# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8822117894887933*${_u_distance} variable latticeconst_converted equal 2.8822117894887933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88221178948879 Lattice spacing in x,y,z = 2.88221 2.88221 2.88221 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8221 28.8221 28.8221) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00029707 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 pair_coeff * * Cr 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 23942.9506780177 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*1*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23942.9506780177*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23942.9506780177 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8130.9503 -8130.9503 -8206.6977 -8206.6977 293.15 293.15 23942.951 23942.951 3379.1743 3379.1743 1000 -8124.5976 -8124.5976 -8202.6223 -8202.6223 301.96358 301.96358 22932.103 22932.103 3434.2825 3434.2825 Loop time of 6.72695 on 1 procs for 1000 steps with 2000 atoms Performance: 12.844 ns/day, 1.869 hours/ns, 148.656 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5219 | 6.5219 | 6.5219 | 0.0 | 96.95 Neigh | 0.044336 | 0.044336 | 0.044336 | 0.0 | 0.66 Comm | 0.029174 | 0.029174 | 0.029174 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12019 | 0.12019 | 0.12019 | 0.0 | 1.79 Other | | 0.01133 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274164 ave 274164 max 274164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274164 Ave neighs/atom = 137.082 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8124.5976 -8124.5976 -8202.6223 -8202.6223 301.96358 301.96358 22932.103 22932.103 3434.2825 3434.2825 2000 -8147.103 -8147.103 -8224.5559 -8224.5559 299.75073 299.75073 22851.221 22851.221 -1783.0918 -1783.0918 Loop time of 7.54072 on 1 procs for 1000 steps with 2000 atoms Performance: 11.458 ns/day, 2.095 hours/ns, 132.613 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3331 | 7.3331 | 7.3331 | 0.0 | 97.25 Neigh | 0.028781 | 0.028781 | 0.028781 | 0.0 | 0.38 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 1.84 Other | | 0.01112 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276264 ave 276264 max 276264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276264 Ave neighs/atom = 138.132 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8147.103 -8147.103 -8224.5559 -8224.5559 299.75073 299.75073 22851.221 22851.221 -1783.0918 -1783.0918 3000 -8156.1904 -8156.1904 -8230.7662 -8230.7662 288.61594 288.61594 22783.191 22783.191 -1571.4189 -1571.4189 Loop time of 6.7108 on 1 procs for 1000 steps with 2000 atoms Performance: 12.875 ns/day, 1.864 hours/ns, 149.014 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.551 | 6.551 | 6.551 | 0.0 | 97.62 Neigh | 0.039478 | 0.039478 | 0.039478 | 0.0 | 0.59 Comm | 0.028991 | 0.028991 | 0.028991 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.079908 | 0.079908 | 0.079908 | 0.0 | 1.19 Other | | 0.01134 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276072 ave 276072 max 276072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276072 Ave neighs/atom = 138.036 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8156.1904 -8156.1904 -8230.7662 -8230.7662 288.61594 288.61594 22783.191 22783.191 -1571.4189 -1571.4189 4000 -8152.5054 -8152.5054 -8226.3384 -8226.3384 285.74116 285.74116 22821.307 22821.307 -1591.2193 -1591.2193 Loop time of 6.49123 on 1 procs for 1000 steps with 2000 atoms Performance: 13.310 ns/day, 1.803 hours/ns, 154.054 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3693 | 6.3693 | 6.3693 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02901 | 0.02901 | 0.02901 | 0.0 | 0.45 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.081453 | 0.081453 | 0.081453 | 0.0 | 1.25 Other | | 0.01143 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872 ave 4872 max 4872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276570 ave 276570 max 276570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276570 Ave neighs/atom = 138.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8152.5054 -8152.5054 -8226.3384 -8226.3384 285.74116 285.74116 22821.307 22821.307 -1591.2193 -1591.2193 5000 -8153.6363 -8153.6363 -8229.0227 -8229.0227 291.75287 291.75287 22763.337 22763.337 652.55227 652.55227 Loop time of 6.9424 on 1 procs for 1000 steps with 2000 atoms Performance: 12.445 ns/day, 1.928 hours/ns, 144.042 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8208 | 6.8208 | 6.8208 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029492 | 0.029492 | 0.029492 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.080438 | 0.080438 | 0.080438 | 0.0 | 1.16 Other | | 0.01159 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275554 ave 275554 max 275554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275554 Ave neighs/atom = 137.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.630671488334, Press = 1306.56028501799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8153.6363 -8153.6363 -8229.0227 -8229.0227 291.75287 291.75287 22763.337 22763.337 652.55227 652.55227 6000 -8153.3991 -8153.3991 -8227.7322 -8227.7322 287.67658 287.67658 22772.268 22772.268 -183.78082 -183.78082 Loop time of 8.52986 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.369 hours/ns, 117.235 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2917 | 8.2917 | 8.2917 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081589 | 0.081589 | 0.081589 | 0.0 | 0.96 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 1.44 Other | | 0.03329 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276804 ave 276804 max 276804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276804 Ave neighs/atom = 138.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.636007308692, Press = 47.5182839095852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8153.3991 -8153.3991 -8227.7322 -8227.7322 287.67658 287.67658 22772.268 22772.268 -183.78082 -183.78082 7000 -8155.2206 -8155.2206 -8230.2437 -8230.2437 290.34712 290.34712 22769.752 22769.752 -388.87904 -388.87904 Loop time of 8.58882 on 1 procs for 1000 steps with 2000 atoms Performance: 10.060 ns/day, 2.386 hours/ns, 116.430 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2849 | 8.2849 | 8.2849 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04914 | 0.04914 | 0.04914 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24316 | 0.24316 | 0.24316 | 0.0 | 2.83 Other | | 0.01156 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275734 ave 275734 max 275734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275734 Ave neighs/atom = 137.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.046095357077, Press = 63.4023616059288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8155.2206 -8155.2206 -8230.2437 -8230.2437 290.34712 290.34712 22769.752 22769.752 -388.87904 -388.87904 8000 -8150.9586 -8150.9586 -8227.9479 -8227.9479 297.95647 297.95647 22741.038 22741.038 2048.1813 2048.1813 Loop time of 8.91735 on 1 procs for 1000 steps with 2000 atoms Performance: 9.689 ns/day, 2.477 hours/ns, 112.141 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7158 | 8.7158 | 8.7158 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04838 | 0.04838 | 0.04838 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 1.59 Other | | 0.01127 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276004 ave 276004 max 276004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276004 Ave neighs/atom = 138.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.496049265804, Press = -0.107724031150823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8150.9586 -8150.9586 -8227.9479 -8227.9479 297.95647 297.95647 22741.038 22741.038 2048.1813 2048.1813 9000 -8154.0398 -8154.0398 -8228.5679 -8228.5679 288.4314 288.4314 22764.347 22764.347 321.98561 321.98561 Loop time of 8.52107 on 1 procs for 1000 steps with 2000 atoms Performance: 10.140 ns/day, 2.367 hours/ns, 117.356 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3372 | 8.3372 | 8.3372 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068461 | 0.068461 | 0.068461 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084137 | 0.084137 | 0.084137 | 0.0 | 0.99 Other | | 0.03128 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276046 ave 276046 max 276046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276046 Ave neighs/atom = 138.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.50741571476, Press = 3.16744640555771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8154.0398 -8154.0398 -8228.5679 -8228.5679 288.4314 288.4314 22764.347 22764.347 321.98561 321.98561 10000 -8152.1627 -8152.1627 -8227.7316 -8227.7316 292.45968 292.45968 22801.923 22801.923 -2198.506 -2198.506 Loop time of 9.62768 on 1 procs for 1000 steps with 2000 atoms Performance: 8.974 ns/day, 2.674 hours/ns, 103.867 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3839 | 9.3839 | 9.3839 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068793 | 0.068793 | 0.068793 | 0.0 | 0.71 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.14354 | 0.14354 | 0.14354 | 0.0 | 1.49 Other | | 0.03136 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872 ave 4872 max 4872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276164 ave 276164 max 276164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276164 Ave neighs/atom = 138.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.748631741078, Press = 7.39567984783907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8152.1627 -8152.1627 -8227.7316 -8227.7316 292.45968 292.45968 22801.923 22801.923 -2198.506 -2198.506 11000 -8152.6942 -8152.6942 -8229.0412 -8229.0412 295.47101 295.47101 22777.912 22777.912 -1412.6811 -1412.6811 Loop time of 8.2176 on 1 procs for 1000 steps with 2000 atoms Performance: 10.514 ns/day, 2.283 hours/ns, 121.690 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9323 | 7.9323 | 7.9323 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048285 | 0.048285 | 0.048285 | 0.0 | 0.59 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.20564 | 0.20564 | 0.20564 | 0.0 | 2.50 Other | | 0.03132 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275414 ave 275414 max 275414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275414 Ave neighs/atom = 137.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.544897789416, Press = 17.7751647273098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8152.6942 -8152.6942 -8229.0412 -8229.0412 295.47101 295.47101 22777.912 22777.912 -1412.6811 -1412.6811 12000 -8150.3209 -8150.3209 -8226.8592 -8226.8592 296.2112 296.2112 22777.832 22777.832 -217.25426 -217.25426 Loop time of 9.01024 on 1 procs for 1000 steps with 2000 atoms Performance: 9.589 ns/day, 2.503 hours/ns, 110.985 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7279 | 8.7279 | 8.7279 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068992 | 0.068992 | 0.068992 | 0.0 | 0.77 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 1.80 Other | | 0.05143 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4864 ave 4864 max 4864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275692 ave 275692 max 275692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275692 Ave neighs/atom = 137.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78338717262, Press = 11.0779868517767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8150.3209 -8150.3209 -8226.8592 -8226.8592 296.2112 296.2112 22777.832 22777.832 -217.25426 -217.25426 13000 -8154.3817 -8154.3817 -8229.1067 -8229.1067 289.19339 289.19339 22742.506 22742.506 2072.4952 2072.4952 Loop time of 7.80051 on 1 procs for 1000 steps with 2000 atoms Performance: 11.076 ns/day, 2.167 hours/ns, 128.197 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6205 | 7.6205 | 7.6205 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048169 | 0.048169 | 0.048169 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12059 | 0.12059 | 0.12059 | 0.0 | 1.55 Other | | 0.01127 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276022 ave 276022 max 276022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276022 Ave neighs/atom = 138.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8373352408, Press = 7.15214996808207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8154.3817 -8154.3817 -8229.1067 -8229.1067 289.19339 289.19339 22742.506 22742.506 2072.4952 2072.4952 14000 -8151.3632 -8151.3632 -8228.985 -8228.985 300.40453 300.40453 22758.528 22758.528 771.09181 771.09181 Loop time of 8.21438 on 1 procs for 1000 steps with 2000 atoms Performance: 10.518 ns/day, 2.282 hours/ns, 121.738 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9176 | 7.9176 | 7.9176 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044126 | 0.044126 | 0.044126 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20144 | 0.20144 | 0.20144 | 0.0 | 2.45 Other | | 0.05123 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276256 ave 276256 max 276256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276256 Ave neighs/atom = 138.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.761990838403, Press = -4.93525768833292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8151.3632 -8151.3632 -8228.985 -8228.985 300.40453 300.40453 22758.528 22758.528 771.09181 771.09181 15000 -8155.3385 -8155.3385 -8230.0796 -8230.0796 289.25557 289.25557 22801.202 22801.202 -2762.548 -2762.548 Loop time of 7.3268 on 1 procs for 1000 steps with 2000 atoms Performance: 11.792 ns/day, 2.035 hours/ns, 136.485 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1485 | 7.1485 | 7.1485 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047605 | 0.047605 | 0.047605 | 0.0 | 0.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11963 | 0.11963 | 0.11963 | 0.0 | 1.63 Other | | 0.01101 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4846 ave 4846 max 4846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275994 ave 275994 max 275994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275994 Ave neighs/atom = 137.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.084051381634, Press = -0.389373142320041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8155.3385 -8155.3385 -8230.0796 -8230.0796 289.25557 289.25557 22801.202 22801.202 -2762.548 -2762.548 16000 -8152.4974 -8152.4974 -8228.9283 -8228.9283 295.79523 295.79523 22775.491 22775.491 -942.34449 -942.34449 Loop time of 7.7946 on 1 procs for 1000 steps with 2000 atoms Performance: 11.085 ns/day, 2.165 hours/ns, 128.294 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.654 | 7.654 | 7.654 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028249 | 0.028249 | 0.028249 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.10124 | 0.10124 | 0.10124 | 0.0 | 1.30 Other | | 0.01109 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275678 ave 275678 max 275678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275678 Ave neighs/atom = 137.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116519025764, Press = 8.1846563945712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8152.4974 -8152.4974 -8228.9283 -8228.9283 295.79523 295.79523 22775.491 22775.491 -942.34449 -942.34449 17000 -8151.9254 -8151.9254 -8228.9692 -8228.9692 298.16768 298.16768 22757.51 22757.51 608.57151 608.57151 Loop time of 8.74003 on 1 procs for 1000 steps with 2000 atoms Performance: 9.886 ns/day, 2.428 hours/ns, 114.416 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5761 | 8.5761 | 8.5761 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029048 | 0.029048 | 0.029048 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 1.41 Other | | 0.01166 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275904 ave 275904 max 275904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275904 Ave neighs/atom = 137.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264711922459, Press = 8.02090244439325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8151.9254 -8151.9254 -8228.9692 -8228.9692 298.16768 298.16768 22757.51 22757.51 608.57151 608.57151 18000 -8153.9642 -8153.9642 -8229.8699 -8229.8699 293.76274 293.76274 22746.442 22746.442 1954.8964 1954.8964 Loop time of 9.67455 on 1 procs for 1000 steps with 2000 atoms Performance: 8.931 ns/day, 2.687 hours/ns, 103.364 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4528 | 9.4528 | 9.4528 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068455 | 0.068455 | 0.068455 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 1.47 Other | | 0.01139 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276182 ave 276182 max 276182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276182 Ave neighs/atom = 138.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191437932636, Press = -0.302336015466585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8153.9642 -8153.9642 -8229.8699 -8229.8699 293.76274 293.76274 22746.442 22746.442 1954.8964 1954.8964 19000 -8153.1285 -8153.1285 -8228.7967 -8228.7967 292.84351 292.84351 22786.061 22786.061 -1550.5084 -1550.5084 Loop time of 8.65314 on 1 procs for 1000 steps with 2000 atoms Performance: 9.985 ns/day, 2.404 hours/ns, 115.565 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4907 | 8.4907 | 8.4907 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028465 | 0.028465 | 0.028465 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 1.42 Other | | 0.01116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4890 ave 4890 max 4890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276038 ave 276038 max 276038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276038 Ave neighs/atom = 138.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.244758338707, Press = 0.838715128392656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8153.1285 -8153.1285 -8228.7967 -8228.7967 292.84351 292.84351 22786.061 22786.061 -1550.5084 -1550.5084 20000 -8154.1593 -8154.1593 -8228.5781 -8228.5781 288.0084 288.0084 22775.583 22775.583 -861.61396 -861.61396 Loop time of 8.73022 on 1 procs for 1000 steps with 2000 atoms Performance: 9.897 ns/day, 2.425 hours/ns, 114.545 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.507 | 8.507 | 8.507 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069045 | 0.069045 | 0.069045 | 0.0 | 0.79 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12259 | 0.12259 | 0.12259 | 0.0 | 1.40 Other | | 0.03151 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275960 ave 275960 max 275960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275960 Ave neighs/atom = 137.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192700156544, Press = 6.88519246123739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8154.1593 -8154.1593 -8228.5781 -8228.5781 288.0084 288.0084 22775.583 22775.583 -861.61396 -861.61396 21000 -8153.0947 -8153.0947 -8228.5662 -8228.5662 292.08251 292.08251 22746.888 22746.888 1762.3303 1762.3303 Loop time of 8.39454 on 1 procs for 1000 steps with 2000 atoms Performance: 10.292 ns/day, 2.332 hours/ns, 119.125 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1819 | 8.1819 | 8.1819 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048777 | 0.048777 | 0.048777 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15236 | 0.15236 | 0.15236 | 0.0 | 1.81 Other | | 0.0115 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4873 ave 4873 max 4873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276076 ave 276076 max 276076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276076 Ave neighs/atom = 138.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.982793346354, Press = 4.33043116279732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8153.0947 -8153.0947 -8228.5662 -8228.5662 292.08251 292.08251 22746.888 22746.888 1762.3303 1762.3303 22000 -8155.6978 -8155.6978 -8230.9926 -8230.9926 291.39869 291.39869 22736.297 22736.297 1084.7066 1084.7066 Loop time of 8.5594 on 1 procs for 1000 steps with 2000 atoms Performance: 10.094 ns/day, 2.378 hours/ns, 116.831 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3292 | 8.3292 | 8.3292 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06827 | 0.06827 | 0.06827 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13062 | 0.13062 | 0.13062 | 0.0 | 1.53 Other | | 0.03125 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4867 ave 4867 max 4867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276196 ave 276196 max 276196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276196 Ave neighs/atom = 138.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.977111048872, Press = 1.10104597239877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8155.6978 -8155.6978 -8230.9926 -8230.9926 291.39869 291.39869 22736.297 22736.297 1084.7066 1084.7066 23000 -8151.8055 -8151.8055 -8228.5528 -8228.5528 297.02009 297.02009 22781.421 22781.421 -615.77127 -615.77127 Loop time of 8.02238 on 1 procs for 1000 steps with 2000 atoms Performance: 10.770 ns/day, 2.228 hours/ns, 124.651 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8528 | 7.8528 | 7.8528 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13058 | 0.13058 | 0.13058 | 0.0 | 1.63 Other | | 0.01108 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276202 ave 276202 max 276202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276202 Ave neighs/atom = 138.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.857487132685, Press = 3.5688642433007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8151.8055 -8151.8055 -8228.5528 -8228.5528 297.02009 297.02009 22781.421 22781.421 -615.77127 -615.77127 24000 -8152.1353 -8152.1353 -8229.3075 -8229.3075 298.66409 298.66409 22797.886 22797.886 -2057.731 -2057.731 Loop time of 7.03478 on 1 procs for 1000 steps with 2000 atoms Performance: 12.282 ns/day, 1.954 hours/ns, 142.151 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8517 | 6.8517 | 6.8517 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028485 | 0.028485 | 0.028485 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14218 | 0.14218 | 0.14218 | 0.0 | 2.02 Other | | 0.01236 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275858 ave 275858 max 275858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275858 Ave neighs/atom = 137.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865665315057, Press = 2.61424425819424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8152.1353 -8152.1353 -8229.3075 -8229.3075 298.66409 298.66409 22797.886 22797.886 -2057.731 -2057.731 25000 -8154.2261 -8154.2261 -8227.8529 -8227.8529 284.94329 284.94329 22775.162 22775.162 -409.42924 -409.42924 Loop time of 7.59273 on 1 procs for 1000 steps with 2000 atoms Performance: 11.379 ns/day, 2.109 hours/ns, 131.705 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4313 | 7.4313 | 7.4313 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02847 | 0.02847 | 0.02847 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10156 | 0.10156 | 0.10156 | 0.0 | 1.34 Other | | 0.03135 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275680 ave 275680 max 275680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275680 Ave neighs/atom = 137.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.00862540759, Press = 3.0310174580008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8154.2261 -8154.2261 -8227.8529 -8227.8529 284.94329 284.94329 22775.162 22775.162 -409.42924 -409.42924 26000 -8150.731 -8150.731 -8227.7174 -8227.7174 297.94516 297.94516 22768.61 22768.61 318.68018 318.68018 Loop time of 8.43765 on 1 procs for 1000 steps with 2000 atoms Performance: 10.240 ns/day, 2.344 hours/ns, 118.516 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.216 | 8.216 | 8.216 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028517 | 0.028517 | 0.028517 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 1.92 Other | | 0.0313 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275822 ave 275822 max 275822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275822 Ave neighs/atom = 137.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.050995802544, Press = 0.423851008041212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8150.731 -8150.731 -8227.7174 -8227.7174 297.94516 297.94516 22768.61 22768.61 318.68018 318.68018 27000 -8152.1234 -8152.1234 -8226.5159 -8226.5159 287.90659 287.90659 22813.387 22813.387 -2503.3337 -2503.3337 Loop time of 8.95214 on 1 procs for 1000 steps with 2000 atoms Performance: 9.651 ns/day, 2.487 hours/ns, 111.705 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7923 | 8.7923 | 8.7923 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027943 | 0.027943 | 0.027943 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12094 | 0.12094 | 0.12094 | 0.0 | 1.35 Other | | 0.01096 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276050 ave 276050 max 276050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276050 Ave neighs/atom = 138.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.98361274759, Press = 2.20066863496733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8152.1234 -8152.1234 -8226.5159 -8226.5159 287.90659 287.90659 22813.387 22813.387 -2503.3337 -2503.3337 28000 -8153.3966 -8153.3966 -8227.1381 -8227.1381 285.3873 285.3873 22766.925 22766.925 136.07377 136.07377 Loop time of 8.31805 on 1 procs for 1000 steps with 2000 atoms Performance: 10.387 ns/day, 2.311 hours/ns, 120.220 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0251 | 8.0251 | 8.0251 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029261 | 0.029261 | 0.029261 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21789 | 0.21789 | 0.21789 | 0.0 | 2.62 Other | | 0.04576 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275556 ave 275556 max 275556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275556 Ave neighs/atom = 137.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872802837715, Press = 3.43072308822578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8153.3966 -8153.3966 -8227.1381 -8227.1381 285.3873 285.3873 22766.925 22766.925 136.07377 136.07377 29000 -8155.1808 -8155.1808 -8228.8884 -8228.8884 285.25623 285.25623 22745.096 22745.096 1164.8474 1164.8474 Loop time of 10.5398 on 1 procs for 1000 steps with 2000 atoms Performance: 8.197 ns/day, 2.928 hours/ns, 94.878 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048064 | 0.048064 | 0.048064 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 1.52 Other | | 0.01106 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4869 ave 4869 max 4869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275988 ave 275988 max 275988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275988 Ave neighs/atom = 137.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.910574224819, Press = 2.85226830022558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8155.1808 -8155.1808 -8228.8884 -8228.8884 285.25623 285.25623 22745.096 22745.096 1164.8474 1164.8474 30000 -8150.3065 -8150.3065 -8226.6656 -8226.6656 295.51775 295.51775 22776.239 22776.239 -160.25682 -160.25682 Loop time of 9.51194 on 1 procs for 1000 steps with 2000 atoms Performance: 9.083 ns/day, 2.642 hours/ns, 105.131 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3197 | 9.3197 | 9.3197 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14216 | 0.14216 | 0.14216 | 0.0 | 1.49 Other | | 0.01133 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276296 ave 276296 max 276296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276296 Ave neighs/atom = 138.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902521271992, Press = -2.73150581558462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8150.3065 -8150.3065 -8226.6656 -8226.6656 295.51775 295.51775 22776.239 22776.239 -160.25682 -160.25682 31000 -8153.041 -8153.041 -8227.5257 -8227.5257 288.26367 288.26367 22826.791 22826.791 -3457.1526 -3457.1526 Loop time of 7.75102 on 1 procs for 1000 steps with 2000 atoms Performance: 11.147 ns/day, 2.153 hours/ns, 129.015 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6299 | 7.6299 | 7.6299 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028538 | 0.028538 | 0.028538 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081302 | 0.081302 | 0.081302 | 0.0 | 1.05 Other | | 0.01121 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276082 ave 276082 max 276082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276082 Ave neighs/atom = 138.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.012146145663, Press = 2.59215983640958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8153.041 -8153.041 -8227.5257 -8227.5257 288.26367 288.26367 22826.791 22826.791 -3457.1526 -3457.1526 32000 -8150.4621 -8150.4621 -8228.1261 -8228.1261 300.56784 300.56784 22757.209 22757.209 255.82906 255.82906 Loop time of 9.08377 on 1 procs for 1000 steps with 2000 atoms Performance: 9.511 ns/day, 2.523 hours/ns, 110.086 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8411 | 8.8411 | 8.8411 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06864 | 0.06864 | 0.06864 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 1.79 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275380 ave 275380 max 275380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275380 Ave neighs/atom = 137.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.030865987988, Press = 3.38227439113561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8150.4621 -8150.4621 -8228.1261 -8228.1261 300.56784 300.56784 22757.209 22757.209 255.82906 255.82906 33000 -8153.0301 -8153.0301 -8229.9655 -8229.9655 297.74812 297.74812 22762.496 22762.496 289.80306 289.80306 Loop time of 8.8075 on 1 procs for 1000 steps with 2000 atoms Performance: 9.810 ns/day, 2.447 hours/ns, 113.540 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6264 | 8.6264 | 8.6264 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048216 | 0.048216 | 0.048216 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 1.38 Other | | 0.01131 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275900 ave 275900 max 275900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275900 Ave neighs/atom = 137.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134846944145, Press = 1.79874243241356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8153.0301 -8153.0301 -8229.9655 -8229.9655 297.74812 297.74812 22762.496 22762.496 289.80306 289.80306 34000 -8151.2224 -8151.2224 -8228.4924 -8228.4924 299.0429 299.0429 22774.637 22774.637 -251.79175 -251.79175 Loop time of 8.2125 on 1 procs for 1000 steps with 2000 atoms Performance: 10.521 ns/day, 2.281 hours/ns, 121.766 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0423 | 8.0423 | 8.0423 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02802 | 0.02802 | 0.02802 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13097 | 0.13097 | 0.13097 | 0.0 | 1.59 Other | | 0.01122 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276080 ave 276080 max 276080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276080 Ave neighs/atom = 138.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165488375026, Press = -0.612254702390827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8151.2224 -8151.2224 -8228.4924 -8228.4924 299.0429 299.0429 22774.637 22774.637 -251.79175 -251.79175 35000 -8153.2628 -8153.2628 -8229.8426 -8229.8426 296.37142 296.37142 22792.073 22792.073 -2277.811 -2277.811 Loop time of 7.77991 on 1 procs for 1000 steps with 2000 atoms Performance: 11.106 ns/day, 2.161 hours/ns, 128.536 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6005 | 7.6005 | 7.6005 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087974 | 0.087974 | 0.087974 | 0.0 | 1.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080291 | 0.080291 | 0.080291 | 0.0 | 1.03 Other | | 0.01108 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4864 ave 4864 max 4864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275814 ave 275814 max 275814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275814 Ave neighs/atom = 137.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195862247517, Press = 2.75411110079044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8153.2628 -8153.2628 -8229.8426 -8229.8426 296.37142 296.37142 22792.073 22792.073 -2277.811 -2277.811 36000 -8149.316 -8149.316 -8227.4276 -8227.4276 302.29987 302.29987 22737.357 22737.357 2772.2937 2772.2937 Loop time of 7.88212 on 1 procs for 1000 steps with 2000 atoms Performance: 10.962 ns/day, 2.189 hours/ns, 126.869 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6367 | 7.6367 | 7.6367 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089545 | 0.089545 | 0.089545 | 0.0 | 1.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10412 | 0.10412 | 0.10412 | 0.0 | 1.32 Other | | 0.05174 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4864 ave 4864 max 4864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275724 ave 275724 max 275724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275724 Ave neighs/atom = 137.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227160468205, Press = 2.36047925831244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8149.316 -8149.316 -8227.4276 -8227.4276 302.29987 302.29987 22737.357 22737.357 2772.2937 2772.2937 37000 -8154.3448 -8154.3448 -8229.2472 -8229.2472 289.88008 289.88008 22779.923 22779.923 -1575.3368 -1575.3368 Loop time of 7.87461 on 1 procs for 1000 steps with 2000 atoms Performance: 10.972 ns/day, 2.187 hours/ns, 126.990 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6923 | 7.6923 | 7.6923 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04863 | 0.04863 | 0.04863 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10237 | 0.10237 | 0.10237 | 0.0 | 1.30 Other | | 0.03129 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276220 ave 276220 max 276220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276220 Ave neighs/atom = 138.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.285261164926, Press = -0.539057018948124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8154.3448 -8154.3448 -8229.2472 -8229.2472 289.88008 289.88008 22779.923 22779.923 -1575.3368 -1575.3368 38000 -8149.746 -8149.746 -8227.0564 -8227.0564 299.19945 299.19945 22807.903 22807.903 -2460.1283 -2460.1283 Loop time of 8.81152 on 1 procs for 1000 steps with 2000 atoms Performance: 9.805 ns/day, 2.448 hours/ns, 113.488 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6482 | 8.6482 | 8.6482 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04866 | 0.04866 | 0.04866 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10291 | 0.10291 | 0.10291 | 0.0 | 1.17 Other | | 0.0117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275894 ave 275894 max 275894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275894 Ave neighs/atom = 137.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289812681863, Press = 1.16560878256799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8149.746 -8149.746 -8227.0564 -8227.0564 299.19945 299.19945 22807.903 22807.903 -2460.1283 -2460.1283 39000 -8154.1068 -8154.1068 -8228.3883 -8228.3883 287.47716 287.47716 22759.772 22759.772 -320.98563 -320.98563 Loop time of 7.80429 on 1 procs for 1000 steps with 2000 atoms Performance: 11.071 ns/day, 2.168 hours/ns, 128.135 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6339 | 7.6339 | 7.6339 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058122 | 0.058122 | 0.058122 | 0.0 | 0.74 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.1009 | 0.1009 | 0.1009 | 0.0 | 1.29 Other | | 0.01129 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275616 ave 275616 max 275616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275616 Ave neighs/atom = 137.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.368096795465, Press = 2.21414936254131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8154.1068 -8154.1068 -8228.3883 -8228.3883 287.47716 287.47716 22759.772 22759.772 -320.98563 -320.98563 40000 -8151.2917 -8151.2917 -8227.7337 -8227.7337 295.83869 295.83869 22797.095 22797.095 -2004.1872 -2004.1872 Loop time of 8.81635 on 1 procs for 1000 steps with 2000 atoms Performance: 9.800 ns/day, 2.449 hours/ns, 113.426 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5536 | 8.5536 | 8.5536 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068754 | 0.068754 | 0.068754 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18238 | 0.18238 | 0.18238 | 0.0 | 2.07 Other | | 0.01158 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276200 ave 276200 max 276200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276200 Ave neighs/atom = 138.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410463882583, Press = -0.626000720616422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8151.2917 -8151.2917 -8227.7337 -8227.7337 295.83869 295.83869 22797.095 22797.095 -2004.1872 -2004.1872 41000 -8155.8099 -8155.8099 -8229.6001 -8229.6001 285.57565 285.57565 22755.991 22755.991 462.95064 462.95064 Loop time of 7.52444 on 1 procs for 1000 steps with 2000 atoms Performance: 11.483 ns/day, 2.090 hours/ns, 132.900 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4066 | 7.4066 | 7.4066 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027493 | 0.027493 | 0.027493 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.079416 | 0.079416 | 0.079416 | 0.0 | 1.06 Other | | 0.0109 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275610 ave 275610 max 275610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275610 Ave neighs/atom = 137.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377233866207, Press = 2.90416326838726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8155.8099 -8155.8099 -8229.6001 -8229.6001 285.57565 285.57565 22755.991 22755.991 462.95064 462.95064 42000 -8151.6426 -8151.6426 -8228.1164 -8228.1164 295.96173 295.96173 22730.067 22730.067 2297.8085 2297.8085 Loop time of 9.0171 on 1 procs for 1000 steps with 2000 atoms Performance: 9.582 ns/day, 2.505 hours/ns, 110.900 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7749 | 8.7749 | 8.7749 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088259 | 0.088259 | 0.088259 | 0.0 | 0.98 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 1.36 Other | | 0.03157 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276320 ave 276320 max 276320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276320 Ave neighs/atom = 138.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.315014197069, Press = 2.29259903514136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8151.6426 -8151.6426 -8228.1164 -8228.1164 295.96173 295.96173 22730.067 22730.067 2297.8085 2297.8085 43000 -8157.2878 -8157.2878 -8232.3767 -8232.3767 290.60151 290.60151 22729.802 22729.802 1373.0202 1373.0202 Loop time of 8.87034 on 1 procs for 1000 steps with 2000 atoms Performance: 9.740 ns/day, 2.464 hours/ns, 112.735 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6584 | 8.6584 | 8.6584 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048428 | 0.048428 | 0.048428 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 1.38 Other | | 0.04132 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276204 ave 276204 max 276204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276204 Ave neighs/atom = 138.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284654786669, Press = -0.688275315051277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8157.2878 -8157.2878 -8232.3767 -8232.3767 290.60151 290.60151 22729.802 22729.802 1373.0202 1373.0202 44000 -8152.0218 -8152.0218 -8227.7685 -8227.7685 293.14783 293.14783 22806.552 22806.552 -2839.0366 -2839.0366 Loop time of 8.58033 on 1 procs for 1000 steps with 2000 atoms Performance: 10.070 ns/day, 2.383 hours/ns, 116.546 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3771 | 8.3771 | 8.3771 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048827 | 0.048827 | 0.048827 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12292 | 0.12292 | 0.12292 | 0.0 | 1.43 Other | | 0.03147 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276280 ave 276280 max 276280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276280 Ave neighs/atom = 138.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234732413361, Press = 0.685490352344392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8152.0218 -8152.0218 -8227.7685 -8227.7685 293.14783 293.14783 22806.552 22806.552 -2839.0366 -2839.0366 45000 -8157.4436 -8157.4436 -8231.1032 -8231.1032 285.07027 285.07027 22749.601 22749.601 156.28159 156.28159 Loop time of 8.47107 on 1 procs for 1000 steps with 2000 atoms Performance: 10.199 ns/day, 2.353 hours/ns, 118.049 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2495 | 8.2495 | 8.2495 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028047 | 0.028047 | 0.028047 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18229 | 0.18229 | 0.18229 | 0.0 | 2.15 Other | | 0.01118 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275794 ave 275794 max 275794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275794 Ave neighs/atom = 137.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167542972271, Press = 1.98437373503875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8157.4436 -8157.4436 -8231.1032 -8231.1032 285.07027 285.07027 22749.601 22749.601 156.28159 156.28159 46000 -8152.7475 -8152.7475 -8229.5657 -8229.5657 297.29421 297.29421 22744.823 22744.823 731.01614 731.01614 Loop time of 8.74664 on 1 procs for 1000 steps with 2000 atoms Performance: 9.878 ns/day, 2.430 hours/ns, 114.330 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5435 | 8.5435 | 8.5435 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028657 | 0.028657 | 0.028657 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 1.86 Other | | 0.01149 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275874 ave 275874 max 275874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275874 Ave neighs/atom = 137.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164834476938, Press = -0.260448275955152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8152.7475 -8152.7475 -8229.5657 -8229.5657 297.29421 297.29421 22744.823 22744.823 731.01614 731.01614 47000 -8153.8378 -8153.8378 -8229.6914 -8229.6914 293.56121 293.56121 22793.238 22793.238 -2420.6755 -2420.6755 Loop time of 6.8565 on 1 procs for 1000 steps with 2000 atoms Performance: 12.601 ns/day, 1.905 hours/ns, 145.847 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6754 | 6.6754 | 6.6754 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048018 | 0.048018 | 0.048018 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10186 | 0.10186 | 0.10186 | 0.0 | 1.49 Other | | 0.03119 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276160 ave 276160 max 276160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276160 Ave neighs/atom = 138.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.113551088861, Press = 1.07063304829109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8153.8378 -8153.8378 -8229.6914 -8229.6914 293.56121 293.56121 22793.238 22793.238 -2420.6755 -2420.6755 48000 -8153.9896 -8153.9896 -8230.6306 -8230.6306 296.60863 296.60863 22741 22741 1090.493 1090.493 Loop time of 6.6365 on 1 procs for 1000 steps with 2000 atoms Performance: 13.019 ns/day, 1.843 hours/ns, 150.682 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4603 | 6.4603 | 6.4603 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13828 | 0.13828 | 0.13828 | 0.0 | 2.08 Other | | 0.01082 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275632 ave 275632 max 275632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275632 Ave neighs/atom = 137.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.077569852753, Press = 2.3514935421007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8153.9896 -8153.9896 -8230.6306 -8230.6306 296.60863 296.60863 22741 22741 1090.493 1090.493 49000 -8154.2798 -8154.2798 -8229.3582 -8229.3582 290.56119 290.56119 22732.928 22732.928 2183.827 2183.827 Loop time of 7.0092 on 1 procs for 1000 steps with 2000 atoms Performance: 12.327 ns/day, 1.947 hours/ns, 142.670 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8452 | 6.8452 | 6.8452 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1034 | 0.1034 | 0.1034 | 0.0 | 1.48 Other | | 0.01169 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276312 ave 276312 max 276312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276312 Ave neighs/atom = 138.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010042316701, Press = 1.56808568245291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8154.2798 -8154.2798 -8229.3582 -8229.3582 290.56119 290.56119 22732.928 22732.928 2183.827 2183.827 50000 -8152.7084 -8152.7084 -8230.2357 -8230.2357 300.03852 300.03852 22760.587 22760.587 -254.99129 -254.99129 Loop time of 7.40041 on 1 procs for 1000 steps with 2000 atoms Performance: 11.675 ns/day, 2.056 hours/ns, 135.128 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2196 | 7.2196 | 7.2196 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048352 | 0.048352 | 0.048352 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 1.63 Other | | 0.0115 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276228 ave 276228 max 276228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276228 Ave neighs/atom = 138.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.021266710552, Press = 0.896896956768617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8152.7084 -8152.7084 -8230.2357 -8230.2357 300.03852 300.03852 22760.587 22760.587 -254.99129 -254.99129 51000 -8154.5962 -8154.5962 -8231.4896 -8231.4896 297.5852 297.5852 22758.696 22758.696 -92.65516 -92.65516 Loop time of 6.84787 on 1 procs for 1000 steps with 2000 atoms Performance: 12.617 ns/day, 1.902 hours/ns, 146.031 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7055 | 6.7055 | 6.7055 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028491 | 0.028491 | 0.028491 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10245 | 0.10245 | 0.10245 | 0.0 | 1.50 Other | | 0.01142 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4866 ave 4866 max 4866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275990 ave 275990 max 275990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275990 Ave neighs/atom = 137.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.990577438918, Press = 0.94070011889784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8154.5962 -8154.5962 -8231.4896 -8231.4896 297.5852 297.5852 22758.696 22758.696 -92.65516 -92.65516 52000 -8152.0363 -8152.0363 -8226.6535 -8226.6535 288.77643 288.77643 22770.031 22770.031 -350.43379 -350.43379 Loop time of 6.66497 on 1 procs for 1000 steps with 2000 atoms Performance: 12.963 ns/day, 1.851 hours/ns, 150.038 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5051 | 6.5051 | 6.5051 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027903 | 0.027903 | 0.027903 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 1.81 Other | | 0.01119 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275996 ave 275996 max 275996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275996 Ave neighs/atom = 137.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953154936332, Press = 1.67435481871533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8152.0363 -8152.0363 -8226.6535 -8226.6535 288.77643 288.77643 22770.031 22770.031 -350.43379 -350.43379 53000 -8153.5881 -8153.5881 -8228.5941 -8228.5941 290.28109 290.28109 22699.789 22699.789 3732.959 3732.959 Loop time of 6.50443 on 1 procs for 1000 steps with 2000 atoms Performance: 13.283 ns/day, 1.807 hours/ns, 153.741 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3628 | 6.3628 | 6.3628 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04826 | 0.04826 | 0.04826 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081811 | 0.081811 | 0.081811 | 0.0 | 1.26 Other | | 0.01155 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275740 ave 275740 max 275740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275740 Ave neighs/atom = 137.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943421297238, Press = 2.94557920468981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8153.5881 -8153.5881 -8228.5941 -8228.5941 290.28109 290.28109 22699.789 22699.789 3732.959 3732.959 54000 -8150.8877 -8150.8877 -8227.3608 -8227.3608 295.95872 295.95872 22753.096 22753.096 1346.9447 1346.9447 Loop time of 7.8981 on 1 procs for 1000 steps with 2000 atoms Performance: 10.939 ns/day, 2.194 hours/ns, 126.613 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7164 | 7.7164 | 7.7164 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048054 | 0.048054 | 0.048054 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 1.55 Other | | 0.01126 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276224 ave 276224 max 276224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276224 Ave neighs/atom = 138.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.974358909854, Press = 0.635060622128432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8150.8877 -8150.8877 -8227.3608 -8227.3608 295.95872 295.95872 22753.096 22753.096 1346.9447 1346.9447 55000 -8154.4657 -8154.4657 -8229.7434 -8229.7434 291.33241 291.33241 22791.844 22791.844 -2085.5591 -2085.5591 Loop time of 6.98808 on 1 procs for 1000 steps with 2000 atoms Performance: 12.364 ns/day, 1.941 hours/ns, 143.101 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8294 | 6.8294 | 6.8294 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02761 | 0.02761 | 0.02761 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12005 | 0.12005 | 0.12005 | 0.0 | 1.72 Other | | 0.011 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276556 ave 276556 max 276556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276556 Ave neighs/atom = 138.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 22765.5835860461 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0