# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.880039922893047*${_u_distance} variable latticeconst_converted equal 2.880039922893047*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88003992289305 Lattice spacing in x,y,z = 2.88004 2.88004 2.88004 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8004 28.8004 28.8004) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000687838 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style adp pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXC8ZjqT/Cr.adp Cr #=== END kim_interactions ==================================== 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 23888.8654231032 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*1*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23888.8654231032*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23888.8654231032 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8113.9551 -8113.9551 -8200.0381 -8200.0381 333.15 333.15 23888.865 23888.865 3848.9821 3848.9821 1000 -8026.7905 -8026.7905 -8110.6219 -8110.6219 324.43609 324.43609 23967.678 23967.678 -1753.6526 -1753.6526 Loop time of 18.3219 on 1 procs for 1000 steps with 2000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.579 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 0.20 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.13872 | 0.13872 | 0.13872 | 0.0 | 0.76 Other | | 0.01655 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8026.7905 -8026.7905 -8110.6219 -8110.6219 324.43609 324.43609 23967.678 23967.678 -1753.6526 -1753.6526 2000 -8024.9903 -8024.9903 -8110.1967 -8110.1967 329.75766 329.75766 23953.257 23953.257 -249.72839 -249.72839 Loop time of 23.7657 on 1 procs for 1000 steps with 2000 atoms Performance: 3.635 ns/day, 6.602 hours/ns, 42.078 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.502 | 23.502 | 23.502 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058715 | 0.058715 | 0.058715 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18884 | 0.18884 | 0.18884 | 0.0 | 0.79 Other | | 0.01592 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133039 ave 133039 max 133039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133039 Ave neighs/atom = 66.5195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8024.9903 -8024.9903 -8110.1967 -8110.1967 329.75766 329.75766 23953.257 23953.257 -249.72839 -249.72839 3000 -8028.6052 -8028.6052 -8109.4049 -8109.4049 312.70333 312.70333 23962.818 23962.818 -593.39927 -593.39927 Loop time of 30.2307 on 1 procs for 1000 steps with 2000 atoms Performance: 2.858 ns/day, 8.397 hours/ns, 33.079 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.817 | 29.817 | 29.817 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06145 | 0.06145 | 0.06145 | 0.0 | 0.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32542 | 0.32542 | 0.32542 | 0.0 | 1.08 Other | | 0.0272 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133198 ave 133198 max 133198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133198 Ave neighs/atom = 66.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8028.6052 -8028.6052 -8109.4049 -8109.4049 312.70333 312.70333 23962.818 23962.818 -593.39927 -593.39927 4000 -8024.5406 -8024.5406 -8113.657 -8113.657 344.88947 344.88947 23929.648 23929.648 2341.5606 2341.5606 Loop time of 20.8871 on 1 procs for 1000 steps with 2000 atoms Performance: 4.137 ns/day, 5.802 hours/ns, 47.876 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.611 | 20.611 | 20.611 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067614 | 0.067614 | 0.067614 | 0.0 | 0.32 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.19234 | 0.19234 | 0.19234 | 0.0 | 0.92 Other | | 0.01654 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133156 ave 133156 max 133156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133156 Ave neighs/atom = 66.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8024.5406 -8024.5406 -8113.657 -8113.657 344.88947 344.88947 23929.648 23929.648 2341.5606 2341.5606 5000 -8028.7145 -8028.7145 -8117.0614 -8117.0614 341.91138 341.91138 23983.312 23983.312 -2487.1739 -2487.1739 Loop time of 19.507 on 1 procs for 1000 steps with 2000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.264 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.255 | 19.255 | 19.255 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040717 | 0.040717 | 0.040717 | 0.0 | 0.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.18189 | 0.18189 | 0.18189 | 0.0 | 0.93 Other | | 0.02941 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133317 ave 133317 max 133317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133317 Ave neighs/atom = 66.6585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.258067495491, Press = -388.480651981066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8028.7145 -8028.7145 -8117.0614 -8117.0614 341.91138 341.91138 23983.312 23983.312 -2487.1739 -2487.1739 6000 -8024.1089 -8024.1089 -8111.8515 -8111.8515 339.57298 339.57298 23921.41 23921.41 2969.7148 2969.7148 Loop time of 22.137 on 1 procs for 1000 steps with 2000 atoms Performance: 3.903 ns/day, 6.149 hours/ns, 45.173 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.871 | 21.871 | 21.871 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068393 | 0.068393 | 0.068393 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.76 Other | | 0.02896 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133082 ave 133082 max 133082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133082 Ave neighs/atom = 66.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.209637801141, Press = -16.3024215011103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8024.1089 -8024.1089 -8111.8515 -8111.8515 339.57298 339.57298 23921.41 23921.41 2969.7148 2969.7148 7000 -8027.624 -8027.624 -8114.4178 -8114.4178 335.90086 335.90086 23971.417 23971.417 -1703.0897 -1703.0897 Loop time of 24.8769 on 1 procs for 1000 steps with 2000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.198 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.567 | 24.567 | 24.567 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062783 | 0.062783 | 0.062783 | 0.0 | 0.25 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22001 | 0.22001 | 0.22001 | 0.0 | 0.88 Other | | 0.0271 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133250 ave 133250 max 133250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133250 Ave neighs/atom = 66.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.548678829227, Press = 11.7145195719088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8027.624 -8027.624 -8114.4178 -8114.4178 335.90086 335.90086 23971.417 23971.417 -1703.0897 -1703.0897 8000 -8026.5857 -8026.5857 -8110.4145 -8110.4145 324.4264 324.4264 23944.278 23944.278 1149.5145 1149.5145 Loop time of 24.934 on 1 procs for 1000 steps with 2000 atoms Performance: 3.465 ns/day, 6.926 hours/ns, 40.106 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.672 | 24.672 | 24.672 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074884 | 0.074884 | 0.074884 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17088 | 0.17088 | 0.17088 | 0.0 | 0.69 Other | | 0.0163 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133174 ave 133174 max 133174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133174 Ave neighs/atom = 66.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.425266190023, Press = -10.8611735535393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8026.5857 -8026.5857 -8110.4145 -8110.4145 324.4264 324.4264 23944.278 23944.278 1149.5145 1149.5145 9000 -8024.4299 -8024.4299 -8109.7973 -8109.7973 330.38058 330.38058 23953.589 23953.589 70.475815 70.475815 Loop time of 21.7008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.413 | 21.413 | 21.413 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054728 | 0.054728 | 0.054728 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20608 | 0.20608 | 0.20608 | 0.0 | 0.95 Other | | 0.02693 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133180 ave 133180 max 133180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133180 Ave neighs/atom = 66.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.320376601826, Press = 10.9991128019961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8024.4299 -8024.4299 -8109.7973 -8109.7973 330.38058 330.38058 23953.589 23953.589 70.475815 70.475815 10000 -8024.4738 -8024.4738 -8113.2166 -8113.2166 343.44388 343.44388 23953.326 23953.326 17.616405 17.616405 Loop time of 19.6911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.784 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.475 | 19.475 | 19.475 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053972 | 0.053972 | 0.053972 | 0.0 | 0.27 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14607 | 0.14607 | 0.14607 | 0.0 | 0.74 Other | | 0.01638 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133069 ave 133069 max 133069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133069 Ave neighs/atom = 66.5345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.673263490872, Press = -12.8376522844937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8024.4738 -8024.4738 -8113.2166 -8113.2166 343.44388 343.44388 23953.326 23953.326 17.616405 17.616405 11000 -8028.7658 -8028.7658 -8110.377 -8110.377 315.84362 315.84362 23925.022 23925.022 2376.8795 2376.8795 Loop time of 21.9948 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.465 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.7 | 21.7 | 21.7 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042071 | 0.042071 | 0.042071 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.2367 | 0.2367 | 0.2367 | 0.0 | 1.08 Other | | 0.01638 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133131 ave 133131 max 133131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133131 Ave neighs/atom = 66.5655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.41274612525, Press = 18.6266293438692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8028.7658 -8028.7658 -8110.377 -8110.377 315.84362 315.84362 23925.022 23925.022 2376.8795 2376.8795 12000 -8025.3238 -8025.3238 -8112.3627 -8112.3627 336.84959 336.84959 23976.755 23976.755 -2275.5223 -2275.5223 Loop time of 19.7762 on 1 procs for 1000 steps with 2000 atoms Performance: 4.369 ns/day, 5.493 hours/ns, 50.566 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.522 | 19.522 | 19.522 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050957 | 0.050957 | 0.050957 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.87 Other | | 0.02996 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133302 ave 133302 max 133302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133302 Ave neighs/atom = 66.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.58359429731, Press = -1.01078512846005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8025.3238 -8025.3238 -8112.3627 -8112.3627 336.84959 336.84959 23976.755 23976.755 -2275.5223 -2275.5223 13000 -8026.5203 -8026.5203 -8113.1324 -8113.1324 335.19796 335.19796 23934.057 23934.057 1846.292 1846.292 Loop time of 26.2185 on 1 procs for 1000 steps with 2000 atoms Performance: 3.295 ns/day, 7.283 hours/ns, 38.141 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.899 | 25.899 | 25.899 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053978 | 0.053978 | 0.053978 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17572 | 0.17572 | 0.17572 | 0.0 | 0.67 Other | | 0.08944 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133141 ave 133141 max 133141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133141 Ave neighs/atom = 66.5705 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.547189001767, Press = -1.68848937107763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8026.5203 -8026.5203 -8113.1324 -8113.1324 335.19796 335.19796 23934.057 23934.057 1846.292 1846.292 14000 -8026.692 -8026.692 -8111.636 -8111.636 328.74177 328.74177 23977.006 23977.006 -1851.7777 -1851.7777 Loop time of 36.5641 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.157 hours/ns, 27.349 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.18 | 36.18 | 36.18 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082845 | 0.082845 | 0.082845 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26729 | 0.26729 | 0.26729 | 0.0 | 0.73 Other | | 0.03403 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133296 ave 133296 max 133296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133296 Ave neighs/atom = 66.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.484831878541, Press = 9.42735278957315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8026.692 -8026.692 -8111.636 -8111.636 328.74177 328.74177 23977.006 23977.006 -1851.7777 -1851.7777 15000 -8025.0186 -8025.0186 -8114.071 -8114.071 344.6419 344.6419 23941.939 23941.939 1265.6785 1265.6785 Loop time of 23.5714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.665 ns/day, 6.548 hours/ns, 42.424 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.323 | 23.323 | 23.323 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042811 | 0.042811 | 0.042811 | 0.0 | 0.18 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17138 | 0.17138 | 0.17138 | 0.0 | 0.73 Other | | 0.03401 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133040 ave 133040 max 133040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133040 Ave neighs/atom = 66.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.296658735954, Press = -5.84906823604834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8025.0186 -8025.0186 -8114.071 -8114.071 344.6419 344.6419 23941.939 23941.939 1265.6785 1265.6785 16000 -8028.0114 -8028.0114 -8113.5556 -8113.5556 331.06523 331.06523 23939.213 23939.213 1351.5917 1351.5917 Loop time of 22.7297 on 1 procs for 1000 steps with 2000 atoms Performance: 3.801 ns/day, 6.314 hours/ns, 43.995 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.437 | 22.437 | 22.437 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041437 | 0.041437 | 0.041437 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.89 Other | | 0.05034 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133344 ave 133344 max 133344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133344 Ave neighs/atom = 66.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.262576710593, Press = 2.80381948320747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8028.0114 -8028.0114 -8113.5556 -8113.5556 331.06523 331.06523 23939.213 23939.213 1351.5917 1351.5917 17000 -8025.024 -8025.024 -8113.248 -8113.248 341.43615 341.43615 23964.496 23964.496 -960.54672 -960.54672 Loop time of 18.6154 on 1 procs for 1000 steps with 2000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.719 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.376 | 18.376 | 18.376 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040921 | 0.040921 | 0.040921 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18194 | 0.18194 | 0.18194 | 0.0 | 0.98 Other | | 0.01632 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133337 ave 133337 max 133337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133337 Ave neighs/atom = 66.6685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.151210937262, Press = -0.824676795605294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8025.024 -8025.024 -8113.248 -8113.248 341.43615 341.43615 23964.496 23964.496 -960.54672 -960.54672 18000 -8028.5005 -8028.5005 -8114.5711 -8114.5711 333.1024 333.1024 23943.541 23943.541 901.74772 901.74772 Loop time of 18.8407 on 1 procs for 1000 steps with 2000 atoms Performance: 4.586 ns/day, 5.234 hours/ns, 53.076 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.601 | 18.601 | 18.601 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053975 | 0.053975 | 0.053975 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.83 Other | | 0.02909 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133151 ave 133151 max 133151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133151 Ave neighs/atom = 66.5755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.12833142716, Press = 2.90817933390093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8028.5005 -8028.5005 -8114.5711 -8114.5711 333.1024 333.1024 23943.541 23943.541 901.74772 901.74772 19000 -8025.2291 -8025.2291 -8110.7922 -8110.7922 331.13805 331.13805 23968.462 23968.462 -981.41489 -981.41489 Loop time of 22.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.428 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.73 | 21.73 | 21.73 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046274 | 0.046274 | 0.046274 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22003 | 0.22003 | 0.22003 | 0.0 | 1.00 Other | | 0.01593 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133303 ave 133303 max 133303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133303 Ave neighs/atom = 66.6515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.011500692607, Press = -0.480470322664023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8025.2291 -8025.2291 -8110.7922 -8110.7922 331.13805 331.13805 23968.462 23968.462 -981.41489 -981.41489 20000 -8026.8055 -8026.8055 -8113.4827 -8113.4827 335.44972 335.44972 23948.074 23948.074 606.34153 606.34153 Loop time of 30.5129 on 1 procs for 1000 steps with 2000 atoms Performance: 2.832 ns/day, 8.476 hours/ns, 32.773 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.061 | 30.061 | 30.061 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30108 | 0.30108 | 0.30108 | 0.0 | 0.99 Other | | 0.04094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4394 ave 4394 max 4394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133015 ave 133015 max 133015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133015 Ave neighs/atom = 66.5075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.967599341158, Press = -1.29217398176691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8026.8055 -8026.8055 -8113.4827 -8113.4827 335.44972 335.44972 23948.074 23948.074 606.34153 606.34153 21000 -8025.0057 -8025.0057 -8110.4669 -8110.4669 330.74377 330.74377 23956.496 23956.496 -222.86933 -222.86933 Loop time of 31.0303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.620 hours/ns, 32.227 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.728 | 30.728 | 30.728 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18518 | 0.18518 | 0.18518 | 0.0 | 0.60 Other | | 0.01606 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133345 ave 133345 max 133345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133345 Ave neighs/atom = 66.6725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.985167561432, Press = 3.13063304589303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8025.0057 -8025.0057 -8110.4669 -8110.4669 330.74377 330.74377 23956.496 23956.496 -222.86933 -222.86933 22000 -8026.1167 -8026.1167 -8111.9682 -8111.9682 332.25423 332.25423 23946.92 23946.92 757.69162 757.69162 Loop time of 27.2103 on 1 procs for 1000 steps with 2000 atoms Performance: 3.175 ns/day, 7.558 hours/ns, 36.751 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.85 | 26.85 | 26.85 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22764 | 0.22764 | 0.22764 | 0.0 | 0.84 Other | | 0.01576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133158 ave 133158 max 133158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133158 Ave neighs/atom = 66.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.94125940626, Press = -1.66938963723075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8026.1167 -8026.1167 -8111.9682 -8111.9682 332.25423 332.25423 23946.92 23946.92 757.69162 757.69162 23000 -8024.5726 -8024.5726 -8111.7236 -8111.7236 337.28337 337.28337 23952.302 23952.302 353.28643 353.28643 Loop time of 29.5136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.927 ns/day, 8.198 hours/ns, 33.883 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.108 | 29.108 | 29.108 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09402 | 0.09402 | 0.09402 | 0.0 | 0.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28203 | 0.28203 | 0.28203 | 0.0 | 0.96 Other | | 0.02939 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133243 ave 133243 max 133243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133243 Ave neighs/atom = 66.6215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.098534359749, Press = 3.94135107297943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8024.5726 -8024.5726 -8111.7236 -8111.7236 337.28337 337.28337 23952.302 23952.302 353.28643 353.28643 24000 -8024.4414 -8024.4414 -8111.633 -8111.633 337.44048 337.44048 23961.73 23961.73 -816.95822 -816.95822 Loop time of 33.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.606 ns/day, 9.209 hours/ns, 30.163 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.777 | 32.777 | 32.777 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071276 | 0.071276 | 0.071276 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27125 | 0.27125 | 0.27125 | 0.0 | 0.82 Other | | 0.03401 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133162 ave 133162 max 133162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133162 Ave neighs/atom = 66.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.016375708299, Press = -5.71326849041043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8024.4414 -8024.4414 -8111.633 -8111.633 337.44048 337.44048 23961.73 23961.73 -816.95822 -816.95822 25000 -8028.2581 -8028.2581 -8113.1259 -8113.1259 328.4471 328.4471 23944.505 23944.505 646.16757 646.16757 Loop time of 36.1058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.029 hours/ns, 27.696 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.719 | 35.719 | 35.719 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098707 | 0.098707 | 0.098707 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23543 | 0.23543 | 0.23543 | 0.0 | 0.65 Other | | 0.05244 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133128 ave 133128 max 133128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133128 Ave neighs/atom = 66.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.068518843133, Press = 4.54714234530268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8028.2581 -8028.2581 -8113.1259 -8113.1259 328.4471 328.4471 23944.505 23944.505 646.16757 646.16757 26000 -8024.8222 -8024.8222 -8111.5339 -8111.5339 335.5832 335.5832 23970.289 23970.289 -1546.258 -1546.258 Loop time of 25.1376 on 1 procs for 1000 steps with 2000 atoms Performance: 3.437 ns/day, 6.983 hours/ns, 39.781 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.864 | 24.864 | 24.864 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053532 | 0.053532 | 0.053532 | 0.0 | 0.21 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19129 | 0.19129 | 0.19129 | 0.0 | 0.76 Other | | 0.02888 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133223 ave 133223 max 133223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133223 Ave neighs/atom = 66.6115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.068756077528, Press = -1.25033803085218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8024.8222 -8024.8222 -8111.5339 -8111.5339 335.5832 335.5832 23970.289 23970.289 -1546.258 -1546.258 27000 -8028.4367 -8028.4367 -8113.5576 -8113.5576 329.42691 329.42691 23935.092 23935.092 1412.975 1412.975 Loop time of 26.6869 on 1 procs for 1000 steps with 2000 atoms Performance: 3.238 ns/day, 7.413 hours/ns, 37.472 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.298 | 26.298 | 26.298 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14381 | 0.14381 | 0.14381 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21626 | 0.21626 | 0.21626 | 0.0 | 0.81 Other | | 0.02874 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133085 ave 133085 max 133085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133085 Ave neighs/atom = 66.5425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.964483660823, Press = 0.735271530445773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8028.4367 -8028.4367 -8113.5576 -8113.5576 329.42691 329.42691 23935.092 23935.092 1412.975 1412.975 28000 -8026.2301 -8026.2301 -8112.5081 -8112.5081 333.90504 333.90504 23995.618 23995.618 -3761.144 -3761.144 Loop time of 25.9582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.328 ns/day, 7.211 hours/ns, 38.523 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.653 | 25.653 | 25.653 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052962 | 0.052962 | 0.052962 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23633 | 0.23633 | 0.23633 | 0.0 | 0.91 Other | | 0.01598 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133358 ave 133358 max 133358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133358 Ave neighs/atom = 66.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.929317602485, Press = -1.01042247264422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8026.2301 -8026.2301 -8112.5081 -8112.5081 333.90504 333.90504 23995.618 23995.618 -3761.144 -3761.144 29000 -8031.5349 -8031.5349 -8116.2452 -8116.2452 327.83786 327.83786 23923.255 23923.255 2833.1008 2833.1008 Loop time of 26.7979 on 1 procs for 1000 steps with 2000 atoms Performance: 3.224 ns/day, 7.444 hours/ns, 37.316 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.406 | 26.406 | 26.406 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086842 | 0.086842 | 0.086842 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28096 | 0.28096 | 0.28096 | 0.0 | 1.05 Other | | 0.02376 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133020 ave 133020 max 133020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133020 Ave neighs/atom = 66.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.780052277424, Press = 1.01809458651827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8031.5349 -8031.5349 -8116.2452 -8116.2452 327.83786 327.83786 23923.255 23923.255 2833.1008 2833.1008 30000 -8024.8506 -8024.8506 -8111.0241 -8111.0241 333.50007 333.50007 24013.791 24013.791 -5332.0684 -5332.0684 Loop time of 27.1999 on 1 procs for 1000 steps with 2000 atoms Performance: 3.176 ns/day, 7.556 hours/ns, 36.765 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.856 | 26.856 | 26.856 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050081 | 0.050081 | 0.050081 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27611 | 0.27611 | 0.27611 | 0.0 | 1.02 Other | | 0.01799 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133485 ave 133485 max 133485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133485 Ave neighs/atom = 66.7425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.754832162145, Press = -0.503898041816261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8024.8506 -8024.8506 -8111.0241 -8111.0241 333.50007 333.50007 24013.791 24013.791 -5332.0684 -5332.0684 31000 -8026.7905 -8026.7905 -8111.9753 -8111.9753 329.67404 329.67404 23924.517 23924.517 2507.5287 2507.5287 Loop time of 22.7641 on 1 procs for 1000 steps with 2000 atoms Performance: 3.795 ns/day, 6.323 hours/ns, 43.929 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.501 | 22.501 | 22.501 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040178 | 0.040178 | 0.040178 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19359 | 0.19359 | 0.19359 | 0.0 | 0.85 Other | | 0.0289 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425 ave 4425 max 4425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132898 ave 132898 max 132898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132898 Ave neighs/atom = 66.449 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.705135450916, Press = -0.193321474587822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8026.7905 -8026.7905 -8111.9753 -8111.9753 329.67404 329.67404 23924.517 23924.517 2507.5287 2507.5287 32000 -8027.3938 -8027.3938 -8111.7928 -8111.7928 326.633 326.633 23983.777 23983.777 -3025.3405 -3025.3405 Loop time of 27.0296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.196 ns/day, 7.508 hours/ns, 36.996 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.645 | 26.645 | 26.645 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092333 | 0.092333 | 0.092333 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26288 | 0.26288 | 0.26288 | 0.0 | 0.97 Other | | 0.0293 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133360 ave 133360 max 133360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133360 Ave neighs/atom = 66.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.782902759747, Press = 0.786418046107685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8027.3938 -8027.3938 -8111.7928 -8111.7928 326.633 326.633 23983.777 23983.777 -3025.3405 -3025.3405 33000 -8027.1183 -8027.1183 -8113.8554 -8113.8554 335.68162 335.68162 23944.38 23944.38 699.8909 699.8909 Loop time of 28.1359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.071 ns/day, 7.816 hours/ns, 35.542 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.742 | 27.742 | 27.742 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08431 | 0.08431 | 0.08431 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29316 | 0.29316 | 0.29316 | 0.0 | 1.04 Other | | 0.01608 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133052 ave 133052 max 133052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133052 Ave neighs/atom = 66.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.803747241679, Press = -0.365356589066862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8027.1183 -8027.1183 -8113.8554 -8113.8554 335.68162 335.68162 23944.38 23944.38 699.8909 699.8909 34000 -8026.7037 -8026.7037 -8112.279 -8112.279 331.18529 331.18529 23951.907 23951.907 415.00994 415.00994 Loop time of 30.7924 on 1 procs for 1000 steps with 2000 atoms Performance: 2.806 ns/day, 8.553 hours/ns, 32.476 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.401 | 30.401 | 30.401 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090219 | 0.090219 | 0.090219 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.27121 | 0.27121 | 0.27121 | 0.0 | 0.88 Other | | 0.03001 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133314 ave 133314 max 133314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133314 Ave neighs/atom = 66.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.787813943996, Press = 1.1269580230153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8026.7037 -8026.7037 -8112.279 -8112.279 331.18529 331.18529 23951.907 23951.907 415.00994 415.00994 35000 -8029.1532 -8029.1532 -8115.4386 -8115.4386 333.93364 333.93364 23964.557 23964.557 -1007.7345 -1007.7345 Loop time of 29.767 on 1 procs for 1000 steps with 2000 atoms Performance: 2.903 ns/day, 8.269 hours/ns, 33.594 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.368 | 29.368 | 29.368 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12982 | 0.12982 | 0.12982 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25262 | 0.25262 | 0.25262 | 0.0 | 0.85 Other | | 0.01607 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133209 ave 133209 max 133209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133209 Ave neighs/atom = 66.6045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.773048139195, Press = -0.361611789982339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8029.1532 -8029.1532 -8115.4386 -8115.4386 333.93364 333.93364 23964.557 23964.557 -1007.7345 -1007.7345 36000 -8024.9477 -8024.9477 -8111.5891 -8111.5891 335.31139 335.31139 23932.426 23932.426 2117.1499 2117.1499 Loop time of 28.0057 on 1 procs for 1000 steps with 2000 atoms Performance: 3.085 ns/day, 7.779 hours/ns, 35.707 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.687 | 27.687 | 27.687 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10414 | 0.10414 | 0.10414 | 0.0 | 0.37 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.19897 | 0.19897 | 0.19897 | 0.0 | 0.71 Other | | 0.01555 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133232 ave 133232 max 133232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133232 Ave neighs/atom = 66.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.704826625247, Press = 1.20374037353051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8024.9477 -8024.9477 -8111.5891 -8111.5891 335.31139 335.31139 23932.426 23932.426 2117.1499 2117.1499 37000 -8032.0187 -8032.0187 -8116.3941 -8116.3941 326.54163 326.54163 23991.618 23991.618 -3591.9259 -3591.9259 Loop time of 25.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.357 ns/day, 7.149 hours/ns, 38.854 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.423 | 25.423 | 25.423 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064806 | 0.064806 | 0.064806 | 0.0 | 0.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23356 | 0.23356 | 0.23356 | 0.0 | 0.91 Other | | 0.01588 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133267 ave 133267 max 133267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133267 Ave neighs/atom = 66.6335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.639250926102, Press = -1.34498652418827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8032.0187 -8032.0187 -8116.3941 -8116.3941 326.54163 326.54163 23991.618 23991.618 -3591.9259 -3591.9259 38000 -8025.9645 -8025.9645 -8113.343 -8113.343 338.16377 338.16377 23908.615 23908.615 4317.2233 4317.2233 Loop time of 21.4326 on 1 procs for 1000 steps with 2000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.658 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.162 | 21.162 | 21.162 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052575 | 0.052575 | 0.052575 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18923 | 0.18923 | 0.18923 | 0.0 | 0.88 Other | | 0.02909 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133129 ave 133129 max 133129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133129 Ave neighs/atom = 66.5645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.568840027015, Press = 1.88226675130815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8025.9645 -8025.9645 -8113.343 -8113.343 338.16377 338.16377 23908.615 23908.615 4317.2233 4317.2233 39000 -8028.3402 -8028.3402 -8113.5175 -8113.5175 329.64524 329.64524 24003.048 24003.048 -4216.0063 -4216.0063 Loop time of 29.1297 on 1 procs for 1000 steps with 2000 atoms Performance: 2.966 ns/day, 8.092 hours/ns, 34.329 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.703 | 28.703 | 28.703 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075241 | 0.075241 | 0.075241 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33556 | 0.33556 | 0.33556 | 0.0 | 1.15 Other | | 0.01631 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133507 ave 133507 max 133507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133507 Ave neighs/atom = 66.7535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.486668965265, Press = -1.09195074948968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8028.3402 -8028.3402 -8113.5175 -8113.5175 329.64524 329.64524 24003.048 24003.048 -4216.0063 -4216.0063 40000 -8023.1029 -8023.1029 -8109.8182 -8109.8182 335.59696 335.59696 23934.327 23934.327 1916.2032 1916.2032 Loop time of 24.1882 on 1 procs for 1000 steps with 2000 atoms Performance: 3.572 ns/day, 6.719 hours/ns, 41.343 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.925 | 23.925 | 23.925 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077805 | 0.077805 | 0.077805 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 0.0 | 0.70 Other | | 0.01571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132973 ave 132973 max 132973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132973 Ave neighs/atom = 66.4865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.499039646642, Press = 1.04866954506281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8023.1029 -8023.1029 -8109.8182 -8109.8182 335.59696 335.59696 23934.327 23934.327 1916.2032 1916.2032 41000 -8027.5728 -8027.5728 -8115.0655 -8115.0655 338.60556 338.60556 23972.31 23972.31 -1255.7555 -1255.7555 Loop time of 29.2739 on 1 procs for 1000 steps with 2000 atoms Performance: 2.951 ns/day, 8.132 hours/ns, 34.160 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.865 | 28.865 | 28.865 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040785 | 0.040785 | 0.040785 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35159 | 0.35159 | 0.35159 | 0.0 | 1.20 Other | | 0.01628 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133218 ave 133218 max 133218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133218 Ave neighs/atom = 66.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.54924999158, Press = -0.088298237025239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8027.5728 -8027.5728 -8115.0655 -8115.0655 338.60556 338.60556 23972.31 23972.31 -1255.7555 -1255.7555 42000 -8023.943 -8023.943 -8111.0287 -8111.0287 337.03073 337.03073 23939.378 23939.378 1706.7878 1706.7878 Loop time of 31.092 on 1 procs for 1000 steps with 2000 atoms Performance: 2.779 ns/day, 8.637 hours/ns, 32.163 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.76 | 30.76 | 30.76 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17999 | 0.17999 | 0.17999 | 0.0 | 0.58 Other | | 0.01603 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133246 ave 133246 max 133246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133246 Ave neighs/atom = 66.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.617376629623, Press = 0.956130264664604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8023.943 -8023.943 -8111.0287 -8111.0287 337.03073 337.03073 23939.378 23939.378 1706.7878 1706.7878 43000 -8024.6417 -8024.6417 -8113.3912 -8113.3912 343.46973 343.46973 23963.384 23963.384 -943.67724 -943.67724 Loop time of 26.69 on 1 procs for 1000 steps with 2000 atoms Performance: 3.237 ns/day, 7.414 hours/ns, 37.467 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.413 | 26.413 | 26.413 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041266 | 0.041266 | 0.041266 | 0.0 | 0.15 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22 | 0.22 | 0.22 | 0.0 | 0.82 Other | | 0.01571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133302 ave 133302 max 133302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133302 Ave neighs/atom = 66.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.625428917978, Press = -0.0354341622837947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8024.6417 -8024.6417 -8113.3912 -8113.3912 343.46973 343.46973 23963.384 23963.384 -943.67724 -943.67724 44000 -8029.5636 -8029.5636 -8114.1431 -8114.1431 327.3314 327.3314 23927.706 23927.706 2441.3702 2441.3702 Loop time of 22.7397 on 1 procs for 1000 steps with 2000 atoms Performance: 3.800 ns/day, 6.317 hours/ns, 43.976 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.445 | 22.445 | 22.445 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052867 | 0.052867 | 0.052867 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21306 | 0.21306 | 0.21306 | 0.0 | 0.94 Other | | 0.02838 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133202 ave 133202 max 133202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133202 Ave neighs/atom = 66.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.570841819624, Press = 1.01754386191353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8029.5636 -8029.5636 -8114.1431 -8114.1431 327.3314 327.3314 23927.706 23927.706 2441.3702 2441.3702 45000 -8026.7405 -8026.7405 -8114.8892 -8114.8892 341.14435 341.14435 23993.989 23993.989 -3179.3639 -3179.3639 Loop time of 25.3147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.413 ns/day, 7.032 hours/ns, 39.503 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.039 | 25.039 | 25.039 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040641 | 0.040641 | 0.040641 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.20051 | 0.20051 | 0.20051 | 0.0 | 0.79 Other | | 0.03409 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133354 ave 133354 max 133354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133354 Ave neighs/atom = 66.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.535968695862, Press = -1.0518009827155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8026.7405 -8026.7405 -8114.8892 -8114.8892 341.14435 341.14435 23993.989 23993.989 -3179.3639 -3179.3639 46000 -8026.9918 -8026.9918 -8111.3582 -8111.3582 326.50658 326.50658 23920.298 23920.298 2898.4224 2898.4224 Loop time of 24.545 on 1 procs for 1000 steps with 2000 atoms Performance: 3.520 ns/day, 6.818 hours/ns, 40.741 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.296 | 24.296 | 24.296 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039999 | 0.039999 | 0.039999 | 0.0 | 0.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.77 Other | | 0.01956 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4429 ave 4429 max 4429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133078 ave 133078 max 133078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133078 Ave neighs/atom = 66.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.445449667264, Press = 1.61512530318082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8026.9918 -8026.9918 -8111.3582 -8111.3582 326.50658 326.50658 23920.298 23920.298 2898.4224 2898.4224 47000 -8028.6603 -8028.6603 -8113.6957 -8113.6957 329.09598 329.09598 23968.028 23968.028 -1878.8772 -1878.8772 Loop time of 28.3132 on 1 procs for 1000 steps with 2000 atoms Performance: 3.052 ns/day, 7.865 hours/ns, 35.319 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.054 | 28.054 | 28.054 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054157 | 0.054157 | 0.054157 | 0.0 | 0.19 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.16791 | 0.16791 | 0.16791 | 0.0 | 0.59 Other | | 0.03683 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133224 ave 133224 max 133224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133224 Ave neighs/atom = 66.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.455037774186, Press = -0.286054245932453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8028.6603 -8028.6603 -8113.6957 -8113.6957 329.09598 329.09598 23968.028 23968.028 -1878.8772 -1878.8772 48000 -8021.0161 -8021.0161 -8109.5595 -8109.5595 342.67243 342.67243 23958.959 23958.959 -311.92646 -311.92646 Loop time of 28.6865 on 1 procs for 1000 steps with 2000 atoms Performance: 3.012 ns/day, 7.968 hours/ns, 34.860 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.316 | 28.316 | 28.316 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049606 | 0.049606 | 0.049606 | 0.0 | 0.17 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.30518 | 0.30518 | 0.30518 | 0.0 | 1.06 Other | | 0.01588 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133102 ave 133102 max 133102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133102 Ave neighs/atom = 66.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.500818831974, Press = -0.117147028079862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8021.0161 -8021.0161 -8109.5595 -8109.5595 342.67243 342.67243 23958.959 23958.959 -311.92646 -311.92646 49000 -8026.7087 -8026.7087 -8113.6813 -8113.6813 336.59318 336.59318 23951.672 23951.672 282.38792 282.38792 Loop time of 29.9005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.890 ns/day, 8.306 hours/ns, 33.444 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.526 | 29.526 | 29.526 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23931 | 0.23931 | 0.23931 | 0.0 | 0.80 Other | | 0.02877 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133044 ave 133044 max 133044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133044 Ave neighs/atom = 66.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.529639639796, Press = 1.53496688637856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8026.7087 -8026.7087 -8113.6813 -8113.6813 336.59318 336.59318 23951.672 23951.672 282.38792 282.38792 50000 -8026.1398 -8026.1398 -8110.7189 -8110.7189 327.33008 327.33008 23955.495 23955.495 -60.024014 -60.024014 Loop time of 28.8422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.996 ns/day, 8.012 hours/ns, 34.671 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.422 | 28.422 | 28.422 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2846 | 0.2846 | 0.2846 | 0.0 | 0.99 Other | | 0.02883 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133280 ave 133280 max 133280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133280 Ave neighs/atom = 66.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.530390113115, Press = -0.640948655285641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8026.1398 -8026.1398 -8110.7189 -8110.7189 327.33008 327.33008 23955.495 23955.495 -60.024014 -60.024014 51000 -8029.2794 -8029.2794 -8114.1738 -8114.1738 328.54998 328.54998 23951.653 23951.653 33.827647 33.827647 Loop time of 26.3814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.275 ns/day, 7.328 hours/ns, 37.905 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.047 | 26.047 | 26.047 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058205 | 0.058205 | 0.058205 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2607 | 0.2607 | 0.2607 | 0.0 | 0.99 Other | | 0.01595 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133107 ave 133107 max 133107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133107 Ave neighs/atom = 66.5535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.466219777579, Press = 0.763525447535744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8029.2794 -8029.2794 -8114.1738 -8114.1738 328.54998 328.54998 23951.653 23951.653 33.827647 33.827647 52000 -8023.1013 -8023.1013 -8111.8983 -8111.8983 343.65355 343.65355 23956.329 23956.329 78.210209 78.210209 Loop time of 23.9999 on 1 procs for 1000 steps with 2000 atoms Performance: 3.600 ns/day, 6.667 hours/ns, 41.667 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.637 | 23.637 | 23.637 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053259 | 0.053259 | 0.053259 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26704 | 0.26704 | 0.26704 | 0.0 | 1.11 Other | | 0.04212 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4504 ave 4504 max 4504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133170 ave 133170 max 133170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133170 Ave neighs/atom = 66.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.461702293683, Press = -0.0671986456008358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8023.1013 -8023.1013 -8111.8983 -8111.8983 343.65355 343.65355 23956.329 23956.329 78.210209 78.210209 53000 -8024.5966 -8024.5966 -8112.4039 -8112.4039 339.82327 339.82327 23968.67 23968.67 -1311.634 -1311.634 Loop time of 22.1753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.095 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.951 | 21.951 | 21.951 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05288 | 0.05288 | 0.05288 | 0.0 | 0.24 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.68 Other | | 0.02136 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133137 ave 133137 max 133137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133137 Ave neighs/atom = 66.5685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.448154312498, Press = -0.119843288976067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8024.5966 -8024.5966 -8112.4039 -8112.4039 339.82327 339.82327 23968.67 23968.67 -1311.634 -1311.634 54000 -8029.7618 -8029.7618 -8115.9251 -8115.9251 333.46079 333.46079 23927.697 23927.697 2098.826 2098.826 Loop time of 31.0406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.783 ns/day, 8.622 hours/ns, 32.216 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.741 | 30.741 | 30.741 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078202 | 0.078202 | 0.078202 | 0.0 | 0.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.20576 | 0.20576 | 0.20576 | 0.0 | 0.66 Other | | 0.01582 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133096 ave 133096 max 133096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133096 Ave neighs/atom = 66.548 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.404738541179, Press = 0.565360796786339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8029.7618 -8029.7618 -8115.9251 -8115.9251 333.46079 333.46079 23927.697 23927.697 2098.826 2098.826 55000 -8023.6855 -8023.6855 -8112.2482 -8112.2482 342.74697 342.74697 23981.854 23981.854 -2226.4139 -2226.4139 Loop time of 28.32 on 1 procs for 1000 steps with 2000 atoms Performance: 3.051 ns/day, 7.867 hours/ns, 35.311 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.995 | 27.995 | 27.995 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083016 | 0.083016 | 0.083016 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21335 | 0.21335 | 0.21335 | 0.0 | 0.75 Other | | 0.02847 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133471 ave 133471 max 133471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133471 Ave neighs/atom = 66.7355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.383316871015, Press = -0.041936920858644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8023.6855 -8023.6855 -8112.2482 -8112.2482 342.74697 342.74697 23981.854 23981.854 -2226.4139 -2226.4139 56000 -8026.8829 -8026.8829 -8113.3842 -8113.3842 334.76892 334.76892 23932.064 23932.064 1928.9144 1928.9144 Loop time of 26.9905 on 1 procs for 1000 steps with 2000 atoms Performance: 3.201 ns/day, 7.497 hours/ns, 37.050 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.676 | 26.676 | 26.676 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18833 | 0.18833 | 0.18833 | 0.0 | 0.70 Other | | 0.01583 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132991 ave 132991 max 132991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132991 Ave neighs/atom = 66.4955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.373713248315, Press = 0.501551885735845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8026.8829 -8026.8829 -8113.3842 -8113.3842 334.76892 334.76892 23932.064 23932.064 1928.9144 1928.9144 57000 -8025.5897 -8025.5897 -8112.0809 -8112.0809 334.7299 334.7299 24005.957 24005.957 -4476.5378 -4476.5378 Loop time of 22.8061 on 1 procs for 1000 steps with 2000 atoms Performance: 3.788 ns/day, 6.335 hours/ns, 43.848 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.519 | 22.519 | 22.519 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04005 | 0.04005 | 0.04005 | 0.0 | 0.18 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18855 | 0.18855 | 0.18855 | 0.0 | 0.83 Other | | 0.05809 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133282 ave 133282 max 133282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133282 Ave neighs/atom = 66.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.3642162175, Press = -0.728181924561236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8025.5897 -8025.5897 -8112.0809 -8112.0809 334.7299 334.7299 24005.957 24005.957 -4476.5378 -4476.5378 58000 -8023.3625 -8023.3625 -8108.674 -8108.674 330.16426 330.16426 23909.788 23909.788 3935.4159 3935.4159 Loop time of 32.1234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.923 hours/ns, 31.130 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.719 | 31.719 | 31.719 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082809 | 0.082809 | 0.082809 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27454 | 0.27454 | 0.27454 | 0.0 | 0.85 Other | | 0.04687 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4388 ave 4388 max 4388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132867 ave 132867 max 132867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132867 Ave neighs/atom = 66.4335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.336338895862, Press = 0.818368829103672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8023.3625 -8023.3625 -8108.674 -8108.674 330.16426 330.16426 23909.788 23909.788 3935.4159 3935.4159 59000 -8027.6223 -8027.6223 -8112.6504 -8112.6504 329.06764 329.06764 23977.177 23977.177 -2069.9092 -2069.9092 Loop time of 24.9024 on 1 procs for 1000 steps with 2000 atoms Performance: 3.470 ns/day, 6.917 hours/ns, 40.157 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.597 | 24.597 | 24.597 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054435 | 0.054435 | 0.054435 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20399 | 0.20399 | 0.20399 | 0.0 | 0.82 Other | | 0.04667 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4558 ave 4558 max 4558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133301 ave 133301 max 133301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133301 Ave neighs/atom = 66.6505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.38434074345, Press = -0.331909196765241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8027.6223 -8027.6223 -8112.6504 -8112.6504 329.06764 329.06764 23977.177 23977.177 -2069.9092 -2069.9092 60000 -8023.9952 -8023.9952 -8112.4795 -8112.4795 342.44337 342.44337 23947.661 23947.661 771.86367 771.86367 Loop time of 25.7284 on 1 procs for 1000 steps with 2000 atoms Performance: 3.358 ns/day, 7.147 hours/ns, 38.868 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.352 | 25.352 | 25.352 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 0.45 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23638 | 0.23638 | 0.23638 | 0.0 | 0.92 Other | | 0.02479 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133028 ave 133028 max 133028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133028 Ave neighs/atom = 66.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.383321105703, Press = 0.22228195945631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8023.9952 -8023.9952 -8112.4795 -8112.4795 342.44337 342.44337 23947.661 23947.661 771.86367 771.86367 61000 -8027.9566 -8027.9566 -8111.4028 -8111.4028 322.9454 322.9454 23968.261 23968.261 -1565.8806 -1565.8806 Loop time of 21.9271 on 1 procs for 1000 steps with 2000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.606 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057362 | 0.057362 | 0.057362 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20871 | 0.20871 | 0.20871 | 0.0 | 0.95 Other | | 0.03672 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133248 ave 133248 max 133248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133248 Ave neighs/atom = 66.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.437655580801, Press = -0.594073902756441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8027.9566 -8027.9566 -8111.4028 -8111.4028 322.9454 322.9454 23968.261 23968.261 -1565.8806 -1565.8806 62000 -8023.7254 -8023.7254 -8109.9638 -8109.9638 333.75148 333.75148 23914.13 23914.13 3592.5284 3592.5284 Loop time of 28.5343 on 1 procs for 1000 steps with 2000 atoms Performance: 3.028 ns/day, 7.926 hours/ns, 35.045 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.203 | 28.203 | 28.203 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052949 | 0.052949 | 0.052949 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26132 | 0.26132 | 0.26132 | 0.0 | 0.92 Other | | 0.01673 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133070 ave 133070 max 133070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133070 Ave neighs/atom = 66.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.453500267323, Press = 1.23249780453554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8023.7254 -8023.7254 -8109.9638 -8109.9638 333.75148 333.75148 23914.13 23914.13 3592.5284 3592.5284 63000 -8026.1891 -8026.1891 -8112.2968 -8112.2968 333.24596 333.24596 23983.296 23983.296 -2768.1225 -2768.1225 Loop time of 31.1308 on 1 procs for 1000 steps with 2000 atoms Performance: 2.775 ns/day, 8.647 hours/ns, 32.123 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.704 | 30.704 | 30.704 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.28745 | 0.28745 | 0.28745 | 0.0 | 0.92 Other | | 0.01574 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133251 ave 133251 max 133251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133251 Ave neighs/atom = 66.6255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.418446144995, Press = -1.00587184176913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8026.1891 -8026.1891 -8112.2968 -8112.2968 333.24596 333.24596 23983.296 23983.296 -2768.1225 -2768.1225 64000 -8030.799 -8030.799 -8115.7728 -8115.7728 328.85719 328.85719 23933.637 23933.637 1836.0296 1836.0296 Loop time of 23.1781 on 1 procs for 1000 steps with 2000 atoms Performance: 3.728 ns/day, 6.438 hours/ns, 43.144 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.877 | 22.877 | 22.877 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10068 | 0.10068 | 0.10068 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17125 | 0.17125 | 0.17125 | 0.0 | 0.74 Other | | 0.02959 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4430 ave 4430 max 4430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133054 ave 133054 max 133054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133054 Ave neighs/atom = 66.527 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.383706638533, Press = 1.44732565968835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8030.799 -8030.799 -8115.7728 -8115.7728 328.85719 328.85719 23933.637 23933.637 1836.0296 1836.0296 65000 -8025.3089 -8025.3089 -8111.7872 -8111.7872 334.68012 334.68012 23981.715 23981.715 -2001.1085 -2001.1085 Loop time of 29.8113 on 1 procs for 1000 steps with 2000 atoms Performance: 2.898 ns/day, 8.281 hours/ns, 33.544 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.39 | 29.39 | 29.39 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.51 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.24002 | 0.24002 | 0.24002 | 0.0 | 0.81 Other | | 0.02944 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133368 ave 133368 max 133368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133368 Ave neighs/atom = 66.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.344279110154, Press = -0.666994079794835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8025.3089 -8025.3089 -8111.7872 -8111.7872 334.68012 334.68012 23981.715 23981.715 -2001.1085 -2001.1085 66000 -8029.0525 -8029.0525 -8113.6802 -8113.6802 327.51774 327.51774 23933.934 23933.934 1748.2843 1748.2843 Loop time of 30.7315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.811 ns/day, 8.537 hours/ns, 32.540 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.306 | 30.306 | 30.306 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093296 | 0.093296 | 0.093296 | 0.0 | 0.30 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.31632 | 0.31632 | 0.31632 | 0.0 | 1.03 Other | | 0.01618 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4403 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133017 ave 133017 max 133017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133017 Ave neighs/atom = 66.5085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.295771158005, Press = 0.50908237016576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8029.0525 -8029.0525 -8113.6802 -8113.6802 327.51774 327.51774 23933.934 23933.934 1748.2843 1748.2843 67000 -8028.1235 -8028.1235 -8113.3899 -8113.3899 329.98984 329.98984 23964.439 23964.439 -1064.9515 -1064.9515 Loop time of 19.6862 on 1 procs for 1000 steps with 2000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.797 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.466 | 19.466 | 19.466 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05746 | 0.05746 | 0.05746 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.74 Other | | 0.01624 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133343 ave 133343 max 133343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133343 Ave neighs/atom = 66.6715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.317737603623, Press = -0.615978775498108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8028.1235 -8028.1235 -8113.3899 -8113.3899 329.98984 329.98984 23964.439 23964.439 -1064.9515 -1064.9515 68000 -8021.7121 -8021.7121 -8109.5568 -8109.5568 339.96813 339.96813 23943.808 23943.808 1423.0697 1423.0697 Loop time of 15.8317 on 1 procs for 1000 steps with 2000 atoms Performance: 5.457 ns/day, 4.398 hours/ns, 63.164 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.635 | 15.635 | 15.635 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04166 | 0.04166 | 0.04166 | 0.0 | 0.26 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.1388 | 0.1388 | 0.1388 | 0.0 | 0.88 Other | | 0.01628 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133175 ave 133175 max 133175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133175 Ave neighs/atom = 66.5875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.344454149452, Press = 0.798498378422084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8021.7121 -8021.7121 -8109.5568 -8109.5568 339.96813 339.96813 23943.808 23943.808 1423.0697 1423.0697 69000 -8026.9852 -8026.9852 -8114.9341 -8114.9341 340.37134 340.37134 23980.256 23980.256 -2237.1514 -2237.1514 Loop time of 17.5807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.881 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.367 | 17.367 | 17.367 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047091 | 0.047091 | 0.047091 | 0.0 | 0.27 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.85 Other | | 0.01644 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133186 ave 133186 max 133186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133186 Ave neighs/atom = 66.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.365130538201, Press = -1.13105787915234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8026.9852 -8026.9852 -8114.9341 -8114.9341 340.37134 340.37134 23980.256 23980.256 -2237.1514 -2237.1514 70000 -8030.4506 -8030.4506 -8114.6438 -8114.6438 325.83629 325.83629 23929.653 23929.653 1736.3645 1736.3645 Loop time of 23.3862 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.496 hours/ns, 42.760 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.122 | 23.122 | 23.122 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045521 | 0.045521 | 0.045521 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20224 | 0.20224 | 0.20224 | 0.0 | 0.86 Other | | 0.01629 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133133 ave 133133 max 133133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133133 Ave neighs/atom = 66.5665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.349506982556, Press = 2.01459641802439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8030.4506 -8030.4506 -8114.6438 -8114.6438 325.83629 325.83629 23929.653 23929.653 1736.3645 1736.3645 71000 -8025.4598 -8025.4598 -8111.7661 -8111.7661 334.01441 334.01441 23969.507 23969.507 -952.17731 -952.17731 Loop time of 26.124 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.257 hours/ns, 38.279 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.779 | 25.779 | 25.779 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058747 | 0.058747 | 0.058747 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25219 | 0.25219 | 0.25219 | 0.0 | 0.97 Other | | 0.03434 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133382 ave 133382 max 133382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133382 Ave neighs/atom = 66.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.306014646576, Press = -0.90965381232914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8025.4598 -8025.4598 -8111.7661 -8111.7661 334.01441 334.01441 23969.507 23969.507 -952.17731 -952.17731 72000 -8031.218 -8031.218 -8116.2371 -8116.2371 329.033 329.033 23949.197 23949.197 -70.24972 -70.24972 Loop time of 29.4741 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.187 hours/ns, 33.928 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.127 | 29.127 | 29.127 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078986 | 0.078986 | 0.078986 | 0.0 | 0.27 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.20865 | 0.20865 | 0.20865 | 0.0 | 0.71 Other | | 0.05929 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133111 ave 133111 max 133111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133111 Ave neighs/atom = 66.5555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.283157368863, Press = 0.760865768059224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8031.218 -8031.218 -8116.2371 -8116.2371 329.033 329.033 23949.197 23949.197 -70.24972 -70.24972 73000 -8025.2206 -8025.2206 -8112.2656 -8112.2656 336.8732 336.8732 23963.059 23963.059 -660.3536 -660.3536 Loop time of 24.9648 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.056 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.631 | 24.631 | 24.631 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051949 | 0.051949 | 0.051949 | 0.0 | 0.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.24394 | 0.24394 | 0.24394 | 0.0 | 0.98 Other | | 0.03773 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133402 ave 133402 max 133402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133402 Ave neighs/atom = 66.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.255700601891, Press = -0.650338235254059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8025.2206 -8025.2206 -8112.2656 -8112.2656 336.8732 336.8732 23963.059 23963.059 -660.3536 -660.3536 74000 -8023.0846 -8023.0846 -8112.4627 -8112.4627 345.90249 345.90249 23978.103 23978.103 -2089.2941 -2089.2941 Loop time of 22.0344 on 1 procs for 1000 steps with 2000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.384 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.745 | 21.745 | 21.745 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088438 | 0.088438 | 0.088438 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.17159 | 0.17159 | 0.17159 | 0.0 | 0.78 Other | | 0.02917 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133175 ave 133175 max 133175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133175 Ave neighs/atom = 66.5875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.250611056937, Press = 1.19040297335402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8023.0846 -8023.0846 -8112.4627 -8112.4627 345.90249 345.90249 23978.103 23978.103 -2089.2941 -2089.2941 75000 -8026.4768 -8026.4768 -8112.3563 -8112.3563 332.36287 332.36287 23948.028 23948.028 836.00198 836.00198 Loop time of 19.1456 on 1 procs for 1000 steps with 2000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.231 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.933 | 18.933 | 18.933 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052577 | 0.052577 | 0.052577 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14395 | 0.14395 | 0.14395 | 0.0 | 0.75 Other | | 0.01582 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133021 ave 133021 max 133021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133021 Ave neighs/atom = 66.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.296199597705, Press = -1.62714364998752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8026.4768 -8026.4768 -8112.3563 -8112.3563 332.36287 332.36287 23948.028 23948.028 836.00198 836.00198 76000 -8025.5125 -8025.5125 -8113.4423 -8113.4423 340.29735 340.29735 23983.829 23983.829 -2332.6327 -2332.6327 Loop time of 18.4324 on 1 procs for 1000 steps with 2000 atoms Performance: 4.687 ns/day, 5.120 hours/ns, 54.252 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.17 | 18.17 | 18.17 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054007 | 0.054007 | 0.054007 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19255 | 0.19255 | 0.19255 | 0.0 | 1.04 Other | | 0.0163 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133191 ave 133191 max 133191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133191 Ave neighs/atom = 66.5955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.290177328875, Press = 1.27519325116984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8025.5125 -8025.5125 -8113.4423 -8113.4423 340.29735 340.29735 23983.829 23983.829 -2332.6327 -2332.6327 77000 -8030.3433 -8030.3433 -8112.9878 -8112.9878 319.84266 319.84266 23928.091 23928.091 2139.1297 2139.1297 Loop time of 17.7445 on 1 procs for 1000 steps with 2000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.355 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.519 | 17.519 | 17.519 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051302 | 0.051302 | 0.051302 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15792 | 0.15792 | 0.15792 | 0.0 | 0.89 Other | | 0.0159 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133082 ave 133082 max 133082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133082 Ave neighs/atom = 66.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23953.9904242854 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0