# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.6462337777018545*${_u_distance} variable latticeconst_converted equal 6.6462337777018545*1 lattice fcc ${latticeconst_converted} lattice fcc 6.64623377770185 Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (66.4623 66.4623 66.4623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000571012 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 293580.252629225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 293580.252629225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 293580.252629225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.775 | 3.775 | 3.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 295.97367 295.97367 123.76467 123.76467 333.15 333.15 293580.25 293580.25 6037.9571 6037.9571 1000 451.06688 451.06688 289.48668 289.48668 312.58785 312.58785 403588.1 403588.1 543.0354 543.0354 Loop time of 7.27363 on 1 procs for 1000 steps with 4000 atoms Performance: 11.879 ns/day, 2.020 hours/ns, 137.483 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 | 6.5303 | 6.5303 | 6.5303 | 0.0 | 89.78 Neigh | 0.22833 | 0.22833 | 0.22833 | 0.0 | 3.14 Comm | 0.087723 | 0.087723 | 0.087723 | 0.0 | 1.21 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.39058 | 0.39058 | 0.39058 | 0.0 | 5.37 Other | | 0.03667 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3656 ave 3656 max 3656 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: 79184 ave 79184 max 79184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79184 Ave neighs/atom = 19.796 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 451.06688 451.06688 289.48668 289.48668 312.58785 312.58785 403588.1 403588.1 543.0354 543.0354 2000 391.33918 391.33918 218.76984 218.76984 333.84709 333.84709 499319.91 499319.91 428.35599 428.35599 Loop time of 6.32633 on 1 procs for 1000 steps with 4000 atoms Performance: 13.657 ns/day, 1.757 hours/ns, 158.070 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6152 | 5.6152 | 5.6152 | 0.0 | 88.76 Neigh | 0.20334 | 0.20334 | 0.20334 | 0.0 | 3.21 Comm | 0.085545 | 0.085545 | 0.085545 | 0.0 | 1.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36536 | 0.36536 | 0.36536 | 0.0 | 5.78 Other | | 0.05682 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3071 ave 3071 max 3071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67518 ave 67518 max 67518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67518 Ave neighs/atom = 16.8795 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.794 | 3.794 | 3.794 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 391.33918 391.33918 218.76984 218.76984 333.84709 333.84709 499319.91 499319.91 428.35599 428.35599 3000 347.07553 347.07553 177.52859 177.52859 328.00005 328.00005 599550.73 599550.73 275.88974 275.88974 Loop time of 5.99794 on 1 procs for 1000 steps with 4000 atoms Performance: 14.405 ns/day, 1.666 hours/ns, 166.724 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2162 | 5.2162 | 5.2162 | 0.0 | 86.97 Neigh | 0.15925 | 0.15925 | 0.15925 | 0.0 | 2.66 Comm | 0.042826 | 0.042826 | 0.042826 | 0.0 | 0.71 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52347 | 0.52347 | 0.52347 | 0.0 | 8.73 Other | | 0.05616 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2838 ave 2838 max 2838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56870 ave 56870 max 56870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56870 Ave neighs/atom = 14.2175 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.802 | 3.802 | 3.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 347.07553 347.07553 177.52859 177.52859 328.00005 328.00005 599550.73 599550.73 275.88974 275.88974 4000 321.58793 321.58793 148.60838 148.60838 334.64066 334.64066 711604.08 711604.08 211.23448 211.23448 Loop time of 4.75833 on 1 procs for 1000 steps with 4000 atoms Performance: 18.158 ns/day, 1.322 hours/ns, 210.158 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0612 | 4.0612 | 4.0612 | 0.0 | 85.35 Neigh | 0.20606 | 0.20606 | 0.20606 | 0.0 | 4.33 Comm | 0.061536 | 0.061536 | 0.061536 | 0.0 | 1.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4137 | 0.4137 | 0.4137 | 0.0 | 8.69 Other | | 0.01584 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 12.1035 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.81 | 3.81 | 3.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 321.58793 321.58793 148.60838 148.60838 334.64066 334.64066 711604.08 711604.08 211.23448 211.23448 5000 298.72168 298.72168 126.78305 126.78305 332.62693 332.62693 834322.84 834322.84 181.06728 181.06728 Loop time of 4.78226 on 1 procs for 1000 steps with 4000 atoms Performance: 18.067 ns/day, 1.328 hours/ns, 209.106 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9985 | 3.9985 | 3.9985 | 0.0 | 83.61 Neigh | 0.1717 | 0.1717 | 0.1717 | 0.0 | 3.59 Comm | 0.040904 | 0.040904 | 0.040904 | 0.0 | 0.86 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53516 | 0.53516 | 0.53516 | 0.0 | 11.19 Other | | 0.03596 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41852 ave 41852 max 41852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41852 Ave neighs/atom = 10.463 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.793282716569, Press = 184.079607590914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.818 | 3.818 | 3.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 298.72168 298.72168 126.78305 126.78305 332.62693 332.62693 834322.84 834322.84 181.06728 181.06728 6000 279.6594 279.6594 109.20061 109.20061 329.76408 329.76408 978369.86 978369.86 149.15892 149.15892 Loop time of 3.66474 on 1 procs for 1000 steps with 4000 atoms Performance: 23.576 ns/day, 1.018 hours/ns, 272.871 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1747 | 3.1747 | 3.1747 | 0.0 | 86.63 Neigh | 0.090956 | 0.090956 | 0.090956 | 0.0 | 2.48 Comm | 0.078633 | 0.078633 | 0.078633 | 0.0 | 2.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.30475 | 0.30475 | 0.30475 | 0.0 | 8.32 Other | | 0.01569 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36094 ave 36094 max 36094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36094 Ave neighs/atom = 9.0235 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.114805339, Press = 170.806677215584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.838 | 3.838 | 3.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 279.6594 279.6594 109.20061 109.20061 329.76408 329.76408 978369.86 978369.86 149.15892 149.15892 7000 266.40279 266.40279 95.082974 95.082974 331.4298 331.4298 1144171.2 1144171.2 138.52879 138.52879 Loop time of 3.64733 on 1 procs for 1000 steps with 4000 atoms Performance: 23.689 ns/day, 1.013 hours/ns, 274.173 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0162 | 3.0162 | 3.0162 | 0.0 | 82.70 Neigh | 0.12045 | 0.12045 | 0.12045 | 0.0 | 3.30 Comm | 0.078665 | 0.078665 | 0.078665 | 0.0 | 2.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3766 | 0.3766 | 0.3766 | 0.0 | 10.33 Other | | 0.05541 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2259 ave 2259 max 2259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31694 ave 31694 max 31694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31694 Ave neighs/atom = 7.9235 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.960683600991, Press = 156.902111731714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.848 | 3.848 | 3.848 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 266.40279 266.40279 95.082974 95.082974 331.4298 331.4298 1144171.2 1144171.2 138.52879 138.52879 8000 257.74483 257.74483 83.436476 83.436476 337.21134 337.21134 1343786.8 1343786.8 117.34065 117.34065 Loop time of 3.59828 on 1 procs for 1000 steps with 4000 atoms Performance: 24.011 ns/day, 1.000 hours/ns, 277.910 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9269 | 2.9269 | 2.9269 | 0.0 | 81.34 Neigh | 0.079628 | 0.079628 | 0.079628 | 0.0 | 2.21 Comm | 0.058003 | 0.058003 | 0.058003 | 0.0 | 1.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43789 | 0.43789 | 0.43789 | 0.0 | 12.17 Other | | 0.09583 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27334 ave 27334 max 27334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27334 Ave neighs/atom = 6.8335 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130465132768, Press = 147.398302464518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.86 | 3.86 | 3.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 257.74483 257.74483 83.436476 83.436476 337.21134 337.21134 1343786.8 1343786.8 117.34065 117.34065 9000 244.81835 244.81835 72.246275 72.246275 333.85239 333.85239 1568573.7 1568573.7 95.041633 95.041633 Loop time of 3.63157 on 1 procs for 1000 steps with 4000 atoms Performance: 23.791 ns/day, 1.009 hours/ns, 275.363 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9833 | 2.9833 | 2.9833 | 0.0 | 82.15 Neigh | 0.097869 | 0.097869 | 0.097869 | 0.0 | 2.69 Comm | 0.057426 | 0.057426 | 0.057426 | 0.0 | 1.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45763 | 0.45763 | 0.45763 | 0.0 | 12.60 Other | | 0.03527 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2022 ave 2022 max 2022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23618 ave 23618 max 23618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23618 Ave neighs/atom = 5.9045 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182874363354, Press = 136.553835828487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.885 | 3.885 | 3.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 244.81835 244.81835 72.246275 72.246275 333.85239 333.85239 1568573.7 1568573.7 95.041633 95.041633 10000 234.64482 234.64482 63.702639 63.702639 330.69924 330.69924 1834618.3 1834618.3 85.184325 85.184325 Loop time of 3.20725 on 1 procs for 1000 steps with 4000 atoms Performance: 26.939 ns/day, 0.891 hours/ns, 311.794 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5756 | 2.5756 | 2.5756 | 0.0 | 80.31 Neigh | 0.09223 | 0.09223 | 0.09223 | 0.0 | 2.88 Comm | 0.036364 | 0.036364 | 0.036364 | 0.0 | 1.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.45783 | 0.45783 | 0.45783 | 0.0 | 14.27 Other | | 0.04514 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1903 ave 1903 max 1903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20596 ave 20596 max 20596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20596 Ave neighs/atom = 5.149 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090243334937, Press = 127.529638939232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.898 | 3.898 | 3.898 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 234.64482 234.64482 63.702639 63.702639 330.69924 330.69924 1834618.3 1834618.3 85.184325 85.184325 11000 229.15925 229.15925 56.442077 56.442077 334.13308 334.13308 2145405.5 2145405.5 70.687996 70.687996 Loop time of 3.00986 on 1 procs for 1000 steps with 4000 atoms Performance: 28.706 ns/day, 0.836 hours/ns, 332.242 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3959 | 2.3959 | 2.3959 | 0.0 | 79.60 Neigh | 0.049324 | 0.049324 | 0.049324 | 0.0 | 1.64 Comm | 0.055464 | 0.055464 | 0.055464 | 0.0 | 1.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.49449 | 0.49449 | 0.49449 | 0.0 | 16.43 Other | | 0.0147 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1811 ave 1811 max 1811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 4.4785 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.103759815617, Press = 119.463214762134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.928 | 3.928 | 3.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 229.15925 229.15925 56.442077 56.442077 334.13308 334.13308 2145405.5 2145405.5 70.687996 70.687996 12000 217.77413 217.77413 49.035712 49.035712 326.4359 326.4359 2505809.6 2505809.6 59.94169 59.94169 Loop time of 2.47706 on 1 procs for 1000 steps with 4000 atoms Performance: 34.880 ns/day, 0.688 hours/ns, 403.705 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0034 | 2.0034 | 2.0034 | 0.0 | 80.88 Neigh | 0.13908 | 0.13908 | 0.13908 | 0.0 | 5.61 Comm | 0.064788 | 0.064788 | 0.064788 | 0.0 | 2.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25514 | 0.25514 | 0.25514 | 0.0 | 10.30 Other | | 0.01462 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 3.9235 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178598223355, Press = 111.94351146743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.961 | 3.961 | 3.961 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 217.77413 217.77413 49.035712 49.035712 326.4359 326.4359 2505809.6 2505809.6 59.94169 59.94169 13000 214.17772 214.17772 43.251496 43.251496 330.66838 330.66838 2923528.8 2923528.8 51.341902 51.341902 Loop time of 2.87838 on 1 procs for 1000 steps with 4000 atoms Performance: 30.017 ns/day, 0.800 hours/ns, 347.418 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3375 | 2.3375 | 2.3375 | 0.0 | 81.21 Neigh | 0.050883 | 0.050883 | 0.050883 | 0.0 | 1.77 Comm | 0.054708 | 0.054708 | 0.054708 | 0.0 | 1.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42022 | 0.42022 | 0.42022 | 0.0 | 14.60 Other | | 0.01505 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1562 ave 1562 max 1562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13638 ave 13638 max 13638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13638 Ave neighs/atom = 3.4095 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928004111738, Press = 105.11747102136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 214.17772 214.17772 43.251496 43.251496 330.66838 330.66838 2923528.8 2923528.8 51.341902 51.341902 14000 212.02882 212.02882 38.313214 38.313214 336.06462 336.06462 3418349.1 3418349.1 46.829836 46.829836 Loop time of 2.41214 on 1 procs for 1000 steps with 4000 atoms Performance: 35.819 ns/day, 0.670 hours/ns, 414.570 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.871 | 1.871 | 1.871 | 0.0 | 77.57 Neigh | 0.06811 | 0.06811 | 0.06811 | 0.0 | 2.82 Comm | 0.073594 | 0.073594 | 0.073594 | 0.0 | 3.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38469 | 0.38469 | 0.38469 | 0.0 | 15.95 Other | | 0.01469 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1495 ave 1495 max 1495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11992 ave 11992 max 11992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11992 Ave neighs/atom = 2.998 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090815287878, Press = 99.028851533365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.017 | 4.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 212.02882 212.02882 38.313214 38.313214 336.06462 336.06462 3418349.1 3418349.1 46.829836 46.829836 15000 208.84004 208.84004 33.613167 33.613167 338.98827 338.98827 4002012.5 4002012.5 42.277559 42.277559 Loop time of 2.17509 on 1 procs for 1000 steps with 4000 atoms Performance: 39.723 ns/day, 0.604 hours/ns, 459.751 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6936 | 1.6936 | 1.6936 | 0.0 | 77.86 Neigh | 0.049379 | 0.049379 | 0.049379 | 0.0 | 2.27 Comm | 0.013379 | 0.013379 | 0.013379 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36425 | 0.36425 | 0.36425 | 0.0 | 16.75 Other | | 0.05443 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1418 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10360 ave 10360 max 10360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10360 Ave neighs/atom = 2.59 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.046882864278, Press = 93.5299522003971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.06 | 4.06 | 4.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 208.84004 208.84004 33.613167 33.613167 338.98827 338.98827 4002012.5 4002012.5 42.277559 42.277559 16000 200.38127 200.38127 28.931068 28.931068 331.68204 331.68204 4689612 4689612 35.754249 35.754249 Loop time of 2.30884 on 1 procs for 1000 steps with 4000 atoms Performance: 37.421 ns/day, 0.641 hours/ns, 433.117 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7765 | 1.7765 | 1.7765 | 0.0 | 76.94 Neigh | 0.069961 | 0.069961 | 0.069961 | 0.0 | 3.03 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 0.54 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.37552 | 0.37552 | 0.37552 | 0.0 | 16.26 Other | | 0.07425 | | | 3.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1315 ave 1315 max 1315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9032 ave 9032 max 9032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9032 Ave neighs/atom = 2.258 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.024306491996, Press = 88.4988992756369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.106 | 4.106 | 4.106 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 200.38127 200.38127 28.931068 28.931068 331.68204 331.68204 4689612 4689612 35.754249 35.754249 17000 197.14416 197.14416 25.971046 25.971046 331.146 331.146 5497284.3 5497284.3 29.055121 29.055121 Loop time of 2.15981 on 1 procs for 1000 steps with 4000 atoms Performance: 40.004 ns/day, 0.600 hours/ns, 463.004 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 70.98 Neigh | 0.068444 | 0.068444 | 0.068444 | 0.0 | 3.17 Comm | 0.01205 | 0.01205 | 0.01205 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47232 | 0.47232 | 0.47232 | 0.0 | 21.87 Other | | 0.07394 | | | 3.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1267 ave 1267 max 1267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7812 ave 7812 max 7812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7812 Ave neighs/atom = 1.953 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.985375104559, Press = 83.8706783536168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.184 | 4.184 | 4.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 197.14416 197.14416 25.971046 25.971046 331.146 331.146 5497284.3 5497284.3 29.055121 29.055121 18000 194.05658 194.05658 22.465658 22.465658 331.95427 331.95427 6440319.3 6440319.3 25.68078 25.68078 Loop time of 2.12391 on 1 procs for 1000 steps with 4000 atoms Performance: 40.680 ns/day, 0.590 hours/ns, 470.829 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6268 | 1.6268 | 1.6268 | 0.0 | 76.59 Neigh | 0.05721 | 0.05721 | 0.05721 | 0.0 | 2.69 Comm | 0.011679 | 0.011679 | 0.011679 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37435 | 0.37435 | 0.37435 | 0.0 | 17.63 Other | | 0.05384 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1212 ave 1212 max 1212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6812 Ave neighs/atom = 1.703 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879333857759, Press = 79.5859283179116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 194.05658 194.05658 22.465658 22.465658 331.95427 331.95427 6440319.3 6440319.3 25.68078 25.68078 19000 192.92794 192.92794 20.321452 20.321452 333.91895 333.91895 7547530.9 7547530.9 22.265927 22.265927 Loop time of 1.98908 on 1 procs for 1000 steps with 4000 atoms Performance: 43.437 ns/day, 0.553 hours/ns, 502.745 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 75.55 Neigh | 0.08957 | 0.08957 | 0.08957 | 0.0 | 4.50 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37103 | 0.37103 | 0.37103 | 0.0 | 18.65 Other | | 0.01398 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5806 ave 5806 max 5806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5806 Ave neighs/atom = 1.4515 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782660949916, Press = 75.6320047253919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.303 | 4.303 | 4.303 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 192.92794 192.92794 20.321452 20.321452 333.91895 333.91895 7547530.9 7547530.9 22.265927 22.265927 20000 189.94237 189.94237 17.907829 17.907829 332.81248 332.81248 8836071.9 8836071.9 19.082285 19.082285 Loop time of 1.77464 on 1 procs for 1000 steps with 4000 atoms Performance: 48.686 ns/day, 0.493 hours/ns, 563.495 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2696 | 1.2696 | 1.2696 | 0.0 | 71.54 Neigh | 0.072395 | 0.072395 | 0.072395 | 0.0 | 4.08 Comm | 0.011441 | 0.011441 | 0.011441 | 0.0 | 0.64 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34702 | 0.34702 | 0.34702 | 0.0 | 19.55 Other | | 0.07413 | | | 4.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1114 ave 1114 max 1114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5116 ave 5116 max 5116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5116 Ave neighs/atom = 1.279 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80134811223, Press = 71.9670939903843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.405 | 4.405 | 4.405 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 189.94237 189.94237 17.907829 17.907829 332.81248 332.81248 8836071.9 8836071.9 19.082285 19.082285 21000 187.51125 187.51125 16.081882 16.081882 331.64174 331.64174 10366828 10366828 16.286638 16.286638 Loop time of 1.95793 on 1 procs for 1000 steps with 4000 atoms Performance: 44.128 ns/day, 0.544 hours/ns, 510.742 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4683 | 1.4683 | 1.4683 | 0.0 | 74.99 Neigh | 0.09078 | 0.09078 | 0.09078 | 0.0 | 4.64 Comm | 0.05103 | 0.05103 | 0.05103 | 0.0 | 2.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33447 | 0.33447 | 0.33447 | 0.0 | 17.08 Other | | 0.01336 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1049 ave 1049 max 1049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4516 ave 4516 max 4516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4516 Ave neighs/atom = 1.129 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824285116141, Press = 68.6020636979936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 187.51125 187.51125 16.081882 16.081882 331.64174 331.64174 10366828 10366828 16.286638 16.286638 22000 186.12641 186.12641 14.164251 14.164251 332.67246 332.67246 12144136 12144136 14.003792 14.003792 Loop time of 1.98163 on 1 procs for 1000 steps with 4000 atoms Performance: 43.601 ns/day, 0.550 hours/ns, 504.636 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 65.86 Neigh | 0.15632 | 0.15632 | 0.15632 | 0.0 | 7.89 Comm | 0.010732 | 0.010732 | 0.010732 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4357 | 0.4357 | 0.4357 | 0.0 | 21.99 Other | | 0.07381 | | | 3.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3972 ave 3972 max 3972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3972 Ave neighs/atom = 0.993 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829611538761, Press = 65.4686613994961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.644 | 4.644 | 4.644 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 186.12641 186.12641 14.164251 14.164251 332.67246 332.67246 12144136 12144136 14.003792 14.003792 23000 186.68429 186.68429 13.317793 13.317793 335.38925 335.38925 14207113 14207113 11.908266 11.908266 Loop time of 1.89002 on 1 procs for 1000 steps with 4000 atoms Performance: 45.714 ns/day, 0.525 hours/ns, 529.095 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3177 | 1.3177 | 1.3177 | 0.0 | 69.72 Neigh | 0.074863 | 0.074863 | 0.074863 | 0.0 | 3.96 Comm | 0.05033 | 0.05033 | 0.05033 | 0.0 | 2.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37379 | 0.37379 | 0.37379 | 0.0 | 19.78 Other | | 0.07331 | | | 3.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3578 ave 3578 max 3578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3578 Ave neighs/atom = 0.8945 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841910479328, Press = 62.5538495172604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.782 | 4.782 | 4.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 186.68429 186.68429 13.317793 13.317793 335.38925 335.38925 14207113 14207113 11.908266 11.908266 24000 187.54022 187.54022 11.897141 11.897141 339.79344 339.79344 16667712 16667712 10.610549 10.610549 Loop time of 1.78078 on 1 procs for 1000 steps with 4000 atoms Performance: 48.518 ns/day, 0.495 hours/ns, 561.552 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 66.46 Neigh | 0.056842 | 0.056842 | 0.056842 | 0.0 | 3.19 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47693 | 0.47693 | 0.47693 | 0.0 | 26.78 Other | | 0.05345 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 876 ave 876 max 876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3154 Ave neighs/atom = 0.7885 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877412226853, Press = 59.8650636891029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.934 | 4.934 | 4.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 187.54022 187.54022 11.897141 11.897141 339.79344 339.79344 16667712 16667712 10.610549 10.610549 25000 178.7102 178.7102 10.34973 10.34973 325.70475 325.70475 19475200 19475200 8.2843408 8.2843408 Loop time of 2.05997 on 1 procs for 1000 steps with 4000 atoms Performance: 41.942 ns/day, 0.572 hours/ns, 485.443 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4569 | 1.4569 | 1.4569 | 0.0 | 70.72 Neigh | 0.056943 | 0.056943 | 0.056943 | 0.0 | 2.76 Comm | 0.0097287 | 0.0097287 | 0.0097287 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50288 | 0.50288 | 0.50288 | 0.0 | 24.41 Other | | 0.03347 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 828 ave 828 max 828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2708 Ave neighs/atom = 0.677 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.874007735745, Press = 57.346831902289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.1 | 5.1 | 5.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 178.7102 178.7102 10.34973 10.34973 325.70475 325.70475 19475200 19475200 8.2843408 8.2843408 26000 181.2151 181.2151 8.8981255 8.8981255 333.35886 333.35886 22794996 22794996 7.5357114 7.5357114 Loop time of 1.65164 on 1 procs for 1000 steps with 4000 atoms Performance: 52.312 ns/day, 0.459 hours/ns, 605.460 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97405 | 0.97405 | 0.97405 | 0.0 | 58.97 Neigh | 0.071051 | 0.071051 | 0.071051 | 0.0 | 4.30 Comm | 0.0092146 | 0.0092146 | 0.0092146 | 0.0 | 0.56 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.58421 | 0.58421 | 0.58421 | 0.0 | 35.37 Other | | 0.01309 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2328 Ave neighs/atom = 0.582 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.773721588283, Press = 55.0122839965474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.344 | 5.344 | 5.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 181.2151 181.2151 8.8981255 8.8981255 333.35886 333.35886 22794996 22794996 7.5357114 7.5357114 27000 181.06487 181.06487 8.5244968 8.5244968 333.79105 333.79105 26670391 26670391 6.502341 6.502341 Loop time of 1.62023 on 1 procs for 1000 steps with 4000 atoms Performance: 53.326 ns/day, 0.450 hours/ns, 617.198 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 74.21 Neigh | 0.063892 | 0.063892 | 0.063892 | 0.0 | 3.94 Comm | 0.0089087 | 0.0089087 | 0.0089087 | 0.0 | 0.55 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33115 | 0.33115 | 0.33115 | 0.0 | 20.44 Other | | 0.01391 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 725 ave 725 max 725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2102 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2102 Ave neighs/atom = 0.5255 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748474504002, Press = 52.8352193553408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 181.06487 181.06487 8.5244968 8.5244968 333.79105 333.79105 26670391 26670391 6.502341 6.502341 28000 178.4392 178.4392 7.1836742 7.1836742 331.30544 331.30544 31286233 31286233 5.5281203 5.5281203 Loop time of 1.71662 on 1 procs for 1000 steps with 4000 atoms Performance: 50.331 ns/day, 0.477 hours/ns, 582.538 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 61.19 Neigh | 0.12806 | 0.12806 | 0.12806 | 0.0 | 7.46 Comm | 0.0088489 | 0.0088489 | 0.0088489 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51626 | 0.51626 | 0.51626 | 0.0 | 30.07 Other | | 0.0131 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1928 ave 1928 max 1928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1928 Ave neighs/atom = 0.482 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774368014979, Press = 50.8108050366629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 178.4392 178.4392 7.1836742 7.1836742 331.30544 331.30544 31286233 31286233 5.5281203 5.5281203 29000 177.99748 177.99748 6.2198058 6.2198058 332.31556 332.31556 36637505 36637505 4.7253644 4.7253644 Loop time of 1.89293 on 1 procs for 1000 steps with 4000 atoms Performance: 45.644 ns/day, 0.526 hours/ns, 528.281 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 66.90 Neigh | 0.1916 | 0.1916 | 0.1916 | 0.0 | 10.12 Comm | 0.0085592 | 0.0085592 | 0.0085592 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39281 | 0.39281 | 0.39281 | 0.0 | 20.75 Other | | 0.03354 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 665 ave 665 max 665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1654 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1654 Ave neighs/atom = 0.4135 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799061538105, Press = 48.915109759241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 177.99748 177.99748 6.2198058 6.2198058 332.31556 332.31556 36637505 36637505 4.7253644 4.7253644 30000 179.46165 179.46165 5.4972172 5.4972172 336.546 336.546 42971240 42971240 4.1485246 4.1485246 Loop time of 1.94634 on 1 procs for 1000 steps with 4000 atoms Performance: 44.391 ns/day, 0.541 hours/ns, 513.786 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.41 | 1.41 | 1.41 | 0.0 | 72.44 Neigh | 0.077289 | 0.077289 | 0.077289 | 0.0 | 3.97 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 1.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41744 | 0.41744 | 0.41744 | 0.0 | 21.45 Other | | 0.01291 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 634 ave 634 max 634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1404 ave 1404 max 1404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404 Ave neighs/atom = 0.351 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814187709501, Press = 47.1438715657468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.609 | 6.609 | 6.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 179.46165 179.46165 5.4972172 5.4972172 336.546 336.546 42971240 42971240 4.1485246 4.1485246 31000 172.69831 172.69831 5.0583673 5.0583673 324.31084 324.31084 50342458 50342458 3.3556859 3.3556859 Loop time of 1.7155 on 1 procs for 1000 steps with 4000 atoms Performance: 50.364 ns/day, 0.477 hours/ns, 582.921 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0334 | 1.0334 | 1.0334 | 0.0 | 60.24 Neigh | 0.20509 | 0.20509 | 0.20509 | 0.0 | 11.96 Comm | 0.048732 | 0.048732 | 0.048732 | 0.0 | 2.84 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.41579 | 0.41579 | 0.41579 | 0.0 | 24.24 Other | | 0.01246 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1198 Ave neighs/atom = 0.2995 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79867090367, Press = 45.4820880493637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.11 | 7.11 | 7.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 172.69831 172.69831 5.0583673 5.0583673 324.31084 324.31084 50342458 50342458 3.3556859 3.3556859 32000 172.5606 172.5606 4.1842687 4.1842687 325.73543 325.73543 58981797 58981797 2.9521306 2.9521306 Loop time of 1.66469 on 1 procs for 1000 steps with 4000 atoms Performance: 51.902 ns/day, 0.462 hours/ns, 600.712 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92612 | 0.92612 | 0.92612 | 0.0 | 55.63 Neigh | 0.20131 | 0.20131 | 0.20131 | 0.0 | 12.09 Comm | 0.028294 | 0.028294 | 0.028294 | 0.0 | 1.70 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.49634 | 0.49634 | 0.49634 | 0.0 | 29.82 Other | | 0.0126 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1086 ave 1086 max 1086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1086 Ave neighs/atom = 0.2715 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.759542501219, Press = 43.9233010967629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.549 | 7.549 | 7.549 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.5606 172.5606 4.1842687 4.1842687 325.73543 325.73543 58981797 58981797 2.9521306 2.9521306 33000 176.38917 176.38917 3.8867172 3.8867172 333.71768 333.71768 69060135 69060135 2.5686535 2.5686535 Loop time of 1.84078 on 1 procs for 1000 steps with 4000 atoms Performance: 46.937 ns/day, 0.511 hours/ns, 543.249 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1235 | 1.1235 | 1.1235 | 0.0 | 61.04 Neigh | 0.23752 | 0.23752 | 0.23752 | 0.0 | 12.90 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 1.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41999 | 0.41999 | 0.41999 | 0.0 | 22.82 Other | | 0.03194 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 527 ave 527 max 527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964 Ave neighs/atom = 0.241 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.733274089899, Press = 42.4584775322828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.278 | 8.278 | 8.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 176.38917 176.38917 3.8867172 3.8867172 333.71768 333.71768 69060135 69060135 2.5686535 2.5686535 34000 176.69834 176.69834 3.5057496 3.5057496 335.05282 335.05282 80932044 80932044 2.2271587 2.2271587 Loop time of 1.86688 on 1 procs for 1000 steps with 4000 atoms Performance: 46.280 ns/day, 0.519 hours/ns, 535.652 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 54.68 Neigh | 0.31305 | 0.31305 | 0.31305 | 0.0 | 16.77 Comm | 0.0078881 | 0.0078881 | 0.0078881 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.51335 | 0.51335 | 0.51335 | 0.0 | 27.50 Other | | 0.01178 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 493 ave 493 max 493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 860 ave 860 max 860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860 Ave neighs/atom = 0.215 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.738857706012, Press = 41.0812899728157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.952 | 8.952 | 8.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 176.69834 176.69834 3.5057496 3.5057496 335.05282 335.05282 80932044 80932044 2.2271587 2.2271587 35000 177.67446 177.67446 3.1331865 3.1331865 337.66193 337.66193 94854931 94854931 1.9229442 1.9229442 Loop time of 1.70172 on 1 procs for 1000 steps with 4000 atoms Performance: 50.772 ns/day, 0.473 hours/ns, 587.641 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9984 | 0.9984 | 0.9984 | 0.0 | 58.67 Neigh | 0.24255 | 0.24255 | 0.24255 | 0.0 | 14.25 Comm | 0.045299 | 0.045299 | 0.045299 | 0.0 | 2.66 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37383 | 0.37383 | 0.37383 | 0.0 | 21.97 Other | | 0.04161 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 469 ave 469 max 469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 744 ave 744 max 744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744 Ave neighs/atom = 0.186 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.781973883298, Press = 39.7843827092426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.844 | 9.844 | 9.844 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 177.67446 177.67446 3.1331865 3.1331865 337.66193 337.66193 94854931 94854931 1.9229442 1.9229442 36000 173.97267 173.97267 2.7474123 2.7474123 331.24687 331.24687 1.1106714e+08 1.1106714e+08 1.583784 1.583784 Loop time of 1.82056 on 1 procs for 1000 steps with 4000 atoms Performance: 47.458 ns/day, 0.506 hours/ns, 549.282 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 57.23 Neigh | 0.35137 | 0.35137 | 0.35137 | 0.0 | 19.30 Comm | 0.0075552 | 0.0075552 | 0.0075552 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40811 | 0.40811 | 0.40811 | 0.0 | 22.42 Other | | 0.01156 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 439 ave 439 max 439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656 Ave neighs/atom = 0.164 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798911118466, Press = 38.5608628050915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 173.97267 173.97267 2.7474123 2.7474123 331.24687 331.24687 1.1106714e+08 1.1106714e+08 1.583784 1.583784 37000 175.89297 175.89297 2.6732189 2.6732189 335.10536 335.10536 1.2995557e+08 1.2995557e+08 1.387558 1.387558 Loop time of 1.45904 on 1 procs for 1000 steps with 4000 atoms Performance: 59.217 ns/day, 0.405 hours/ns, 685.382 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87184 | 0.87184 | 0.87184 | 0.0 | 59.75 Neigh | 0.25485 | 0.25485 | 0.25485 | 0.0 | 17.47 Comm | 0.027582 | 0.027582 | 0.027582 | 0.0 | 1.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29329 | 0.29329 | 0.29329 | 0.0 | 20.10 Other | | 0.01145 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 411 ave 411 max 411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570 ave 570 max 570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570 Ave neighs/atom = 0.1425 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764746115484, Press = 37.405592171643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 175.89297 175.89297 2.6732189 2.6732189 335.10536 335.10536 1.2995557e+08 1.2995557e+08 1.387558 1.387558 38000 172.82882 172.82882 2.338132 2.338132 329.82579 329.82579 1.5215204e+08 1.5215204e+08 1.1604641 1.1604641 Loop time of 1.80872 on 1 procs for 1000 steps with 4000 atoms Performance: 47.769 ns/day, 0.502 hours/ns, 552.877 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.827 | 0.827 | 0.827 | 0.0 | 45.72 Neigh | 0.50473 | 0.50473 | 0.50473 | 0.0 | 27.91 Comm | 0.007689 | 0.007689 | 0.007689 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44442 | 0.44442 | 0.44442 | 0.0 | 24.57 Other | | 0.02484 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510 ave 510 max 510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510 Ave neighs/atom = 0.1275 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.773809692119, Press = 36.3139425850351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.54 | 13.54 | 13.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 172.82882 172.82882 2.338132 2.338132 329.82579 329.82579 1.5215204e+08 1.5215204e+08 1.1604641 1.1604641 39000 172.97279 172.97279 1.9788526 1.9788526 330.79936 330.79936 1.7818503e+08 1.7818503e+08 1.0091113 1.0091113 Loop time of 1.84532 on 1 procs for 1000 steps with 4000 atoms Performance: 46.821 ns/day, 0.513 hours/ns, 541.910 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85686 | 0.85686 | 0.85686 | 0.0 | 46.43 Neigh | 0.4918 | 0.4918 | 0.4918 | 0.0 | 26.65 Comm | 0.047764 | 0.047764 | 0.047764 | 0.0 | 2.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41726 | 0.41726 | 0.41726 | 0.0 | 22.61 Other | | 0.03161 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 375 ave 375 max 375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434 Ave neighs/atom = 0.1085 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792264115698, Press = 35.2810899275661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.89 | 14.89 | 14.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 172.97279 172.97279 1.9788526 1.9788526 330.79936 330.79936 1.7818503e+08 1.7818503e+08 1.0091113 1.0091113 40000 178.56355 178.56355 1.6445044 1.6445044 342.26189 342.26189 2.0855105e+08 2.0855105e+08 0.88606523 0.88606523 Loop time of 1.86372 on 1 procs for 1000 steps with 4000 atoms Performance: 46.359 ns/day, 0.518 hours/ns, 536.560 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89565 | 0.89565 | 0.89565 | 0.0 | 48.06 Neigh | 0.51293 | 0.51293 | 0.51293 | 0.0 | 27.52 Comm | 0.0075009 | 0.0075009 | 0.0075009 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39608 | 0.39608 | 0.39608 | 0.0 | 21.25 Other | | 0.05153 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 358 ave 358 max 358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380 Ave neighs/atom = 0.095 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79698046089, Press = 34.302501178396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.61 | 16.61 | 16.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 178.56355 178.56355 1.6445044 1.6445044 342.26189 342.26189 2.0855105e+08 2.0855105e+08 0.88606523 0.88606523 41000 171.57295 171.57295 1.5514827 1.5514827 328.91805 328.91805 2.4427827e+08 2.4427827e+08 0.7328606 0.7328606 Loop time of 2.12878 on 1 procs for 1000 steps with 4000 atoms Performance: 40.587 ns/day, 0.591 hours/ns, 469.752 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85516 | 0.85516 | 0.85516 | 0.0 | 40.17 Neigh | 0.72346 | 0.72346 | 0.72346 | 0.0 | 33.98 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 1.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4721 | 0.4721 | 0.4721 | 0.0 | 22.18 Other | | 0.05073 | | | 2.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 343 ave 343 max 343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346 ave 346 max 346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346 Ave neighs/atom = 0.0865 Neighbor list builds = 55 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827296009877, Press = 33.3745519121919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 171.57295 171.57295 1.5514827 1.5514827 328.91805 328.91805 2.4427827e+08 2.4427827e+08 0.7328606 0.7328606 42000 173.57449 173.57449 1.2916164 1.2916164 333.29291 333.29291 2.8589858e+08 2.8589858e+08 0.63564643 0.63564643 Loop time of 1.98606 on 1 procs for 1000 steps with 4000 atoms Performance: 43.503 ns/day, 0.552 hours/ns, 503.509 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80516 | 0.80516 | 0.80516 | 0.0 | 40.54 Neigh | 0.78904 | 0.78904 | 0.78904 | 0.0 | 39.73 Comm | 0.027545 | 0.027545 | 0.027545 | 0.0 | 1.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35333 | 0.35333 | 0.35333 | 0.0 | 17.79 Other | | 0.01096 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 329 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310 Ave neighs/atom = 0.0775 Neighbor list builds = 58 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.790218034105, Press = 32.4934365979456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.18 | 21.18 | 21.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 173.57449 173.57449 1.2916164 1.2916164 333.29291 333.29291 2.8589858e+08 2.8589858e+08 0.63564643 0.63564643 43000 173.24976 173.24976 1.162257 1.162257 332.91494 332.91494 3.3476472e+08 3.3476472e+08 0.54140569 0.54140569 Loop time of 2.20302 on 1 procs for 1000 steps with 4000 atoms Performance: 39.219 ns/day, 0.612 hours/ns, 453.922 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91117 | 0.91117 | 0.91117 | 0.0 | 41.36 Neigh | 0.84768 | 0.84768 | 0.84768 | 0.0 | 38.48 Comm | 0.0075192 | 0.0075192 | 0.0075192 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40608 | 0.40608 | 0.40608 | 0.0 | 18.43 Other | | 0.03054 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254 ave 254 max 254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254 Ave neighs/atom = 0.0635 Neighbor list builds = 61 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 334764724.285886 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:01:53