.6423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.424 ns/day, 9.901 hours/ns, 28.057 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.522 | 35.522 | 35.522 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025038 | 0.025038 | 0.025038 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085006 | 0.085006 | 0.085006 | 0.0 | 0.24 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128044.0 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.071408882375, Press = 3.30383434280238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8446.9566 -8446.9566 -8510.1745 -8510.1745 244.65977 244.65977 23703.132 23703.132 -779.79682 -779.79682 11000 -8445.2767 -8445.2767 -8511.3436 -8511.3436 255.68573 255.68573 23658.056 23658.056 2386.7173 2386.7173 Loop time of 34.342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.539 hours/ns, 29.119 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.217 | 34.217 | 34.217 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025462 | 0.025462 | 0.025462 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.088626 | 0.088626 | 0.088626 | 0.0 | 0.26 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002.0 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.021821342167, Press = -3.48697322448784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8445.2767 -8445.2767 -8511.3436 -8511.3436 255.68573 255.68573 23658.056 23658.056 2386.7173 2386.7173 12000 -8448.4203 -8448.4203 -8511.6455 -8511.6455 244.68814 244.68814 23715.159 23715.159 -1990.8101 -1990.8101 Loop time of 33.3124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.594 ns/day, 9.253 hours/ns, 30.019 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.171 | 33.171 | 33.171 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025261 | 0.025261 | 0.025261 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10512 | 0.10512 | 0.10512 | 0.0 | 0.32 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.254091440484, Press = -2.69764034805821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8448.4203 -8448.4203 -8511.6455 -8511.6455 244.68814 244.68814 23715.159 23715.159 -1990.8101 -1990.8101 13000 -8444.868 -8444.868 -8512.8882 -8512.8882 263.24529 263.24529 23673.049 23673.049 1000.145 1000.145 Loop time of 34.4807 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.578 hours/ns, 29.002 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.36 | 34.36 | 34.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02524 | 0.02524 | 0.02524 | 0.0 | 0.07 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.085066 | 0.085066 | 0.085066 | 0.0 | 0.25 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.210212759995, Press = 1.17136287711703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8444.868 -8444.868 -8512.8882 -8512.8882 263.24529 263.24529 23673.049 23673.049 1000.145 1000.145 14000 -8448.2593 -8448.2593 -8511.5788 -8511.5788 245.05289 245.05289 23700.126 23700.126 -820.39468 -820.39468 Loop time of 33.9833 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.426 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.841 | 33.841 | 33.841 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025443 | 0.025443 | 0.025443 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.086375 | 0.086375 | 0.086375 | 0.0 | 0.25 Other | | 0.03045 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.205572865151, Press = -3.73001476910566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8448.2593 -8448.2593 -8511.5788 -8511.5788 245.05289 245.05289 23700.126 23700.126 -820.39468 -820.39468 15000 -8450.6665 -8450.6665 -8514.7264 -8514.7264 247.91823 247.91823 23673.963 23673.963 450.76175 450.76175 Loop time of 36.1835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.637 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.041 | 36.041 | 36.041 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02536 | 0.02536 | 0.02536 | 0.0 | 0.07 Output | 2.02e-05 | 2.02e-05 | 2.02e-05 | 0.0 | 0.00 Modify | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.28 Other | | 0.01648 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128016.0 ave 128016 max 128016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128016 Ave neighs/atom = 64.008000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.031326959013, Press = 1.02178586071074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8450.6665 -8450.6665 -8514.7264 -8514.7264 247.91823 247.91823 23673.963 23673.963 450.76175 450.76175 16000 -8446.5955 -8446.5955 -8512.0458 -8512.0458 253.29941 253.29941 23689.906 23689.906 -227.1567 -227.1567 Loop time of 35.2127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.781 hours/ns, 28.399 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.04 | 35.04 | 35.04 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13673 | 0.13673 | 0.13673 | 0.0 | 0.39 Other | | 0.01066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.830874538551, Press = -4.16097342131089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8446.5955 -8446.5955 -8512.0458 -8512.0458 253.29941 253.29941 23689.906 23689.906 -227.1567 -227.1567 17000 -8445.867 -8445.867 -8511.1584 -8511.1584 252.68447 252.68447 23691.363 23691.363 -76.770751 -76.770751 Loop time of 34.9716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.471 ns/day, 9.714 hours/ns, 28.595 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.78 | 34.78 | 34.78 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.45 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012.0 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.660903064037, Press = 4.1727893554945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8445.867 -8445.867 -8511.1584 -8511.1584 252.68447 252.68447 23691.363 23691.363 -76.770751 -76.770751 18000 -8448.1135 -8448.1135 -8513.3514 -8513.3514 252.47726 252.47726 23670.452 23670.452 1014.9067 1014.9067 Loop time of 34.9292 on 1 procs for 1000 steps with 2000 atoms Performance: 2.474 ns/day, 9.703 hours/ns, 28.629 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.783 | 34.783 | 34.783 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050774 | 0.050774 | 0.050774 | 0.0 | 0.15 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085446 | 0.085446 | 0.085446 | 0.0 | 0.24 Other | | 0.01028 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.60373665092, Press = -7.76259846780289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8448.1135 -8448.1135 -8513.3514 -8513.3514 252.47726 252.47726 23670.452 23670.452 1014.9067 1014.9067 19000 -8445.8994 -8445.8994 -8509.9788 -8509.9788 247.99385 247.99385 23711.308 23711.308 -1265.3945 -1265.3945 Loop time of 35.266 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.796 hours/ns, 28.356 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.102 | 35.102 | 35.102 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026603 | 0.026603 | 0.026603 | 0.0 | 0.08 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.12644 | 0.12644 | 0.12644 | 0.0 | 0.36 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401576374317, Press = 2.40112995330532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8445.8994 -8445.8994 -8509.9788 -8509.9788 247.99385 247.99385 23711.308 23711.308 -1265.3945 -1265.3945 20000 -8449.7616 -8449.7616 -8513.3009 -8513.3009 245.90368 245.90368 23654.235 23654.235 2081.5855 2081.5855 Loop time of 35.215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.453 ns/day, 9.782 hours/ns, 28.397 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.053 | 35.053 | 35.053 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045121 | 0.045121 | 0.045121 | 0.0 | 0.13 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.30 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.34838968151, Press = -2.2992800558315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8449.7616 -8449.7616 -8513.3009 -8513.3009 245.90368 245.90368 23654.235 23654.235 2081.5855 2081.5855 21000 -8445.9982 -8445.9982 -8513.0611 -8513.0611 259.5401 259.5401 23714.061 23714.061 -1966.8693 -1966.8693 Loop time of 34.0946 on 1 procs for 1000 steps with 2000 atoms Performance: 2.534 ns/day, 9.471 hours/ns, 29.330 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.972 | 33.972 | 33.972 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025505 | 0.025505 | 0.025505 | 0.0 | 0.07 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.086545 | 0.086545 | 0.086545 | 0.0 | 0.25 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006.0 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.226739005688, Press = -0.741991705947296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8445.9982 -8445.9982 -8513.0611 -8513.0611 259.5401 259.5401 23714.061 23714.061 -1966.8693 -1966.8693 22000 -8449.4093 -8449.4093 -8513.005 -8513.005 246.12181 246.12181 23664.086 23664.086 1479.6976 1479.6976 Loop time of 34.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 2.500 ns/day, 9.601 hours/ns, 28.931 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.396 | 34.396 | 34.396 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025529 | 0.025529 | 0.025529 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.10264 | 0.10264 | 0.10264 | 0.0 | 0.30 Other | | 0.04065 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002.0 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.127755509167, Press = 0.363991399134786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8449.4093 -8449.4093 -8513.005 -8513.005 246.12181 246.12181 23664.086 23664.086 1479.6976 1479.6976 23000 -8445.5154 -8445.5154 -8511.0336 -8511.0336 253.56222 253.56222 23708.452 23708.452 -1188.7782 -1188.7782 Loop time of 33.701 on 1 procs for 1000 steps with 2000 atoms Performance: 2.564 ns/day, 9.361 hours/ns, 29.673 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.579 | 33.579 | 33.579 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0255 | 0.0255 | 0.0255 | 0.0 | 0.08 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.086208 | 0.086208 | 0.086208 | 0.0 | 0.26 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010.0 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.037025898295, Press = -2.66357541319988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8445.5154 -8445.5154 -8511.0336 -8511.0336 253.56222 253.56222 23708.452 23708.452 -1188.7782 -1188.7782 24000 -8447.0848 -8447.0848 -8512.1596 -8512.1596 251.84635 251.84635 23669.286 23669.286 1329.1765 1329.1765 Loop time of 34.5376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.594 hours/ns, 28.954 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.416 | 34.416 | 34.416 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 0.07 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.086082 | 0.086082 | 0.086082 | 0.0 | 0.25 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038.0 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.988521120058, Press = 2.75388716644165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8447.0848 -8447.0848 -8512.1596 -8512.1596 251.84635 251.84635 23669.286 23669.286 1329.1765 1329.1765 25000 -8449.1457 -8449.1457 -8513.5104 -8513.5104 249.09784 249.09784 23689.761 23689.761 -368.31857 -368.31857 Loop time of 34.5561 on 1 procs for 1000 steps with 2000 atoms Performance: 2.500 ns/day, 9.599 hours/ns, 28.938 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.436 | 34.436 | 34.436 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 0.07 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.085128 | 0.085128 | 0.085128 | 0.0 | 0.25 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.04149408171, Press = -4.72919283347904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8449.1457 -8449.1457 -8513.5104 -8513.5104 249.09784 249.09784 23689.761 23689.761 -368.31857 -368.31857 26000 -8444.8901 -8444.8901 -8511.6176 -8511.6176 258.24224 258.24224 23700.513 23700.513 -745.60705 -745.60705 Loop time of 32.0687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.908 hours/ns, 31.183 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.928 | 31.928 | 31.928 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.057539067842, Press = 1.34887315140494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8444.8901 -8444.8901 -8511.6176 -8511.6176 258.24224 258.24224 23700.513 23700.513 -745.60705 -745.60705 27000 -8449.516 -8449.516 -8513.1038 -8513.1038 246.09151 246.09151 23675.072 23675.072 743.97176 743.97176 Loop time of 28.5385 on 1 procs for 1000 steps with 2000 atoms Performance: 3.027 ns/day, 7.927 hours/ns, 35.040 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.417 | 28.417 | 28.417 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025103 | 0.025103 | 0.025103 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.085453 | 0.085453 | 0.085453 | 0.0 | 0.30 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.021409642475, Press = -1.42210669752153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8449.516 -8449.516 -8513.1038 -8513.1038 246.09151 246.09151 23675.072 23675.072 743.97176 743.97176 28000 -8446.3145 -8446.3145 -8512.657 -8512.657 256.75208 256.75208 23704.809 23704.809 -1221.7359 -1221.7359 Loop time of 27.3721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.157 ns/day, 7.603 hours/ns, 36.534 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.252 | 27.252 | 27.252 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024878 | 0.024878 | 0.024878 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.084418 | 0.084418 | 0.084418 | 0.0 | 0.31 Other | | 0.01026 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.981084987827, Press = -0.526982873250309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8446.3145 -8446.3145 -8512.657 -8512.657 256.75208 256.75208 23704.809 23704.809 -1221.7359 -1221.7359 29000 -8447.0164 -8447.0164 -8512.8594 -8512.8594 254.81927 254.81927 23662.662 23662.662 1673.5809 1673.5809 Loop time of 26.3701 on 1 procs for 1000 steps with 2000 atoms Performance: 3.276 ns/day, 7.325 hours/ns, 37.922 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.253 | 26.253 | 26.253 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024351 | 0.024351 | 0.024351 | 0.0 | 0.09 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.082954 | 0.082954 | 0.082954 | 0.0 | 0.31 Other | | 0.01005 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032.0 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.062432945203, Press = 0.787231953345102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8447.0164 -8447.0164 -8512.8594 -8512.8594 254.81927 254.81927 23662.662 23662.662 1673.5809 1673.5809 30000 -8443.9359 -8443.9359 -8511.1662 -8511.1662 260.18829 260.18829 23724.719 23724.719 -2310.3432 -2310.3432 Loop time of 26.4569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.266 ns/day, 7.349 hours/ns, 37.797 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.34 | 26.34 | 26.34 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0241 | 0.0241 | 0.0241 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.082663 | 0.082663 | 0.082663 | 0.0 | 0.31 Other | | 0.009975 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012.0 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.099721726939, Press = -4.07025062130796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8443.9359 -8443.9359 -8511.1662 -8511.1662 260.18829 260.18829 23724.719 23724.719 -2310.3432 -2310.3432 31000 -8448.1893 -8448.1893 -8513.9865 -8513.9865 254.6418 254.6418 23683.693 23683.693 33.187646 33.187646 Loop time of 26.4254 on 1 procs for 1000 steps with 2000 atoms Performance: 3.270 ns/day, 7.340 hours/ns, 37.842 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.308 | 26.308 | 26.308 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.082724 | 0.082724 | 0.082724 | 0.0 | 0.31 Other | | 0.009966 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178572592783, Press = 2.27699708828089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8448.1893 -8448.1893 -8513.9865 -8513.9865 254.6418 254.6418 23683.693 23683.693 33.187646 33.187646 32000 -8444.1756 -8444.1756 -8510.9349 -8510.9349 258.36517 258.36517 23684.349 23684.349 485.57312 485.57312 Loop time of 26.425 on 1 procs for 1000 steps with 2000 atoms Performance: 3.270 ns/day, 7.340 hours/ns, 37.843 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.308 | 26.308 | 26.308 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024441 | 0.024441 | 0.024441 | 0.0 | 0.09 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.082709 | 0.082709 | 0.082709 | 0.0 | 0.31 Other | | 0.009991 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.237817003373, Press = -1.14524068224173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8444.1756 -8444.1756 -8510.9349 -8510.9349 258.36517 258.36517 23684.349 23684.349 485.57312 485.57312 33000 -8447.0157 -8447.0157 -8512.5978 -8512.5978 253.80954 253.80954 23695.434 23695.434 -552.77244 -552.77244 Loop time of 26.3498 on 1 procs for 1000 steps with 2000 atoms Performance: 3.279 ns/day, 7.319 hours/ns, 37.951 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.233 | 26.233 | 26.233 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024346 | 0.024346 | 0.024346 | 0.0 | 0.09 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.082765 | 0.082765 | 0.082765 | 0.0 | 0.31 Other | | 0.01003 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.252712786104, Press = 0.223338340600344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8447.0157 -8447.0157 -8512.5978 -8512.5978 253.80954 253.80954 23695.434 23695.434 -552.77244 -552.77244 34000 -8448.2841 -8448.2841 -8513.9868 -8513.9868 254.2762 254.2762 23672.537 23672.537 712.00058 712.00058 Loop time of 26.406 on 1 procs for 1000 steps with 2000 atoms Performance: 3.272 ns/day, 7.335 hours/ns, 37.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.289 | 26.289 | 26.289 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 0.09 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.083055 | 0.083055 | 0.083055 | 0.0 | 0.31 Other | | 0.009933 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.26586951057, Press = -0.960092258626603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8448.2841 -8448.2841 -8513.9868 -8513.9868 254.2762 254.2762 23672.537 23672.537 712.00058 712.00058 35000 -8446.2264 -8446.2264 -8511.9306 -8511.9306 254.28202 254.28202 23717.748 23717.748 -2104.2747 -2104.2747 Loop time of 26.4773 on 1 procs for 1000 steps with 2000 atoms Performance: 3.263 ns/day, 7.355 hours/ns, 37.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.36 | 26.36 | 26.36 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.082957 | 0.082957 | 0.082957 | 0.0 | 0.31 Other | | 0.01 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23687.6243004823 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0