# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8822117894887933*${_u_distance} variable latticeconst_converted equal 2.8822117894887933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88221178948879 Lattice spacing in x,y,z = 2.88221 2.88221 2.88221 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8221 28.8221 28.8221) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00022006 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23942.9506780177 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*1*${_u_distance}) variable V0_metal equal 23942.9506780177/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23942.9506780177*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23942.9506780177 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8136.1182 -8136.1182 -8206.6977 -8206.6977 273.15 273.15 23942.951 23942.951 3148.6329 3148.6329 1000 -8134.2057 -8134.2057 -8206.877 -8206.877 281.24539 281.24539 22913.527 22913.527 2943.3809 2943.3809 Loop time of 7.66997 on 1 procs for 1000 steps with 2000 atoms Performance: 11.265 ns/day, 2.131 hours/ns, 130.379 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4341 | 7.4341 | 7.4341 | 0.0 | 96.93 Neigh | 0.025664 | 0.025664 | 0.025664 | 0.0 | 0.33 Comm | 0.049098 | 0.049098 | 0.049098 | 0.0 | 0.64 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.69 Other | | 0.0315 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274758 ave 274758 max 274758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274758 Ave neighs/atom = 137.379 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8134.2057 -8134.2057 -8206.877 -8206.877 281.24539 281.24539 22913.527 22913.527 2943.3809 2943.3809 2000 -8164.6557 -8164.6557 -8235.9275 -8235.9275 275.82931 275.82931 22786.911 22786.911 -312.28385 -312.28385 Loop time of 7.52423 on 1 procs for 1000 steps with 2000 atoms Performance: 11.483 ns/day, 2.090 hours/ns, 132.904 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3275 | 7.3275 | 7.3275 | 0.0 | 97.38 Neigh | 0.048058 | 0.048058 | 0.048058 | 0.0 | 0.64 Comm | 0.039355 | 0.039355 | 0.039355 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.07813 | 0.07813 | 0.07813 | 0.0 | 1.04 Other | | 0.03119 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276232 ave 276232 max 276232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276232 Ave neighs/atom = 138.116 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8164.6557 -8164.6557 -8235.9275 -8235.9275 275.82931 275.82931 22786.911 22786.911 -312.28385 -312.28385 3000 -8170.7142 -8170.7142 -8240.4453 -8240.4453 269.86666 269.86666 22761.019 22761.019 -581.47946 -581.47946 Loop time of 6.40283 on 1 procs for 1000 steps with 2000 atoms Performance: 13.494 ns/day, 1.779 hours/ns, 156.181 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2753 | 6.2753 | 6.2753 | 0.0 | 98.01 Neigh | 0.0063941 | 0.0063941 | 0.0063941 | 0.0 | 0.10 Comm | 0.029734 | 0.029734 | 0.029734 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.079855 | 0.079855 | 0.079855 | 0.0 | 1.25 Other | | 0.01155 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275008 ave 275008 max 275008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275008 Ave neighs/atom = 137.504 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8170.7142 -8170.7142 -8240.4453 -8240.4453 269.86666 269.86666 22761.019 22761.019 -581.47946 -581.47946 4000 -8165.4311 -8165.4311 -8237.6582 -8237.6582 279.52631 279.52631 22739.151 22739.151 505.83191 505.83191 Loop time of 6.26104 on 1 procs for 1000 steps with 2000 atoms Performance: 13.800 ns/day, 1.739 hours/ns, 159.718 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1003 | 6.1003 | 6.1003 | 0.0 | 97.43 Neigh | 0.0093758 | 0.0093758 | 0.0093758 | 0.0 | 0.15 Comm | 0.029005 | 0.029005 | 0.029005 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1111 | 0.1111 | 0.1111 | 0.0 | 1.77 Other | | 0.01118 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275902 ave 275902 max 275902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275902 Ave neighs/atom = 137.951 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8165.4311 -8165.4311 -8237.6582 -8237.6582 279.52631 279.52631 22739.151 22739.151 505.83191 505.83191 5000 -8168.7112 -8168.7112 -8237.6487 -8237.6487 266.79521 266.79521 22720.36 22720.36 1422.467 1422.467 Loop time of 6.48103 on 1 procs for 1000 steps with 2000 atoms Performance: 13.331 ns/day, 1.800 hours/ns, 154.297 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3195 | 6.3195 | 6.3195 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029582 | 0.029582 | 0.029582 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12024 | 0.12024 | 0.12024 | 0.0 | 1.86 Other | | 0.01169 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275976 ave 275976 max 275976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275976 Ave neighs/atom = 137.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.379762623822, Press = 496.173318014531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8168.7112 -8168.7112 -8237.6487 -8237.6487 266.79521 266.79521 22720.36 22720.36 1422.467 1422.467 6000 -8163.4399 -8163.4399 -8236.0033 -8236.0033 280.82801 280.82801 22702.187 22702.187 1539.7498 1539.7498 Loop time of 7.87302 on 1 procs for 1000 steps with 2000 atoms Performance: 10.974 ns/day, 2.187 hours/ns, 127.016 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6907 | 7.6907 | 7.6907 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089174 | 0.089174 | 0.089174 | 0.0 | 1.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08165 | 0.08165 | 0.08165 | 0.0 | 1.04 Other | | 0.01143 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4842 ave 4842 max 4842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276098 ave 276098 max 276098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276098 Ave neighs/atom = 138.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.154804821259, Press = 50.6925949855984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8163.4399 -8163.4399 -8236.0033 -8236.0033 280.82801 280.82801 22702.187 22702.187 1539.7498 1539.7498 7000 -8168.8435 -8168.8435 -8240.2851 -8240.2851 276.48633 276.48633 22681.288 22681.288 3396.6649 3396.6649 Loop time of 10.561 on 1 procs for 1000 steps with 2000 atoms Performance: 8.181 ns/day, 2.934 hours/ns, 94.688 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048333 | 0.048333 | 0.048333 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 1.52 Other | | 0.01112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4842 ave 4842 max 4842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276114 ave 276114 max 276114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276114 Ave neighs/atom = 138.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.615416621929, Press = -4.81387085851024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8168.8435 -8168.8435 -8240.2851 -8240.2851 276.48633 276.48633 22681.288 22681.288 3396.6649 3396.6649 8000 -8167.7742 -8167.7742 -8238.7324 -8238.7324 274.61531 274.61531 22696.634 22696.634 2780.5327 2780.5327 Loop time of 10.4028 on 1 procs for 1000 steps with 2000 atoms Performance: 8.305 ns/day, 2.890 hours/ns, 96.128 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.101 | 10.101 | 10.101 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 1.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18161 | 0.18161 | 0.18161 | 0.0 | 1.75 Other | | 0.01125 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276412 ave 276412 max 276412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276412 Ave neighs/atom = 138.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.048763001393, Press = 3.19850132113188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8167.7742 -8167.7742 -8238.7324 -8238.7324 274.61531 274.61531 22696.634 22696.634 2780.5327 2780.5327 9000 -8167.161 -8167.161 -8237.286 -8237.286 271.39116 271.39116 22713.457 22713.457 1670.8777 1670.8777 Loop time of 10.1044 on 1 procs for 1000 steps with 2000 atoms Performance: 8.551 ns/day, 2.807 hours/ns, 98.966 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8823 | 9.8823 | 9.8823 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048747 | 0.048747 | 0.048747 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 1.60 Other | | 0.01185 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276128 ave 276128 max 276128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276128 Ave neighs/atom = 138.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.263762470169, Press = 11.1882365881694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8167.161 -8167.161 -8237.286 -8237.286 271.39116 271.39116 22713.457 22713.457 1670.8777 1670.8777 10000 -8169.2335 -8169.2335 -8240.4296 -8240.4296 275.53634 275.53634 22712.127 22712.127 1261.4829 1261.4829 Loop time of 9.27312 on 1 procs for 1000 steps with 2000 atoms Performance: 9.317 ns/day, 2.576 hours/ns, 107.839 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0947 | 9.0947 | 9.0947 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064226 | 0.064226 | 0.064226 | 0.0 | 0.69 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10254 | 0.10254 | 0.10254 | 0.0 | 1.11 Other | | 0.01159 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276036 ave 276036 max 276036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276036 Ave neighs/atom = 138.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.98726747693, Press = 9.5632670066094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8169.2335 -8169.2335 -8240.4296 -8240.4296 275.53634 275.53634 22712.127 22712.127 1261.4829 1261.4829 11000 -8168.1644 -8168.1644 -8239.3168 -8239.3168 275.36716 275.36716 22757.987 22757.987 -1521.0602 -1521.0602 Loop time of 8.43011 on 1 procs for 1000 steps with 2000 atoms Performance: 10.249 ns/day, 2.342 hours/ns, 118.622 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2039 | 8.2039 | 8.2039 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048999 | 0.048999 | 0.048999 | 0.0 | 0.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 1.96 Other | | 0.01155 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4863 ave 4863 max 4863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275826 ave 275826 max 275826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275826 Ave neighs/atom = 137.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.931365083374, Press = 11.8916156985944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8168.1644 -8168.1644 -8239.3168 -8239.3168 275.36716 275.36716 22757.987 22757.987 -1521.0602 -1521.0602 12000 -8164.5229 -8164.5229 -8237.4747 -8237.4747 282.33098 282.33098 22738.962 22738.962 139.9344 139.9344 Loop time of 8.14575 on 1 procs for 1000 steps with 2000 atoms Performance: 10.607 ns/day, 2.263 hours/ns, 122.763 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9758 | 7.9758 | 7.9758 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048221 | 0.048221 | 0.048221 | 0.0 | 0.59 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11057 | 0.11057 | 0.11057 | 0.0 | 1.36 Other | | 0.01108 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275794 ave 275794 max 275794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275794 Ave neighs/atom = 137.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.161693067694, Press = 9.00964687393084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8164.5229 -8164.5229 -8237.4747 -8237.4747 282.33098 282.33098 22738.962 22738.962 139.9344 139.9344 13000 -8168.3145 -8168.3145 -8239.6594 -8239.6594 276.11204 276.11204 22728.675 22728.675 116.6585 116.6585 Loop time of 7.52819 on 1 procs for 1000 steps with 2000 atoms Performance: 11.477 ns/day, 2.091 hours/ns, 132.834 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2964 | 7.2964 | 7.2964 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 1.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10071 | 0.10071 | 0.10071 | 0.0 | 1.34 Other | | 0.01204 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4863 ave 4863 max 4863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275702 ave 275702 max 275702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275702 Ave neighs/atom = 137.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271864286588, Press = 11.2785246960163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8168.3145 -8168.3145 -8239.6594 -8239.6594 276.11204 276.11204 22728.675 22728.675 116.6585 116.6585 14000 -8169.743 -8169.743 -8238.9968 -8238.9968 268.01957 268.01957 22758.206 22758.206 -1659.6942 -1659.6942 Loop time of 8.93702 on 1 procs for 1000 steps with 2000 atoms Performance: 9.668 ns/day, 2.483 hours/ns, 111.894 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7924 | 8.7924 | 8.7924 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029428 | 0.029428 | 0.029428 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10349 | 0.10349 | 0.10349 | 0.0 | 1.16 Other | | 0.01166 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275856 ave 275856 max 275856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275856 Ave neighs/atom = 137.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.340924269099, Press = 5.08857737089542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8169.743 -8169.743 -8238.9968 -8238.9968 268.01957 268.01957 22758.206 22758.206 -1659.6942 -1659.6942 15000 -8170.6602 -8170.6602 -8240.5134 -8240.5134 270.33911 270.33911 22740.991 22740.991 -1155.9666 -1155.9666 Loop time of 9.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 9.070 ns/day, 2.646 hours/ns, 104.979 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2661 | 9.2661 | 9.2661 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029118 | 0.029118 | 0.029118 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19874 | 0.19874 | 0.19874 | 0.0 | 2.09 Other | | 0.03173 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275946 ave 275946 max 275946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275946 Ave neighs/atom = 137.973 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.26245273425, Press = 3.68154754214328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8170.6602 -8170.6602 -8240.5134 -8240.5134 270.33911 270.33911 22740.991 22740.991 -1155.9666 -1155.9666 16000 -8167.7411 -8167.7411 -8237.9962 -8237.9962 271.89466 271.89466 22748.071 22748.071 -1545.8642 -1545.8642 Loop time of 7.62475 on 1 procs for 1000 steps with 2000 atoms Performance: 11.332 ns/day, 2.118 hours/ns, 131.152 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4454 | 7.4454 | 7.4454 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14026 | 0.14026 | 0.14026 | 0.0 | 1.84 Other | | 0.01105 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275696 ave 275696 max 275696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275696 Ave neighs/atom = 137.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.020282079541, Press = 3.18381704526611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8167.7411 -8167.7411 -8237.9962 -8237.9962 271.89466 271.89466 22748.071 22748.071 -1545.8642 -1545.8642 17000 -8170.8015 -8170.8015 -8240.58 -8240.58 270.04974 270.04974 22749.89 22749.89 -1477.7411 -1477.7411 Loop time of 10.2344 on 1 procs for 1000 steps with 2000 atoms Performance: 8.442 ns/day, 2.843 hours/ns, 97.709 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9706 | 9.9706 | 9.9706 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049356 | 0.049356 | 0.049356 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18279 | 0.18279 | 0.18279 | 0.0 | 1.79 Other | | 0.03166 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4856 ave 4856 max 4856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275678 ave 275678 max 275678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275678 Ave neighs/atom = 137.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886265057916, Press = 1.12911384304912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8170.8015 -8170.8015 -8240.58 -8240.58 270.04974 270.04974 22749.89 22749.89 -1477.7411 -1477.7411 18000 -8163.4522 -8163.4522 -8236.2805 -8236.2805 281.85323 281.85323 22712.465 22712.465 1863.4062 1863.4062 Loop time of 9.43371 on 1 procs for 1000 steps with 2000 atoms Performance: 9.159 ns/day, 2.620 hours/ns, 106.003 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2697 | 9.2697 | 9.2697 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029056 | 0.029056 | 0.029056 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12336 | 0.12336 | 0.12336 | 0.0 | 1.31 Other | | 0.01156 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275434 ave 275434 max 275434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275434 Ave neighs/atom = 137.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.968713463534, Press = 3.31324796313148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8163.4522 -8163.4522 -8236.2805 -8236.2805 281.85323 281.85323 22712.465 22712.465 1863.4062 1863.4062 19000 -8170.0761 -8170.0761 -8239.575 -8239.575 268.96787 268.96787 22696.05 22696.05 2060.3609 2060.3609 Loop time of 9.23763 on 1 procs for 1000 steps with 2000 atoms Performance: 9.353 ns/day, 2.566 hours/ns, 108.253 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0508 | 9.0508 | 9.0508 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049152 | 0.049152 | 0.049152 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12605 | 0.12605 | 0.12605 | 0.0 | 1.36 Other | | 0.01164 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276112 ave 276112 max 276112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276112 Ave neighs/atom = 138.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.085936311717, Press = -1.03127010101192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8170.0761 -8170.0761 -8239.575 -8239.575 268.96787 268.96787 22696.05 22696.05 2060.3609 2060.3609 20000 -8166.2795 -8166.2795 -8237.8546 -8237.8546 277.00309 277.00309 22735.684 22735.684 98.641485 98.641485 Loop time of 8.76885 on 1 procs for 1000 steps with 2000 atoms Performance: 9.853 ns/day, 2.436 hours/ns, 114.040 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6081 | 8.6081 | 8.6081 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048394 | 0.048394 | 0.048394 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10121 | 0.10121 | 0.10121 | 0.0 | 1.15 Other | | 0.01117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276122 ave 276122 max 276122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276122 Ave neighs/atom = 138.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.095882045263, Press = 5.299187904048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8166.2795 -8166.2795 -8237.8546 -8237.8546 277.00309 277.00309 22735.684 22735.684 98.641485 98.641485 21000 -8169.8651 -8169.8651 -8239.7892 -8239.7892 270.61357 270.61357 22703.413 22703.413 1414.2762 1414.2762 Loop time of 8.59112 on 1 procs for 1000 steps with 2000 atoms Performance: 10.057 ns/day, 2.386 hours/ns, 116.399 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3785 | 8.3785 | 8.3785 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098771 | 0.098771 | 0.098771 | 0.0 | 1.15 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10212 | 0.10212 | 0.10212 | 0.0 | 1.19 Other | | 0.01167 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276052 ave 276052 max 276052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276052 Ave neighs/atom = 138.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.140820073458, Press = 3.60986062558068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8169.8651 -8169.8651 -8239.7892 -8239.7892 270.61357 270.61357 22703.413 22703.413 1414.2762 1414.2762 22000 -8166.2372 -8166.2372 -8239.1862 -8239.1862 282.32041 282.32041 22736.321 22736.321 181.05622 181.05622 Loop time of 9.75812 on 1 procs for 1000 steps with 2000 atoms Performance: 8.854 ns/day, 2.711 hours/ns, 102.479 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4532 | 9.4532 | 9.4532 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089604 | 0.089604 | 0.089604 | 0.0 | 0.92 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2036 | 0.2036 | 0.2036 | 0.0 | 2.09 Other | | 0.01171 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4869 ave 4869 max 4869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276044 ave 276044 max 276044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276044 Ave neighs/atom = 138.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.987176445279, Press = 6.44496412409571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8166.2372 -8166.2372 -8239.1862 -8239.1862 282.32041 282.32041 22736.321 22736.321 181.05622 181.05622 23000 -8171.4056 -8171.4056 -8240.098 -8240.098 265.84683 265.84683 22730.896 22730.896 167.41342 167.41342 Loop time of 9.77929 on 1 procs for 1000 steps with 2000 atoms Performance: 8.835 ns/day, 2.716 hours/ns, 102.257 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5579 | 9.5579 | 9.5579 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088595 | 0.088595 | 0.088595 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 1.24 Other | | 0.01134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276024 ave 276024 max 276024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276024 Ave neighs/atom = 138.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.900993443542, Press = 4.95046004338184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8171.4056 -8171.4056 -8240.098 -8240.098 265.84683 265.84683 22730.896 22730.896 167.41342 167.41342 24000 -8167.3002 -8167.3002 -8237.0779 -8237.0779 270.04695 270.04695 22743.402 22743.402 -496.14526 -496.14526 Loop time of 8.51364 on 1 procs for 1000 steps with 2000 atoms Performance: 10.148 ns/day, 2.365 hours/ns, 117.459 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3137 | 8.3137 | 8.3137 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068499 | 0.068499 | 0.068499 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10027 | 0.10027 | 0.10027 | 0.0 | 1.18 Other | | 0.03114 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275658 ave 275658 max 275658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275658 Ave neighs/atom = 137.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811622664104, Press = 3.81156878928047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8167.3002 -8167.3002 -8237.0779 -8237.0779 270.04695 270.04695 22743.402 22743.402 -496.14526 -496.14526 25000 -8166.1632 -8166.1632 -8237.8619 -8237.8619 277.48149 277.48149 22740.315 22740.315 -873.99558 -873.99558 Loop time of 8.52782 on 1 procs for 1000 steps with 2000 atoms Performance: 10.132 ns/day, 2.369 hours/ns, 117.263 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.364 | 8.364 | 8.364 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029134 | 0.029134 | 0.029134 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12305 | 0.12305 | 0.12305 | 0.0 | 1.44 Other | | 0.01158 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276060 ave 276060 max 276060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276060 Ave neighs/atom = 138.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.801841304604, Press = 1.21199166913654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8166.1632 -8166.1632 -8237.8619 -8237.8619 277.48149 277.48149 22740.315 22740.315 -873.99558 -873.99558 26000 -8168.5709 -8168.5709 -8238.5981 -8238.5981 271.01257 271.01257 22731.136 22731.136 -12.222024 -12.222024 Loop time of 8.83779 on 1 procs for 1000 steps with 2000 atoms Performance: 9.776 ns/day, 2.455 hours/ns, 113.150 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6764 | 8.6764 | 8.6764 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02864 | 0.02864 | 0.02864 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10141 | 0.10141 | 0.10141 | 0.0 | 1.15 Other | | 0.0313 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275582 ave 275582 max 275582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275582 Ave neighs/atom = 137.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.916030052533, Press = 0.900037185744415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8168.5709 -8168.5709 -8238.5981 -8238.5981 271.01257 271.01257 22731.136 22731.136 -12.222024 -12.222024 27000 -8168.1974 -8168.1974 -8237.7624 -8237.7624 269.22389 269.22389 22748.264 22748.264 -1397.3186 -1397.3186 Loop time of 8.40808 on 1 procs for 1000 steps with 2000 atoms Performance: 10.276 ns/day, 2.336 hours/ns, 118.933 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2466 | 8.2466 | 8.2466 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02828 | 0.02828 | 0.02828 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12183 | 0.12183 | 0.12183 | 0.0 | 1.45 Other | | 0.01131 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276252 ave 276252 max 276252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276252 Ave neighs/atom = 138.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921672083426, Press = 0.383890864518587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8168.1974 -8168.1974 -8237.7624 -8237.7624 269.22389 269.22389 22748.264 22748.264 -1397.3186 -1397.3186 28000 -8172.3523 -8172.3523 -8241.4 -8241.4 267.22196 267.22196 22715.918 22715.918 454.24933 454.24933 Loop time of 9.25507 on 1 procs for 1000 steps with 2000 atoms Performance: 9.335 ns/day, 2.571 hours/ns, 108.049 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0522 | 9.0522 | 9.0522 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068734 | 0.068734 | 0.068734 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 1.32 Other | | 0.01148 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275940 ave 275940 max 275940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275940 Ave neighs/atom = 137.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.873097851498, Press = 0.18826389950989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8172.3523 -8172.3523 -8241.4 -8241.4 267.22196 267.22196 22715.918 22715.918 454.24933 454.24933 29000 -8169.4549 -8169.4549 -8239.9178 -8239.9178 272.6987 272.6987 22735.027 22735.027 -388.16849 -388.16849 Loop time of 7.46601 on 1 procs for 1000 steps with 2000 atoms Performance: 11.572 ns/day, 2.074 hours/ns, 133.940 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3024 | 7.3024 | 7.3024 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04939 | 0.04939 | 0.04939 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10253 | 0.10253 | 0.10253 | 0.0 | 1.37 Other | | 0.01163 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275916 ave 275916 max 275916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275916 Ave neighs/atom = 137.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.856679337673, Press = -2.74650462044399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8169.4549 -8169.4549 -8239.9178 -8239.9178 272.6987 272.6987 22735.027 22735.027 -388.16849 -388.16849 30000 -8166.2466 -8166.2466 -8239.1362 -8239.1362 282.09038 282.09038 22714.367 22714.367 1131.3826 1131.3826 Loop time of 8.031 on 1 procs for 1000 steps with 2000 atoms Performance: 10.758 ns/day, 2.231 hours/ns, 124.518 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8582 | 7.8582 | 7.8582 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13283 | 0.13283 | 0.13283 | 0.0 | 1.65 Other | | 0.01122 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275406 ave 275406 max 275406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275406 Ave neighs/atom = 137.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.90216037022, Press = -0.638140476016874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8166.2466 -8166.2466 -8239.1362 -8239.1362 282.09038 282.09038 22714.367 22714.367 1131.3826 1131.3826 31000 -8172.0501 -8172.0501 -8240.0153 -8240.0153 263.03231 263.03231 22718.47 22718.47 984.71156 984.71156 Loop time of 8.75764 on 1 procs for 1000 steps with 2000 atoms Performance: 9.866 ns/day, 2.433 hours/ns, 114.186 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.576 | 8.576 | 8.576 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028762 | 0.028762 | 0.028762 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14152 | 0.14152 | 0.14152 | 0.0 | 1.62 Other | | 0.01138 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276010 ave 276010 max 276010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276010 Ave neighs/atom = 138.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.896327504486, Press = 0.269286336269376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8172.0501 -8172.0501 -8240.0153 -8240.0153 263.03231 263.03231 22718.47 22718.47 984.71156 984.71156 32000 -8166.7378 -8166.7378 -8238.7905 -8238.7905 278.85137 278.85137 22688.663 22688.663 3128.7856 3128.7856 Loop time of 7.95241 on 1 procs for 1000 steps with 2000 atoms Performance: 10.865 ns/day, 2.209 hours/ns, 125.748 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7712 | 7.7712 | 7.7712 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02842 | 0.02842 | 0.02842 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14147 | 0.14147 | 0.14147 | 0.0 | 1.78 Other | | 0.0113 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275852 ave 275852 max 275852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275852 Ave neighs/atom = 137.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.84842169116, Press = -0.498473041823718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8166.7378 -8166.7378 -8238.7905 -8238.7905 278.85137 278.85137 22688.663 22688.663 3128.7856 3128.7856 33000 -8168.1963 -8168.1963 -8236.7468 -8236.7468 265.29722 265.29722 22695.439 22695.439 2565.5123 2565.5123 Loop time of 7.39072 on 1 procs for 1000 steps with 2000 atoms Performance: 11.690 ns/day, 2.053 hours/ns, 135.305 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2301 | 7.2301 | 7.2301 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028273 | 0.028273 | 0.028273 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 1.64 Other | | 0.01126 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276160 ave 276160 max 276160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276160 Ave neighs/atom = 138.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.859177375589, Press = 1.31320131641764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8168.1963 -8168.1963 -8236.7468 -8236.7468 265.29722 265.29722 22695.439 22695.439 2565.5123 2565.5123 34000 -8167.4305 -8167.4305 -8238.8465 -8238.8465 276.38727 276.38727 22710.999 22710.999 2354.8173 2354.8173 Loop time of 8.21127 on 1 procs for 1000 steps with 2000 atoms Performance: 10.522 ns/day, 2.281 hours/ns, 121.784 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0286 | 8.0286 | 8.0286 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028991 | 0.028991 | 0.028991 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 1.49 Other | | 0.03144 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4874 ave 4874 max 4874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276056 ave 276056 max 276056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276056 Ave neighs/atom = 138.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.905764064326, Press = 1.77146032031817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8167.4305 -8167.4305 -8238.8465 -8238.8465 276.38727 276.38727 22710.999 22710.999 2354.8173 2354.8173 35000 -8169.1793 -8169.1793 -8237.1773 -8237.1773 263.15918 263.15918 22713.89 22713.89 1145.5776 1145.5776 Loop time of 7.23297 on 1 procs for 1000 steps with 2000 atoms Performance: 11.945 ns/day, 2.009 hours/ns, 138.256 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1124 | 7.1124 | 7.1124 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028297 | 0.028297 | 0.028297 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080882 | 0.080882 | 0.080882 | 0.0 | 1.12 Other | | 0.01135 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276064 ave 276064 max 276064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276064 Ave neighs/atom = 138.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.93999838387, Press = -1.09064903951366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8169.1793 -8169.1793 -8237.1773 -8237.1773 263.15918 263.15918 22713.89 22713.89 1145.5776 1145.5776 36000 -8166.2381 -8166.2381 -8237.5375 -8237.5375 275.93591 275.93591 22751.212 22751.212 -1518.2194 -1518.2194 Loop time of 8.97247 on 1 procs for 1000 steps with 2000 atoms Performance: 9.629 ns/day, 2.492 hours/ns, 111.452 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7535 | 8.7535 | 8.7535 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049068 | 0.049068 | 0.049068 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15618 | 0.15618 | 0.15618 | 0.0 | 1.74 Other | | 0.01374 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275966 ave 275966 max 275966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275966 Ave neighs/atom = 137.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.994986797538, Press = -0.292021717436809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8166.2381 -8166.2381 -8237.5375 -8237.5375 275.93591 275.93591 22751.212 22751.212 -1518.2194 -1518.2194 37000 -8169.4833 -8169.4833 -8238.4732 -8238.4732 266.99778 266.99778 22738.992 22738.992 -655.08112 -655.08112 Loop time of 7.25055 on 1 procs for 1000 steps with 2000 atoms Performance: 11.916 ns/day, 2.014 hours/ns, 137.920 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1073 | 7.1073 | 7.1073 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04851 | 0.04851 | 0.04851 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081532 | 0.081532 | 0.081532 | 0.0 | 1.12 Other | | 0.01314 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275540 ave 275540 max 275540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275540 Ave neighs/atom = 137.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.987281976675, Press = 1.24150256571874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8169.4833 -8169.4833 -8238.4732 -8238.4732 266.99778 266.99778 22738.992 22738.992 -655.08112 -655.08112 38000 -8170.5028 -8170.5028 -8238.1622 -8238.1622 261.84884 261.84884 22710.336 22710.336 1520.3904 1520.3904 Loop time of 7.70929 on 1 procs for 1000 steps with 2000 atoms Performance: 11.207 ns/day, 2.141 hours/ns, 129.714 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5115 | 7.5115 | 7.5115 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02918 | 0.02918 | 0.02918 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 1.87 Other | | 0.02444 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275876 ave 275876 max 275876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275876 Ave neighs/atom = 137.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.004844046468, Press = 0.453812281577926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8170.5028 -8170.5028 -8238.1622 -8238.1622 261.84884 261.84884 22710.336 22710.336 1520.3904 1520.3904 39000 -8167.0426 -8167.0426 -8238.4698 -8238.4698 276.4305 276.4305 22731.452 22731.452 -211.53248 -211.53248 Loop time of 8.88787 on 1 procs for 1000 steps with 2000 atoms Performance: 9.721 ns/day, 2.469 hours/ns, 112.513 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6705 | 8.6705 | 8.6705 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033707 | 0.033707 | 0.033707 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.17218 | 0.17218 | 0.17218 | 0.0 | 1.94 Other | | 0.01147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844 ave 4844 max 4844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276220 ave 276220 max 276220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276220 Ave neighs/atom = 138.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.015178368849, Press = -1.08725426080266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8167.0426 -8167.0426 -8238.4698 -8238.4698 276.4305 276.4305 22731.452 22731.452 -211.53248 -211.53248 40000 -8168.4811 -8168.4811 -8239.4484 -8239.4484 274.65089 274.65089 22710.77 22710.77 1872.8396 1872.8396 Loop time of 7.96797 on 1 procs for 1000 steps with 2000 atoms Performance: 10.843 ns/day, 2.213 hours/ns, 125.502 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8052 | 7.8052 | 7.8052 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12273 | 0.12273 | 0.12273 | 0.0 | 1.54 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275818 ave 275818 max 275818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275818 Ave neighs/atom = 137.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.025397245615, Press = 0.387922966371339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8168.4811 -8168.4811 -8239.4484 -8239.4484 274.65089 274.65089 22710.77 22710.77 1872.8396 1872.8396 41000 -8166.4139 -8166.4139 -8237.741 -8237.741 276.04318 276.04318 22696.116 22696.116 2972.7019 2972.7019 Loop time of 7.29908 on 1 procs for 1000 steps with 2000 atoms Performance: 11.837 ns/day, 2.028 hours/ns, 137.004 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1792 | 7.1792 | 7.1792 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02937 | 0.02937 | 0.02937 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.079464 | 0.079464 | 0.079464 | 0.0 | 1.09 Other | | 0.01102 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275732 ave 275732 max 275732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275732 Ave neighs/atom = 137.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.076624319796, Press = -1.34418570128651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8166.4139 -8166.4139 -8237.741 -8237.741 276.04318 276.04318 22696.116 22696.116 2972.7019 2972.7019 42000 -8169.2612 -8169.2612 -8239.6547 -8239.6547 272.43017 272.43017 22732.014 22732.014 169.04685 169.04685 Loop time of 7.81114 on 1 procs for 1000 steps with 2000 atoms Performance: 11.061 ns/day, 2.170 hours/ns, 128.022 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6884 | 7.6884 | 7.6884 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.082543 | 0.082543 | 0.082543 | 0.0 | 1.06 Other | | 0.01144 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4833 ave 4833 max 4833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276366 ave 276366 max 276366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276366 Ave neighs/atom = 138.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.115238026523, Press = 1.13890847675016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8169.2612 -8169.2612 -8239.6547 -8239.6547 272.43017 272.43017 22732.014 22732.014 169.04685 169.04685 43000 -8163.4234 -8163.4234 -8237.4492 -8237.4492 286.4873 286.4873 22733.291 22733.291 227.35834 227.35834 Loop time of 6.78415 on 1 procs for 1000 steps with 2000 atoms Performance: 12.736 ns/day, 1.884 hours/ns, 147.402 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6421 | 6.6421 | 6.6421 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028534 | 0.028534 | 0.028534 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10213 | 0.10213 | 0.10213 | 0.0 | 1.51 Other | | 0.01139 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275732 ave 275732 max 275732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275732 Ave neighs/atom = 137.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.173054072099, Press = 1.03133619290089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8163.4234 -8163.4234 -8237.4492 -8237.4492 286.4873 286.4873 22733.291 22733.291 227.35834 227.35834 44000 -8170.3638 -8170.3638 -8239.9951 -8239.9951 269.48038 269.48038 22685.487 22685.487 2919.6302 2919.6302 Loop time of 7.58776 on 1 procs for 1000 steps with 2000 atoms Performance: 11.387 ns/day, 2.108 hours/ns, 131.791 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.437 | 7.437 | 7.437 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11098 | 0.11098 | 0.11098 | 0.0 | 1.46 Other | | 0.01128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276148 ave 276148 max 276148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276148 Ave neighs/atom = 138.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159789585683, Press = 2.00680519416832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8170.3638 -8170.3638 -8239.9951 -8239.9951 269.48038 269.48038 22685.487 22685.487 2919.6302 2919.6302 45000 -8168.1606 -8168.1606 -8237.6804 -8237.6804 269.04906 269.04906 22723.35 22723.35 900.7583 900.7583 Loop time of 8.33525 on 1 procs for 1000 steps with 2000 atoms Performance: 10.366 ns/day, 2.315 hours/ns, 119.972 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0906 | 8.0906 | 8.0906 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068139 | 0.068139 | 0.068139 | 0.0 | 0.82 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.1254 | 0.1254 | 0.1254 | 0.0 | 1.50 Other | | 0.05109 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276090 ave 276090 max 276090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276090 Ave neighs/atom = 138.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.167505432859, Press = 0.212070451798084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8168.1606 -8168.1606 -8237.6804 -8237.6804 269.04906 269.04906 22723.35 22723.35 900.7583 900.7583 46000 -8169.2912 -8169.2912 -8239.186 -8239.186 270.50008 270.50008 22717.539 22717.539 1402.2507 1402.2507 Loop time of 7.43734 on 1 procs for 1000 steps with 2000 atoms Performance: 11.617 ns/day, 2.066 hours/ns, 134.457 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2201 | 7.2201 | 7.2201 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048383 | 0.048383 | 0.048383 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1575 | 0.1575 | 0.1575 | 0.0 | 2.12 Other | | 0.01134 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275984 ave 275984 max 275984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275984 Ave neighs/atom = 137.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 22733.2337243476 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0