# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.029869452118874*${_u_distance} variable latticeconst_converted equal 3.029869452118874*1 lattice bcc ${latticeconst_converted} lattice bcc 3.02986945211887 Lattice spacing in x,y,z = 3.02987 3.02987 3.02987 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.2987 30.2987 30.2987) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000319958 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27814.5315137908 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*1*${_u_distance}) variable V0_metal equal 27814.5315137908/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27814.5315137908*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27814.5315137908 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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 -9956.5586 -9956.5586 -10032.306 -10032.306 293.15 293.15 27814.532 27814.532 2908.803 2908.803 1000 -9892.4394 -9892.4394 -9966.5287 -9966.5287 286.73328 286.73328 27794.597 27794.597 2527.0376 2527.0376 Loop time of 14.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.775 ns/day, 4.156 hours/ns, 66.840 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.655 | 14.655 | 14.655 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085716 | 0.085716 | 0.085716 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20878 | 0.20878 | 0.20878 | 0.0 | 1.40 Other | | 0.0115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -9892.4394 -9892.4394 -9966.5287 -9966.5287 286.73328 286.73328 27794.597 27794.597 2527.0376 2527.0376 2000 -9886.0168 -9886.0168 -9964.3069 -9964.3069 302.99065 302.99065 27823.49 27823.49 692.52888 692.52888 Loop time of 15.5827 on 1 procs for 1000 steps with 2000 atoms Performance: 5.545 ns/day, 4.329 hours/ns, 64.174 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.187 | 15.187 | 15.187 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055303 | 0.055303 | 0.055303 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28879 | 0.28879 | 0.28879 | 0.0 | 1.85 Other | | 0.05147 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230162 ave 230162 max 230162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230162 Ave neighs/atom = 115.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -9886.0168 -9886.0168 -9964.3069 -9964.3069 302.99065 302.99065 27823.49 27823.49 692.52888 692.52888 3000 -9890.5877 -9890.5877 -9964.2079 -9964.2079 284.91783 284.91783 27839.834 27839.834 -693.5978 -693.5978 Loop time of 13.4842 on 1 procs for 1000 steps with 2000 atoms Performance: 6.408 ns/day, 3.746 hours/ns, 74.161 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045304 | 0.045304 | 0.045304 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17787 | 0.17787 | 0.17787 | 0.0 | 1.32 Other | | 0.03132 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230170 ave 230170 max 230170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230170 Ave neighs/atom = 115.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -9890.5877 -9890.5877 -9964.2079 -9964.2079 284.91783 284.91783 27839.834 27839.834 -693.5978 -693.5978 4000 -9888.4096 -9888.4096 -9963.8026 -9963.8026 291.77837 291.77837 27823.607 27823.607 50.197608 50.197608 Loop time of 15.7331 on 1 procs for 1000 steps with 2000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.560 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.428 | 15.428 | 15.428 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084997 | 0.084997 | 0.084997 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18826 | 0.18826 | 0.18826 | 0.0 | 1.20 Other | | 0.03136 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229926 ave 229926 max 229926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229926 Ave neighs/atom = 114.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -9888.4096 -9888.4096 -9963.8026 -9963.8026 291.77837 291.77837 27823.607 27823.607 50.197608 50.197608 5000 -9886.5016 -9886.5016 -9964.21 -9964.21 300.7396 300.7396 27805.944 27805.944 1356.9571 1356.9571 Loop time of 15.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 5.567 ns/day, 4.311 hours/ns, 64.435 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044891 | 0.044891 | 0.044891 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.28867 | 0.28867 | 0.28867 | 0.0 | 1.86 Other | | 0.01125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229986 ave 229986 max 229986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229986 Ave neighs/atom = 114.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.950490103001, Press = 529.874728451662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -9886.5016 -9886.5016 -9964.21 -9964.21 300.7396 300.7396 27805.944 27805.944 1356.9571 1356.9571 6000 -9888.7138 -9888.7138 -9964.6697 -9964.6697 293.95724 293.95724 27758.889 27758.889 4141.8172 4141.8172 Loop time of 15.5385 on 1 procs for 1000 steps with 2000 atoms Performance: 5.560 ns/day, 4.316 hours/ns, 64.356 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.27 | 15.27 | 15.27 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065377 | 0.065377 | 0.065377 | 0.0 | 0.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.192 | 0.192 | 0.192 | 0.0 | 1.24 Other | | 0.01131 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230356 ave 230356 max 230356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230356 Ave neighs/atom = 115.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.948068207575, Press = -57.8590835498246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -9888.7138 -9888.7138 -9964.6697 -9964.6697 293.95724 293.95724 27758.889 27758.889 4141.8172 4141.8172 7000 -9887.6331 -9887.6331 -9963.8223 -9963.8223 294.85988 294.85988 27868.654 27868.654 -1638.7408 -1638.7408 Loop time of 15.0592 on 1 procs for 1000 steps with 2000 atoms Performance: 5.737 ns/day, 4.183 hours/ns, 66.404 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.777 | 14.777 | 14.777 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045788 | 0.045788 | 0.045788 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22461 | 0.22461 | 0.22461 | 0.0 | 1.49 Other | | 0.01148 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230606 ave 230606 max 230606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230606 Ave neighs/atom = 115.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.807297673212, Press = 18.1646044496011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -9887.6331 -9887.6331 -9963.8223 -9963.8223 294.85988 294.85988 27868.654 27868.654 -1638.7408 -1638.7408 8000 -9885.9162 -9885.9162 -9962.5341 -9962.5341 296.51911 296.51911 27812.137 27812.137 1381.1062 1381.1062 Loop time of 14.5058 on 1 procs for 1000 steps with 2000 atoms Performance: 5.956 ns/day, 4.029 hours/ns, 68.938 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.237 | 14.237 | 14.237 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23193 | 0.23193 | 0.23193 | 0.0 | 1.60 Other | | 0.01143 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229588 ave 229588 max 229588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229588 Ave neighs/atom = 114.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.289367449462, Press = 12.9696697843312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -9885.9162 -9885.9162 -9962.5341 -9962.5341 296.51911 296.51911 27812.137 27812.137 1381.1062 1381.1062 9000 -9889.7988 -9889.7988 -9964.5905 -9964.5905 289.45156 289.45156 27809.569 27809.569 1697.8513 1697.8513 Loop time of 14.4842 on 1 procs for 1000 steps with 2000 atoms Performance: 5.965 ns/day, 4.023 hours/ns, 69.041 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.976 | 13.976 | 13.976 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.73 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35148 | 0.35148 | 0.35148 | 0.0 | 2.43 Other | | 0.05132 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230364 ave 230364 max 230364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230364 Ave neighs/atom = 115.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.086399985431, Press = -1.75446980089868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -9889.7988 -9889.7988 -9964.5905 -9964.5905 289.45156 289.45156 27809.569 27809.569 1697.8513 1697.8513 10000 -9890.5848 -9890.5848 -9963.831 -9963.831 283.47035 283.47035 27878.317 27878.317 -3012.3884 -3012.3884 Loop time of 14.5413 on 1 procs for 1000 steps with 2000 atoms Performance: 5.942 ns/day, 4.039 hours/ns, 68.770 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.097 | 14.097 | 14.097 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098353 | 0.098353 | 0.098353 | 0.0 | 0.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27416 | 0.27416 | 0.27416 | 0.0 | 1.89 Other | | 0.07129 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230030 ave 230030 max 230030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230030 Ave neighs/atom = 115.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.077511317939, Press = -3.92870046182274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -9890.5848 -9890.5848 -9963.831 -9963.831 283.47035 283.47035 27878.317 27878.317 -3012.3884 -3012.3884 11000 -9886.2629 -9886.2629 -9962.0419 -9962.0419 293.27273 293.27273 27816.156 27816.156 991.3776 991.3776 Loop time of 14.3043 on 1 procs for 1000 steps with 2000 atoms Performance: 6.040 ns/day, 3.973 hours/ns, 69.909 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.984 | 13.984 | 13.984 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14537 | 0.14537 | 0.14537 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16361 | 0.16361 | 0.16361 | 0.0 | 1.14 Other | | 0.0115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229894 ave 229894 max 229894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229894 Ave neighs/atom = 114.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.200102966385, Press = 11.1561236471604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -9886.2629 -9886.2629 -9962.0419 -9962.0419 293.27273 293.27273 27816.156 27816.156 991.3776 991.3776 12000 -9888.2362 -9888.2362 -9963.8166 -9963.8166 292.50399 292.50399 27845.614 27845.614 -560.19283 -560.19283 Loop time of 14.1035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.126 ns/day, 3.918 hours/ns, 70.904 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.775 | 13.775 | 13.775 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085487 | 0.085487 | 0.085487 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23148 | 0.23148 | 0.23148 | 0.0 | 1.64 Other | | 0.01136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230378 ave 230378 max 230378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230378 Ave neighs/atom = 115.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.03695075722, Press = -11.1721672361259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -9888.2362 -9888.2362 -9963.8166 -9963.8166 292.50399 292.50399 27845.614 27845.614 -560.19283 -560.19283 13000 -9890.4246 -9890.4246 -9966.2821 -9966.2821 293.57646 293.57646 27849.104 27849.104 -748.99208 -748.99208 Loop time of 14.7613 on 1 procs for 1000 steps with 2000 atoms Performance: 5.853 ns/day, 4.100 hours/ns, 67.745 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.473 | 14.473 | 14.473 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064679 | 0.064679 | 0.064679 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21218 | 0.21218 | 0.21218 | 0.0 | 1.44 Other | | 0.0112 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229862 ave 229862 max 229862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229862 Ave neighs/atom = 114.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.894638746375, Press = 4.15973460908473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -9890.4246 -9890.4246 -9966.2821 -9966.2821 293.57646 293.57646 27849.104 27849.104 -748.99208 -748.99208 14000 -9890.7757 -9890.7757 -9965.8184 -9965.8184 290.42296 290.42296 27804.52 27804.52 1352.8936 1352.8936 Loop time of 14.6418 on 1 procs for 1000 steps with 2000 atoms Performance: 5.901 ns/day, 4.067 hours/ns, 68.298 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.434 | 14.434 | 14.434 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 1.03 Other | | 0.03135 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229578 ave 229578 max 229578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229578 Ave neighs/atom = 114.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.93903958219, Press = 0.208925463847731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -9890.7757 -9890.7757 -9965.8184 -9965.8184 290.42296 290.42296 27804.52 27804.52 1352.8936 1352.8936 15000 -9889.5811 -9889.5811 -9965.3909 -9965.3909 293.39179 293.39179 27878.781 27878.781 -3674.8889 -3674.8889 Loop time of 15.0583 on 1 procs for 1000 steps with 2000 atoms Performance: 5.738 ns/day, 4.183 hours/ns, 66.409 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.55 | 14.55 | 14.55 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.3516 | 0.3516 | 0.3516 | 0.0 | 2.33 Other | | 0.05126 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230212 ave 230212 max 230212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230212 Ave neighs/atom = 115.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.685448476375, Press = 2.67905766992209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -9889.5811 -9889.5811 -9965.3909 -9965.3909 293.39179 293.39179 27878.781 27878.781 -3674.8889 -3674.8889 16000 -9890.6559 -9890.6559 -9964.2499 -9964.2499 284.81631 284.81631 27816.22 27816.22 536.26455 536.26455 Loop time of 13.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 6.206 ns/day, 3.867 hours/ns, 71.828 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.523 | 13.523 | 13.523 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 0.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26279 | 0.26279 | 0.26279 | 0.0 | 1.89 Other | | 0.01154 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229808 ave 229808 max 229808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229808 Ave neighs/atom = 114.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509180941737, Press = 4.16770055422931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -9890.6559 -9890.6559 -9964.2499 -9964.2499 284.81631 284.81631 27816.22 27816.22 536.26455 536.26455 17000 -9885.3991 -9885.3991 -9962.7211 -9962.7211 299.24426 299.24426 27843.483 27843.483 -779.81931 -779.81931 Loop time of 14.1384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.111 ns/day, 3.927 hours/ns, 70.729 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064839 | 0.064839 | 0.064839 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 1.14 Other | | 0.05119 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230146 ave 230146 max 230146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230146 Ave neighs/atom = 115.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567419990495, Press = -0.15779484959872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -9885.3991 -9885.3991 -9962.7211 -9962.7211 299.24426 299.24426 27843.483 27843.483 -779.81931 -779.81931 18000 -9889.7044 -9889.7044 -9965.8407 -9965.8407 294.6556 294.6556 27851.315 27851.315 -1489.5613 -1489.5613 Loop time of 13.6134 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.457 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.326 | 13.326 | 13.326 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064844 | 0.064844 | 0.064844 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17121 | 0.17121 | 0.17121 | 0.0 | 1.26 Other | | 0.05127 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230006 ave 230006 max 230006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230006 Ave neighs/atom = 115.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.596633862058, Press = -1.54784825495675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -9889.7044 -9889.7044 -9965.8407 -9965.8407 294.6556 294.6556 27851.315 27851.315 -1489.5613 -1489.5613 19000 -9890.6215 -9890.6215 -9964.5273 -9964.5273 286.02296 286.02296 27826.823 27826.823 -172.01299 -172.01299 Loop time of 13.04 on 1 procs for 1000 steps with 2000 atoms Performance: 6.626 ns/day, 3.622 hours/ns, 76.687 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.862 | 12.862 | 12.862 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056 | 0.056 | 0.056 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.85 Other | | 0.01121 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229834 ave 229834 max 229834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229834 Ave neighs/atom = 114.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.633969309574, Press = 4.70654646952001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -9890.6215 -9890.6215 -9964.5273 -9964.5273 286.02296 286.02296 27826.823 27826.823 -172.01299 -172.01299 20000 -9885.202 -9885.202 -9962.217 -9962.217 298.05615 298.05615 27793.61 27793.61 1873.5487 1873.5487 Loop time of 12.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 6.895 ns/day, 3.481 hours/ns, 79.808 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06464 | 0.06464 | 0.06464 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22771 | 0.22771 | 0.22771 | 0.0 | 1.82 Other | | 0.0514 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230110 ave 230110 max 230110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230110 Ave neighs/atom = 115.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.638518512706, Press = -0.508802388760717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -9885.202 -9885.202 -9962.217 -9962.217 298.05615 298.05615 27793.61 27793.61 1873.5487 1873.5487 21000 -9889.2089 -9889.2089 -9963.6746 -9963.6746 288.19003 288.19003 27868.928 27868.928 -2178.8489 -2178.8489 Loop time of 13.5208 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.960 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.303 | 13.303 | 13.303 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044113 | 0.044113 | 0.044113 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14225 | 0.14225 | 0.14225 | 0.0 | 1.05 Other | | 0.03141 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230610 ave 230610 max 230610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230610 Ave neighs/atom = 115.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.741639804534, Press = -6.21313853548754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -9889.2089 -9889.2089 -9963.6746 -9963.6746 288.19003 288.19003 27868.928 27868.928 -2178.8489 -2178.8489 22000 -9887.4518 -9887.4518 -9963.4731 -9963.4731 294.2103 294.2103 27823.509 27823.509 152.83744 152.83744 Loop time of 14.2743 on 1 procs for 1000 steps with 2000 atoms Performance: 6.053 ns/day, 3.965 hours/ns, 70.056 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065085 | 0.065085 | 0.065085 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19699 | 0.19699 | 0.19699 | 0.0 | 1.38 Other | | 0.03115 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229786 ave 229786 max 229786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229786 Ave neighs/atom = 114.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.700995341823, Press = 3.05768465166669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -9887.4518 -9887.4518 -9963.4731 -9963.4731 294.2103 294.2103 27823.509 27823.509 152.83744 152.83744 23000 -9890.0585 -9890.0585 -9964.7179 -9964.7179 288.93962 288.93962 27814.978 27814.978 759.34528 759.34528 Loop time of 14.2609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.059 ns/day, 3.961 hours/ns, 70.122 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.878 | 13.878 | 13.878 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044961 | 0.044961 | 0.044961 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30679 | 0.30679 | 0.30679 | 0.0 | 2.15 Other | | 0.03133 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230162 ave 230162 max 230162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230162 Ave neighs/atom = 115.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.703208830205, Press = -0.536286920160884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -9890.0585 -9890.0585 -9964.7179 -9964.7179 288.93962 288.93962 27814.978 27814.978 759.34528 759.34528 24000 -9888.8549 -9888.8549 -9963.4304 -9963.4304 288.6147 288.6147 27856.066 27856.066 -1175.2149 -1175.2149 Loop time of 14.0852 on 1 procs for 1000 steps with 2000 atoms Performance: 6.134 ns/day, 3.913 hours/ns, 70.996 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.748 | 13.748 | 13.748 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074753 | 0.074753 | 0.074753 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23077 | 0.23077 | 0.23077 | 0.0 | 1.64 Other | | 0.03134 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230106 ave 230106 max 230106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230106 Ave neighs/atom = 115.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.779001994863, Press = 0.504604102447952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -9888.8549 -9888.8549 -9963.4304 -9963.4304 288.6147 288.6147 27856.066 27856.066 -1175.2149 -1175.2149 25000 -9888.8584 -9888.8584 -9965.2038 -9965.2038 295.46474 295.46474 27819.687 27819.687 800.89144 800.89144 Loop time of 13.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 6.635 ns/day, 3.617 hours/ns, 76.791 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.601 | 12.601 | 12.601 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085022 | 0.085022 | 0.085022 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2855 | 0.2855 | 0.2855 | 0.0 | 2.19 Other | | 0.05115 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229910 ave 229910 max 229910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229910 Ave neighs/atom = 114.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.82197522975, Press = -0.804205738204618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -9888.8584 -9888.8584 -9965.2038 -9965.2038 295.46474 295.46474 27819.687 27819.687 800.89144 800.89144 26000 -9890.3161 -9890.3161 -9965.4014 -9965.4014 290.58774 290.58774 27795.154 27795.154 2009.6991 2009.6991 Loop time of 14.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 5.999 ns/day, 4.001 hours/ns, 69.434 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12007 | 0.12007 | 0.12007 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25094 | 0.25094 | 0.25094 | 0.0 | 1.74 Other | | 0.03122 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230056 ave 230056 max 230056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230056 Ave neighs/atom = 115.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.784937194035, Press = 1.4363726690584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -9890.3161 -9890.3161 -9965.4014 -9965.4014 290.58774 290.58774 27795.154 27795.154 2009.6991 2009.6991 27000 -9887.5346 -9887.5346 -9963.7557 -9963.7557 294.98374 294.98374 27834.333 27834.333 -55.452999 -55.452999 Loop time of 14.1965 on 1 procs for 1000 steps with 2000 atoms Performance: 6.086 ns/day, 3.943 hours/ns, 70.440 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025111 | 0.025111 | 0.025111 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.85 Other | | 0.02165 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230200 ave 230200 max 230200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230200 Ave neighs/atom = 115.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.648789968142, Press = 1.49825554013897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -9887.5346 -9887.5346 -9963.7557 -9963.7557 294.98374 294.98374 27834.333 27834.333 -55.452999 -55.452999 28000 -9886.8544 -9886.8544 -9961.6832 -9961.6832 289.5951 289.5951 27803.298 27803.298 1404.6254 1404.6254 Loop time of 14.154 on 1 procs for 1000 steps with 2000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.652 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.726 | 13.726 | 13.726 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065116 | 0.065116 | 0.065116 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2913 | 0.2913 | 0.2913 | 0.0 | 2.06 Other | | 0.07133 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230008 ave 230008 max 230008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230008 Ave neighs/atom = 115.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.616151074505, Press = -1.08123051588098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -9886.8544 -9886.8544 -9961.6832 -9961.6832 289.5951 289.5951 27803.298 27803.298 1404.6254 1404.6254 29000 -9889.4465 -9889.4465 -9965.5125 -9965.5125 294.38328 294.38328 27838.695 27838.695 -931.04358 -931.04358 Loop time of 13.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 6.179 ns/day, 3.884 hours/ns, 71.520 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.674 | 13.674 | 13.674 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044848 | 0.044848 | 0.044848 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23166 | 0.23166 | 0.23166 | 0.0 | 1.66 Other | | 0.0312 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230446 ave 230446 max 230446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230446 Ave neighs/atom = 115.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.726674573371, Press = 0.107798932011513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -9889.4465 -9889.4465 -9965.5125 -9965.5125 294.38328 294.38328 27838.695 27838.695 -931.04358 -931.04358 30000 -9888.3447 -9888.3447 -9963.9343 -9963.9343 292.53978 292.53978 27839.378 27839.378 -185.22679 -185.22679 Loop time of 14.4985 on 1 procs for 1000 steps with 2000 atoms Performance: 5.959 ns/day, 4.027 hours/ns, 68.973 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045048 | 0.045048 | 0.045048 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21136 | 0.21136 | 0.21136 | 0.0 | 1.46 Other | | 0.03129 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230082 ave 230082 max 230082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230082 Ave neighs/atom = 115.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.712005178382, Press = 0.875641432746725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -9888.3447 -9888.3447 -9963.9343 -9963.9343 292.53978 292.53978 27839.378 27839.378 -185.22679 -185.22679 31000 -9888.682 -9888.682 -9964.0085 -9964.0085 291.52125 291.52125 27826.77 27826.77 224.77826 224.77826 Loop time of 13.2545 on 1 procs for 1000 steps with 2000 atoms Performance: 6.519 ns/day, 3.682 hours/ns, 75.446 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.834 | 12.834 | 12.834 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085374 | 0.085374 | 0.085374 | 0.0 | 0.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.28392 | 0.28392 | 0.28392 | 0.0 | 2.14 Other | | 0.05135 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230104 ave 230104 max 230104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230104 Ave neighs/atom = 115.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.580803847441, Press = -2.4092377545843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -9888.682 -9888.682 -9964.0085 -9964.0085 291.52125 291.52125 27826.77 27826.77 224.77826 224.77826 32000 -9890.6733 -9890.6733 -9964.6348 -9964.6348 286.23884 286.23884 27873.173 27873.173 -2752.6727 -2752.6727 Loop time of 13.9621 on 1 procs for 1000 steps with 2000 atoms Performance: 6.188 ns/day, 3.878 hours/ns, 71.623 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.633 | 13.633 | 13.633 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20203 | 0.20203 | 0.20203 | 0.0 | 1.45 Other | | 0.01129 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230174 ave 230174 max 230174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230174 Ave neighs/atom = 115.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.565481194893, Press = 0.955567587876782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -9890.6733 -9890.6733 -9964.6348 -9964.6348 286.23884 286.23884 27873.173 27873.173 -2752.6727 -2752.6727 33000 -9888.4711 -9888.4711 -9965.6301 -9965.6301 298.61356 298.61356 27819.145 27819.145 525.62872 525.62872 Loop time of 13.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 6.368 ns/day, 3.769 hours/ns, 73.708 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.34492 | 0.34492 | 0.34492 | 0.0 | 2.54 Other | | 0.05126 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229600 ave 229600 max 229600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229600 Ave neighs/atom = 114.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.641395943637, Press = -0.660627075194899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -9888.4711 -9888.4711 -9965.6301 -9965.6301 298.61356 298.61356 27819.145 27819.145 525.62872 525.62872 34000 -9885.1889 -9885.1889 -9962.4936 -9962.4936 299.17721 299.17721 27846.824 27846.824 -649.38813 -649.38813 Loop time of 15.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 5.654 ns/day, 4.244 hours/ns, 65.445 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24606 | 0.24606 | 0.24606 | 0.0 | 1.61 Other | | 0.0313 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230202 ave 230202 max 230202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230202 Ave neighs/atom = 115.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.661065228043, Press = 1.49189029846661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -9885.1889 -9885.1889 -9962.4936 -9962.4936 299.17721 299.17721 27846.824 27846.824 -649.38813 -649.38813 35000 -9889.8653 -9889.8653 -9964.4249 -9964.4249 288.55327 288.55327 27802.659 27802.659 1867.9201 1867.9201 Loop time of 15.3855 on 1 procs for 1000 steps with 2000 atoms Performance: 5.616 ns/day, 4.274 hours/ns, 64.996 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.92 | 14.92 | 14.92 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 2.29 Other | | 0.0113 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229984 ave 229984 max 229984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229984 Ave neighs/atom = 114.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.700900058562, Press = 2.40070474070362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -9889.8653 -9889.8653 -9964.4249 -9964.4249 288.55327 288.55327 27802.659 27802.659 1867.9201 1867.9201 36000 -9888.1757 -9888.1757 -9964.3509 -9964.3509 294.8057 294.8057 27822.807 27822.807 485.1243 485.1243 Loop time of 15.6214 on 1 procs for 1000 steps with 2000 atoms Performance: 5.531 ns/day, 4.339 hours/ns, 64.015 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.239 | 15.239 | 15.239 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3066 | 0.3066 | 0.3066 | 0.0 | 1.96 Other | | 0.05125 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230358 ave 230358 max 230358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230358 Ave neighs/atom = 115.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.72645618238, Press = -0.0982740638630414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -9888.1757 -9888.1757 -9964.3509 -9964.3509 294.8057 294.8057 27822.807 27822.807 485.1243 485.1243 37000 -9889.5067 -9889.5067 -9963.3839 -9963.3839 285.91224 285.91224 27813.855 27813.855 770.64496 770.64496 Loop time of 16.766 on 1 procs for 1000 steps with 2000 atoms Performance: 5.153 ns/day, 4.657 hours/ns, 59.645 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.399 | 16.399 | 16.399 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065456 | 0.065456 | 0.065456 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27017 | 0.27017 | 0.27017 | 0.0 | 1.61 Other | | 0.03124 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230324 ave 230324 max 230324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230324 Ave neighs/atom = 115.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.703510363937, Press = 0.445935240382158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -9889.5067 -9889.5067 -9963.3839 -9963.3839 285.91224 285.91224 27813.855 27813.855 770.64496 770.64496 38000 -9888.1075 -9888.1075 -9965.2696 -9965.2696 298.62544 298.62544 27881.737 27881.737 -3050.9001 -3050.9001 Loop time of 15.2342 on 1 procs for 1000 steps with 2000 atoms Performance: 5.671 ns/day, 4.232 hours/ns, 65.642 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06516 | 0.06516 | 0.06516 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18731 | 0.18731 | 0.18731 | 0.0 | 1.23 Other | | 0.05513 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230290 ave 230290 max 230290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230290 Ave neighs/atom = 115.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.762514282901, Press = -1.31072396056663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -9888.1075 -9888.1075 -9965.2696 -9965.2696 298.62544 298.62544 27881.737 27881.737 -3050.9001 -3050.9001 39000 -9887.4631 -9887.4631 -9962.502 -9962.502 290.40853 290.40853 27874.632 27874.632 -2421.5485 -2421.5485 Loop time of 16.2623 on 1 procs for 1000 steps with 2000 atoms Performance: 5.313 ns/day, 4.517 hours/ns, 61.492 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.854 | 15.854 | 15.854 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10538 | 0.10538 | 0.10538 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24149 | 0.24149 | 0.24149 | 0.0 | 1.48 Other | | 0.06125 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229426 ave 229426 max 229426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229426 Ave neighs/atom = 114.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.689504768809, Press = -0.0993631038413216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -9887.4631 -9887.4631 -9962.502 -9962.502 290.40853 290.40853 27874.632 27874.632 -2421.5485 -2421.5485 40000 -9891.4139 -9891.4139 -9965.4562 -9965.4562 286.55141 286.55141 27804.517 27804.517 1634.6311 1634.6311 Loop time of 17.4026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.463 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.088 | 17.088 | 17.088 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065553 | 0.065553 | 0.065553 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19812 | 0.19812 | 0.19812 | 0.0 | 1.14 Other | | 0.05119 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229808 ave 229808 max 229808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229808 Ave neighs/atom = 114.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.607464671073, Press = 1.50696023998676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -9891.4139 -9891.4139 -9965.4562 -9965.4562 286.55141 286.55141 27804.517 27804.517 1634.6311 1634.6311 41000 -9889.8071 -9889.8071 -9966.3294 -9966.3294 296.14944 296.14944 27824.163 27824.163 312.52517 312.52517 Loop time of 17.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.084 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.072 | 17.072 | 17.072 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30947 | 0.30947 | 0.30947 | 0.0 | 1.77 Other | | 0.03128 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230372 ave 230372 max 230372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230372 Ave neighs/atom = 115.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.557820963373, Press = 0.519621319903893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -9889.8071 -9889.8071 -9966.3294 -9966.3294 296.14944 296.14944 27824.163 27824.163 312.52517 312.52517 42000 -9888.0724 -9888.0724 -9964.5933 -9964.5933 296.14375 296.14375 27806.169 27806.169 1472.0673 1472.0673 Loop time of 17.2301 on 1 procs for 1000 steps with 2000 atoms Performance: 5.014 ns/day, 4.786 hours/ns, 58.038 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.801 | 16.801 | 16.801 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11903 | 0.11903 | 0.11903 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27888 | 0.27888 | 0.27888 | 0.0 | 1.62 Other | | 0.03129 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229808 ave 229808 max 229808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229808 Ave neighs/atom = 114.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.518750485694, Press = 0.275001597672776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -9888.0724 -9888.0724 -9964.5933 -9964.5933 296.14375 296.14375 27806.169 27806.169 1472.0673 1472.0673 43000 -9891.0242 -9891.0242 -9966.3285 -9966.3285 291.43549 291.43549 27811.712 27811.712 1426.2078 1426.2078 Loop time of 17.2209 on 1 procs for 1000 steps with 2000 atoms Performance: 5.017 ns/day, 4.784 hours/ns, 58.069 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.852 | 16.852 | 16.852 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095649 | 0.095649 | 0.095649 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22026 | 0.22026 | 0.22026 | 0.0 | 1.28 Other | | 0.05257 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230240 ave 230240 max 230240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230240 Ave neighs/atom = 115.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.550392760803, Press = -1.39950440944854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -9891.0242 -9891.0242 -9966.3285 -9966.3285 291.43549 291.43549 27811.712 27811.712 1426.2078 1426.2078 44000 -9891.5851 -9891.5851 -9965.981 -9965.981 287.91973 287.91973 27832.615 27832.615 -715.49875 -715.49875 Loop time of 16.7378 on 1 procs for 1000 steps with 2000 atoms Performance: 5.162 ns/day, 4.649 hours/ns, 59.745 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.403 | 16.403 | 16.403 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063679 | 0.063679 | 0.063679 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22932 | 0.22932 | 0.22932 | 0.0 | 1.37 Other | | 0.04142 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230044 ave 230044 max 230044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230044 Ave neighs/atom = 115.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.523286365367, Press = 0.617825570600146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -9891.5851 -9891.5851 -9965.981 -9965.981 287.91973 287.91973 27832.615 27832.615 -715.49875 -715.49875 45000 -9887.7937 -9887.7937 -9963.1205 -9963.1205 291.52263 291.52263 27821.088 27821.088 723.66801 723.66801 Loop time of 16.952 on 1 procs for 1000 steps with 2000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.990 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09548 | 0.09548 | 0.09548 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 1.99 Other | | 0.04839 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230050 ave 230050 max 230050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230050 Ave neighs/atom = 115.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.429971031517, Press = 1.1864149486825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -9887.7937 -9887.7937 -9963.1205 -9963.1205 291.52263 291.52263 27821.088 27821.088 723.66801 723.66801 46000 -9889.1664 -9889.1664 -9965.3229 -9965.3229 294.73368 294.73368 27849.331 27849.331 -1235.3994 -1235.3994 Loop time of 16.8284 on 1 procs for 1000 steps with 2000 atoms Performance: 5.134 ns/day, 4.675 hours/ns, 59.423 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.405 | 16.405 | 16.405 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11405 | 0.11405 | 0.11405 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25773 | 0.25773 | 0.25773 | 0.0 | 1.53 Other | | 0.0513 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230208 ave 230208 max 230208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230208 Ave neighs/atom = 115.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41146567197, Press = 0.562518038243093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -9889.1664 -9889.1664 -9965.3229 -9965.3229 294.73368 294.73368 27849.331 27849.331 -1235.3994 -1235.3994 47000 -9886.4035 -9886.4035 -9962.1475 -9962.1475 293.13722 293.13722 27807.551 27807.551 2070.1617 2070.1617 Loop time of 14.9478 on 1 procs for 1000 steps with 2000 atoms Performance: 5.780 ns/day, 4.152 hours/ns, 66.900 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.554 | 14.554 | 14.554 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045184 | 0.045184 | 0.045184 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3174 | 0.3174 | 0.3174 | 0.0 | 2.12 Other | | 0.03126 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229744 ave 229744 max 229744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229744 Ave neighs/atom = 114.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458414668558, Press = -1.51906478313749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -9886.4035 -9886.4035 -9962.1475 -9962.1475 293.13722 293.13722 27807.551 27807.551 2070.1617 2070.1617 48000 -9887.951 -9887.951 -9963.8741 -9963.8741 293.83048 293.83048 27877.558 27877.558 -2738.0659 -2738.0659 Loop time of 15.836 on 1 procs for 1000 steps with 2000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.147 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.414 | 15.414 | 15.414 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081408 | 0.081408 | 0.081408 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28953 | 0.28953 | 0.28953 | 0.0 | 1.83 Other | | 0.05146 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230476 ave 230476 max 230476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230476 Ave neighs/atom = 115.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.427196742279, Press = 0.259689560751067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -9887.951 -9887.951 -9963.8741 -9963.8741 293.83048 293.83048 27877.558 27877.558 -2738.0659 -2738.0659 49000 -9891.6448 -9891.6448 -9966.9667 -9966.9667 291.50356 291.50356 27816.04 27816.04 534.17128 534.17128 Loop time of 15.2523 on 1 procs for 1000 steps with 2000 atoms Performance: 5.665 ns/day, 4.237 hours/ns, 65.564 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.966 | 14.966 | 14.966 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045198 | 0.045198 | 0.045198 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20982 | 0.20982 | 0.20982 | 0.0 | 1.38 Other | | 0.03123 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229718 ave 229718 max 229718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229718 Ave neighs/atom = 114.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.392120086631, Press = 0.109913711980352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -9891.6448 -9891.6448 -9966.9667 -9966.9667 291.50356 291.50356 27816.04 27816.04 534.17128 534.17128 50000 -9888.188 -9888.188 -9964.6033 -9964.6033 295.73494 295.73494 27829.775 27829.775 -6.8263756 -6.8263756 Loop time of 15.0862 on 1 procs for 1000 steps with 2000 atoms Performance: 5.727 ns/day, 4.191 hours/ns, 66.286 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.688 | 14.688 | 14.688 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045342 | 0.045342 | 0.045342 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32107 | 0.32107 | 0.32107 | 0.0 | 2.13 Other | | 0.03145 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229830 ave 229830 max 229830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229830 Ave neighs/atom = 114.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.356161327395, Press = -1.08151115382653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -9888.188 -9888.188 -9964.6033 -9964.6033 295.73494 295.73494 27829.775 27829.775 -6.8263756 -6.8263756 51000 -9891.1773 -9891.1773 -9965.4631 -9965.4631 287.4936 287.4936 27847.465 27847.465 -675.50686 -675.50686 Loop time of 15.5668 on 1 procs for 1000 steps with 2000 atoms Performance: 5.550 ns/day, 4.324 hours/ns, 64.239 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.2 | 15.2 | 15.2 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045114 | 0.045114 | 0.045114 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27077 | 0.27077 | 0.27077 | 0.0 | 1.74 Other | | 0.05127 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229870 ave 229870 max 229870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229870 Ave neighs/atom = 114.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.290365964452, Press = -0.965853163114477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -9891.1773 -9891.1773 -9965.4631 -9965.4631 287.4936 287.4936 27847.465 27847.465 -675.50686 -675.50686 52000 -9889.9747 -9889.9747 -9966.3434 -9966.3434 295.555 295.555 27865.192 27865.192 -1471.4033 -1471.4033 Loop time of 16.2016 on 1 procs for 1000 steps with 2000 atoms Performance: 5.333 ns/day, 4.500 hours/ns, 61.722 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24023 | 0.24023 | 0.24023 | 0.0 | 1.48 Other | | 0.01137 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229750 ave 229750 max 229750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229750 Ave neighs/atom = 114.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.287594218444, Press = 1.17540017113243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -9889.9747 -9889.9747 -9966.3434 -9966.3434 295.555 295.555 27865.192 27865.192 -1471.4033 -1471.4033 53000 -9887.7929 -9887.7929 -9963.8356 -9963.8356 294.29332 294.29332 27826.204 27826.204 702.12578 702.12578 Loop time of 15.85 on 1 procs for 1000 steps with 2000 atoms Performance: 5.451 ns/day, 4.403 hours/ns, 63.091 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.503 | 15.503 | 15.503 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045656 | 0.045656 | 0.045656 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27029 | 0.27029 | 0.27029 | 0.0 | 1.71 Other | | 0.03143 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229460 ave 229460 max 229460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229460 Ave neighs/atom = 114.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 27830.5733130315 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0