# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.180568918585777*${_u_distance} variable latticeconst_converted equal 3.180568918585777*1 lattice bcc ${latticeconst_converted} lattice bcc 3.18056891858578 Lattice spacing in x,y,z = 3.18057 3.18057 3.18057 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.8057 31.8057 31.8057) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000639915 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 kim_interactions W #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 pair_coeff * * W #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 32174.6944849008 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 32174.6944849008/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 32174.6944849008/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 32174.6944849008/(1*1*${_u_distance}) variable V0_metal equal 32174.6944849008/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 32174.6944849008*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 32174.6944849008 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.78363 ghost atom cutoff = 8.78363 binsize = 4.39181, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.78363 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16480.175 -16480.175 -16555.922 -16555.922 293.15 293.15 32174.694 32174.694 2514.602 2514.602 1000 -16402.035 -16402.035 -16480.054 -16480.054 301.94457 301.94457 32280.165 32280.165 1281.7436 1281.7436 Loop time of 14.3666 on 1 procs for 1000 steps with 2000 atoms Performance: 6.014 ns/day, 3.991 hours/ns, 69.606 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.972 | 13.972 | 13.972 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092088 | 0.092088 | 0.092088 | 0.0 | 0.64 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.26942 | 0.26942 | 0.26942 | 0.0 | 1.88 Other | | 0.03291 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16402.035 -16402.035 -16480.054 -16480.054 301.94457 301.94457 32280.165 32280.165 1281.7436 1281.7436 2000 -16402.416 -16402.416 -16475.16 -16475.16 281.5282 281.5282 32298.368 32298.368 -41.696419 -41.696419 Loop time of 14.0406 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.222 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.808 | 13.808 | 13.808 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056423 | 0.056423 | 0.056423 | 0.0 | 0.40 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.16044 | 0.16044 | 0.16044 | 0.0 | 1.14 Other | | 0.01539 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16402.416 -16402.416 -16475.16 -16475.16 281.5282 281.5282 32298.368 32298.368 -41.696419 -41.696419 3000 -16405.221 -16405.221 -16479.675 -16479.675 288.14533 288.14533 32298.632 32298.632 -564.90436 -564.90436 Loop time of 12.7704 on 1 procs for 1000 steps with 2000 atoms Performance: 6.766 ns/day, 3.547 hours/ns, 78.306 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.401 | 12.401 | 12.401 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076395 | 0.076395 | 0.076395 | 0.0 | 0.60 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.27795 | 0.27795 | 0.27795 | 0.0 | 2.18 Other | | 0.01501 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16405.221 -16405.221 -16479.675 -16479.675 288.14533 288.14533 32298.632 32298.632 -564.90436 -564.90436 4000 -16403.407 -16403.407 -16477.91 -16477.91 288.3351 288.3351 32284.114 32284.114 1089.8995 1089.8995 Loop time of 14.2513 on 1 procs for 1000 steps with 2000 atoms Performance: 6.063 ns/day, 3.959 hours/ns, 70.169 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.008 | 14.008 | 14.008 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064044 | 0.064044 | 0.064044 | 0.0 | 0.45 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16452 | 0.16452 | 0.16452 | 0.0 | 1.15 Other | | 0.01506 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16403.407 -16403.407 -16477.91 -16477.91 288.3351 288.3351 32284.114 32284.114 1089.8995 1089.8995 5000 -16405.821 -16405.821 -16479.143 -16479.143 283.76322 283.76322 32245.605 32245.605 4638.9505 4638.9505 Loop time of 12.7541 on 1 procs for 1000 steps with 2000 atoms Performance: 6.774 ns/day, 3.543 hours/ns, 78.406 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.472 | 12.472 | 12.472 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05989 | 0.05989 | 0.05989 | 0.0 | 0.47 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.20636 | 0.20636 | 0.20636 | 0.0 | 1.62 Other | | 0.01574 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 286.804570057462, Press = -71.3167547463571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16405.821 -16405.821 -16479.143 -16479.143 283.76322 283.76322 32245.605 32245.605 4638.9505 4638.9505 6000 -16403.218 -16403.218 -16479.905 -16479.905 296.78634 296.78634 32275.203 32275.203 1764.2559 1764.2559 Loop time of 12.1178 on 1 procs for 1000 steps with 2000 atoms Performance: 7.130 ns/day, 3.366 hours/ns, 82.523 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.81 | 11.81 | 11.81 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059067 | 0.059067 | 0.059067 | 0.0 | 0.49 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.22336 | 0.22336 | 0.22336 | 0.0 | 1.84 Other | | 0.02528 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.730971732472, Press = -60.757125257875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16403.218 -16403.218 -16479.905 -16479.905 296.78634 296.78634 32275.203 32275.203 1764.2559 1764.2559 7000 -16405.881 -16405.881 -16481.217 -16481.217 291.55971 291.55971 32300.197 32300.197 -883.81381 -883.81381 Loop time of 13.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 6.217 ns/day, 3.860 hours/ns, 71.954 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.557 | 13.557 | 13.557 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071897 | 0.071897 | 0.071897 | 0.0 | 0.52 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.2402 | 0.2402 | 0.2402 | 0.0 | 1.73 Other | | 0.02829 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767215791042, Press = -39.5583038703753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16405.881 -16405.881 -16481.217 -16481.217 291.55971 291.55971 32300.197 32300.197 -883.81381 -883.81381 8000 -16401.231 -16401.231 -16479.03 -16479.03 301.08904 301.08904 32318.096 32318.096 -2349.4204 -2349.4204 Loop time of 14.9648 on 1 procs for 1000 steps with 2000 atoms Performance: 5.774 ns/day, 4.157 hours/ns, 66.823 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.637 | 14.637 | 14.637 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12488 | 0.12488 | 0.12488 | 0.0 | 0.83 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 1.16 Other | | 0.02845 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.652427609027, Press = -17.8155211913663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16401.231 -16401.231 -16479.03 -16479.03 301.08904 301.08904 32318.096 32318.096 -2349.4204 -2349.4204 9000 -16404.108 -16404.108 -16479.428 -16479.428 291.49566 291.49566 32303.109 32303.109 -925.10746 -925.10746 Loop time of 14.6262 on 1 procs for 1000 steps with 2000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.370 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.33 | 14.33 | 14.33 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059217 | 0.059217 | 0.059217 | 0.0 | 0.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22192 | 0.22192 | 0.22192 | 0.0 | 1.52 Other | | 0.01524 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016463623203, Press = -0.304765669494753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16404.108 -16404.108 -16479.428 -16479.428 291.49566 291.49566 32303.109 32303.109 -925.10746 -925.10746 10000 -16403.648 -16403.648 -16477.626 -16477.626 286.30218 286.30218 32268.872 32268.872 2515.492 2515.492 Loop time of 16.5999 on 1 procs for 1000 steps with 2000 atoms Performance: 5.205 ns/day, 4.611 hours/ns, 60.241 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.143 | 16.143 | 16.143 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098023 | 0.098023 | 0.098023 | 0.0 | 0.59 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.32581 | 0.32581 | 0.32581 | 0.0 | 1.96 Other | | 0.0333 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.032632846827, Press = 0.492549483895204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16403.648 -16403.648 -16477.626 -16477.626 286.30218 286.30218 32268.872 32268.872 2515.492 2515.492 11000 -16405.893 -16405.893 -16481.244 -16481.244 291.61758 291.61758 32250.18 32250.18 4064.1403 4064.1403 Loop time of 15.6529 on 1 procs for 1000 steps with 2000 atoms Performance: 5.520 ns/day, 4.348 hours/ns, 63.886 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060154 | 0.060154 | 0.060154 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 2.24 Other | | 0.04157 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336048 ave 336048 max 336048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336048 Ave neighs/atom = 168.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91091721549, Press = -9.89378380090589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16405.893 -16405.893 -16481.244 -16481.244 291.61758 291.61758 32250.18 32250.18 4064.1403 4064.1403 12000 -16404.461 -16404.461 -16480.04 -16480.04 292.50148 292.50148 32295.552 32295.552 -342.80999 -342.80999 Loop time of 12.4124 on 1 procs for 1000 steps with 2000 atoms Performance: 6.961 ns/day, 3.448 hours/ns, 80.565 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.152 | 12.152 | 12.152 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058855 | 0.058855 | 0.058855 | 0.0 | 0.47 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18635 | 0.18635 | 0.18635 | 0.0 | 1.50 Other | | 0.0152 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.578109824233, Press = -11.1780063655424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16404.461 -16404.461 -16480.04 -16480.04 292.50148 292.50148 32295.552 32295.552 -342.80999 -342.80999 13000 -16403.704 -16403.704 -16478.683 -16478.683 290.17652 290.17652 32306.52 32306.52 -1297.9031 -1297.9031 Loop time of 11.756 on 1 procs for 1000 steps with 2000 atoms Performance: 7.349 ns/day, 3.266 hours/ns, 85.063 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.504 | 11.504 | 11.504 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071154 | 0.071154 | 0.071154 | 0.0 | 0.61 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.15306 | 0.15306 | 0.15306 | 0.0 | 1.30 Other | | 0.02793 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.676656952143, Press = -6.79483175898226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16403.704 -16403.704 -16478.683 -16478.683 290.17652 290.17652 32306.52 32306.52 -1297.9031 -1297.9031 14000 -16402.239 -16402.239 -16479.651 -16479.651 299.59271 299.59271 32307.472 32307.472 -1410.9161 -1410.9161 Loop time of 13.7191 on 1 procs for 1000 steps with 2000 atoms Performance: 6.298 ns/day, 3.811 hours/ns, 72.891 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.41 | 13.41 | 13.41 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093133 | 0.093133 | 0.093133 | 0.0 | 0.68 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1878 | 0.1878 | 0.1878 | 0.0 | 1.37 Other | | 0.02777 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.561378413292, Press = -4.16254390455039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16402.239 -16402.239 -16479.651 -16479.651 299.59271 299.59271 32307.472 32307.472 -1410.9161 -1410.9161 15000 -16409.72 -16409.72 -16480.857 -16480.857 275.30968 275.30968 32283.802 32283.802 650.3433 650.3433 Loop time of 14.2097 on 1 procs for 1000 steps with 2000 atoms Performance: 6.080 ns/day, 3.947 hours/ns, 70.375 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096403 | 0.096403 | 0.096403 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2243 | 0.2243 | 0.2243 | 0.0 | 1.58 Other | | 0.02815 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.46337823851, Press = -0.875852811632138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16409.72 -16409.72 -16480.857 -16480.857 275.30968 275.30968 32283.802 32283.802 650.3433 650.3433 16000 -16402.653 -16402.653 -16477.173 -16477.173 288.40109 288.40109 32238.421 32238.421 5557.6603 5557.6603 Loop time of 13.2865 on 1 procs for 1000 steps with 2000 atoms Performance: 6.503 ns/day, 3.691 hours/ns, 75.265 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14514 | 0.14514 | 0.14514 | 0.0 | 1.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25449 | 0.25449 | 0.25449 | 0.0 | 1.92 Other | | 0.03354 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336024 ave 336024 max 336024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336024 Ave neighs/atom = 168.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.367179402613, Press = -2.86616982276809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16402.653 -16402.653 -16477.173 -16477.173 288.40109 288.40109 32238.421 32238.421 5557.6603 5557.6603 17000 -16407.33 -16407.33 -16480.602 -16480.602 283.57083 283.57083 32283.582 32283.582 751.84908 751.84908 Loop time of 13.291 on 1 procs for 1000 steps with 2000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.239 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.949 | 12.949 | 12.949 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098342 | 0.098342 | 0.098342 | 0.0 | 0.74 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22797 | 0.22797 | 0.22797 | 0.0 | 1.72 Other | | 0.01569 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.388497504394, Press = -6.95870765765452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16407.33 -16407.33 -16480.602 -16480.602 283.57083 283.57083 32283.582 32283.582 751.84908 751.84908 18000 -16403.32 -16403.32 -16480.071 -16480.071 297.03325 297.03325 32312.573 32312.573 -1939.7215 -1939.7215 Loop time of 14.2151 on 1 procs for 1000 steps with 2000 atoms Performance: 6.078 ns/day, 3.949 hours/ns, 70.348 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.803 | 13.803 | 13.803 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27971 | 0.27971 | 0.27971 | 0.0 | 1.97 Other | | 0.02845 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.335639868296, Press = -5.59414257096752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16403.32 -16403.32 -16480.071 -16480.071 297.03325 297.03325 32312.573 32312.573 -1939.7215 -1939.7215 19000 -16406.411 -16406.411 -16481.86 -16481.86 291.99542 291.99542 32312.445 32312.445 -2192.2707 -2192.2707 Loop time of 16.106 on 1 procs for 1000 steps with 2000 atoms Performance: 5.364 ns/day, 4.474 hours/ns, 62.089 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.702 | 15.702 | 15.702 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080455 | 0.080455 | 0.080455 | 0.0 | 0.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29485 | 0.29485 | 0.29485 | 0.0 | 1.83 Other | | 0.02847 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.261833115146, Press = -2.78186992618212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16406.411 -16406.411 -16481.86 -16481.86 291.99542 291.99542 32312.445 32312.445 -2192.2707 -2192.2707 20000 -16403.078 -16403.078 -16480.574 -16480.574 299.9168 299.9168 32295.132 32295.132 -195.24185 -195.24185 Loop time of 12.8951 on 1 procs for 1000 steps with 2000 atoms Performance: 6.700 ns/day, 3.582 hours/ns, 77.549 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24331 | 0.24331 | 0.24331 | 0.0 | 1.89 Other | | 0.04417 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.297474969333, Press = -1.20939722024085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16403.078 -16403.078 -16480.574 -16480.574 299.9168 299.9168 32295.132 32295.132 -195.24185 -195.24185 21000 -16405.151 -16405.151 -16479.848 -16479.848 289.08346 289.08346 32263.532 32263.532 2860.1926 2860.1926 Loop time of 14.226 on 1 procs for 1000 steps with 2000 atoms Performance: 6.073 ns/day, 3.952 hours/ns, 70.294 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.941 | 13.941 | 13.941 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081435 | 0.081435 | 0.081435 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 1.32 Other | | 0.0159 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336036 ave 336036 max 336036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336036 Ave neighs/atom = 168.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.182052962119, Press = 0.107755084908354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16405.151 -16405.151 -16479.848 -16479.848 289.08346 289.08346 32263.532 32263.532 2860.1926 2860.1926 22000 -16405.629 -16405.629 -16481.448 -16481.448 293.42675 293.42675 32250.782 32250.782 3968.5326 3968.5326 Loop time of 11.1539 on 1 procs for 1000 steps with 2000 atoms Performance: 7.746 ns/day, 3.098 hours/ns, 89.655 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084175 | 0.084175 | 0.084175 | 0.0 | 0.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21658 | 0.21658 | 0.21658 | 0.0 | 1.94 Other | | 0.02546 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.174224193623, Press = -3.96266540041962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16405.629 -16405.629 -16481.448 -16481.448 293.42675 293.42675 32250.782 32250.782 3968.5326 3968.5326 23000 -16402.155 -16402.155 -16478.966 -16478.966 297.26477 297.26477 32297.902 32297.902 -391.01963 -391.01963 Loop time of 12.6182 on 1 procs for 1000 steps with 2000 atoms Performance: 6.847 ns/day, 3.505 hours/ns, 79.250 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.271 | 12.271 | 12.271 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081871 | 0.081871 | 0.081871 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20936 | 0.20936 | 0.20936 | 0.0 | 1.66 Other | | 0.05567 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.104922375329, Press = -4.99530320643674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16402.155 -16402.155 -16478.966 -16478.966 297.26477 297.26477 32297.902 32297.902 -391.01963 -391.01963 24000 -16404.087 -16404.087 -16478.589 -16478.589 288.32877 288.32877 32309.785 32309.785 -1560.4659 -1560.4659 Loop time of 14.511 on 1 procs for 1000 steps with 2000 atoms Performance: 5.954 ns/day, 4.031 hours/ns, 68.913 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077817 | 0.077817 | 0.077817 | 0.0 | 0.54 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23912 | 0.23912 | 0.23912 | 0.0 | 1.65 Other | | 0.01515 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.159049622107, Press = -3.38490540363349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16404.087 -16404.087 -16478.589 -16478.589 288.32877 288.32877 32309.785 32309.785 -1560.4659 -1560.4659 25000 -16408.527 -16408.527 -16482.377 -16482.377 285.80672 285.80672 32311.515 32311.515 -2122.3552 -2122.3552 Loop time of 14.1609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.101 ns/day, 3.934 hours/ns, 70.617 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085543 | 0.085543 | 0.085543 | 0.0 | 0.60 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2457 | 0.2457 | 0.2457 | 0.0 | 1.74 Other | | 0.01569 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.165811898681, Press = -1.20695119120365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16408.527 -16408.527 -16482.377 -16482.377 285.80672 285.80672 32311.515 32311.515 -2122.3552 -2122.3552 26000 -16403.096 -16403.096 -16481.058 -16481.058 301.72215 301.72215 32289.561 32289.561 259.39895 259.39895 Loop time of 13.9593 on 1 procs for 1000 steps with 2000 atoms Performance: 6.189 ns/day, 3.878 hours/ns, 71.637 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.646 | 13.646 | 13.646 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.73 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.19658 | 0.19658 | 0.19658 | 0.0 | 1.41 Other | | 0.01527 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336002 ave 336002 max 336002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336002 Ave neighs/atom = 168.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.099448237985, Press = -0.660400680387913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16403.096 -16403.096 -16481.058 -16481.058 301.72215 301.72215 32289.561 32289.561 259.39895 259.39895 27000 -16404.037 -16404.037 -16479.547 -16479.547 292.23122 292.23122 32264.841 32264.841 2860.2886 2860.2886 Loop time of 12.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 6.734 ns/day, 3.564 hours/ns, 77.946 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.51 | 12.51 | 12.51 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063288 | 0.063288 | 0.063288 | 0.0 | 0.49 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.21046 | 0.21046 | 0.21046 | 0.0 | 1.64 Other | | 0.04599 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.105076606358, Press = -1.54506612437051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16404.037 -16404.037 -16479.547 -16479.547 292.23122 292.23122 32264.841 32264.841 2860.2886 2860.2886 28000 -16406.543 -16406.543 -16480.461 -16480.461 286.07078 286.07078 32277.652 32277.652 1463.3835 1463.3835 Loop time of 12.1124 on 1 procs for 1000 steps with 2000 atoms Performance: 7.133 ns/day, 3.365 hours/ns, 82.560 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.801 | 11.801 | 11.801 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077005 | 0.077005 | 0.077005 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20091 | 0.20091 | 0.20091 | 0.0 | 1.66 Other | | 0.03358 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336006 ave 336006 max 336006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336006 Ave neighs/atom = 168.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.077537306248, Press = -3.56081034122699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16406.543 -16406.543 -16480.461 -16480.461 286.07078 286.07078 32277.652 32277.652 1463.3835 1463.3835 29000 -16402.574 -16402.574 -16479.597 -16479.597 298.08591 298.08591 32314.563 32314.563 -2047.2615 -2047.2615 Loop time of 10.1317 on 1 procs for 1000 steps with 2000 atoms Performance: 8.528 ns/day, 2.814 hours/ns, 98.700 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9089 | 9.9089 | 9.9089 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060666 | 0.060666 | 0.060666 | 0.0 | 0.60 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14707 | 0.14707 | 0.14707 | 0.0 | 1.45 Other | | 0.01505 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.147168367231, Press = -3.92115118864058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16402.574 -16402.574 -16479.597 -16479.597 298.08591 298.08591 32314.563 32314.563 -2047.2615 -2047.2615 30000 -16403.625 -16403.625 -16480.688 -16480.688 298.24331 298.24331 32321.875 32321.875 -2882.745 -2882.745 Loop time of 8.28336 on 1 procs for 1000 steps with 2000 atoms Performance: 10.431 ns/day, 2.301 hours/ns, 120.724 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0768 | 8.0768 | 8.0768 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045541 | 0.045541 | 0.045541 | 0.0 | 0.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 1.76 Other | | 0.01505 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.25763138143, Press = -1.52498020166119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16403.625 -16403.625 -16480.688 -16480.688 298.24331 298.24331 32321.875 32321.875 -2882.745 -2882.745 31000 -16403.007 -16403.007 -16481.318 -16481.318 303.07114 303.07114 32298.242 32298.242 -634.99028 -634.99028 Loop time of 10.7228 on 1 procs for 1000 steps with 2000 atoms Performance: 8.058 ns/day, 2.979 hours/ns, 93.260 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058005 | 0.058005 | 0.058005 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18303 | 0.18303 | 0.18303 | 0.0 | 1.71 Other | | 0.02757 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.310783919613, Press = -0.657879101129555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16403.007 -16403.007 -16481.318 -16481.318 303.07114 303.07114 32298.242 32298.242 -634.99028 -634.99028 32000 -16404.972 -16404.972 -16480.875 -16480.875 293.75141 293.75141 32287.125 32287.125 427.60837 427.60837 Loop time of 10.0859 on 1 procs for 1000 steps with 2000 atoms Performance: 8.566 ns/day, 2.802 hours/ns, 99.148 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8287 | 9.8287 | 9.8287 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046084 | 0.046084 | 0.046084 | 0.0 | 0.46 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19623 | 0.19623 | 0.19623 | 0.0 | 1.95 Other | | 0.0149 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.329746118732, Press = -1.53223263164069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16404.972 -16404.972 -16480.875 -16480.875 293.75141 293.75141 32287.125 32287.125 427.60837 427.60837 33000 -16403.972 -16403.972 -16477.491 -16477.491 284.52918 284.52918 32289.97 32289.97 534.03133 534.03133 Loop time of 10.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.246 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088813 | 0.088813 | 0.088813 | 0.0 | 0.81 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26674 | 0.26674 | 0.26674 | 0.0 | 2.43 Other | | 0.02957 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.458794434394, Press = -1.28293796616465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16403.972 -16403.972 -16477.491 -16477.491 284.52918 284.52918 32289.97 32289.97 534.03133 534.03133 34000 -16401.2 -16401.2 -16477.977 -16477.977 297.13809 297.13809 32289.569 32289.569 595.0296 595.0296 Loop time of 10.5248 on 1 procs for 1000 steps with 2000 atoms Performance: 8.209 ns/day, 2.924 hours/ns, 95.014 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055627 | 0.055627 | 0.055627 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 1.53 Other | | 0.04633 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336004 ave 336004 max 336004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336004 Ave neighs/atom = 168.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.491693455549, Press = -1.44785480296583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16401.2 -16401.2 -16477.977 -16477.977 297.13809 297.13809 32289.569 32289.569 595.0296 595.0296 35000 -16405.229 -16405.229 -16480.275 -16480.275 290.43573 290.43573 32297.525 32297.525 -599.71197 -599.71197 Loop time of 11.0264 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.691 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.711 | 10.711 | 10.711 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11069 | 0.11069 | 0.11069 | 0.0 | 1.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18891 | 0.18891 | 0.18891 | 0.0 | 1.71 Other | | 0.01534 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.558195510363, Press = -2.12924848645082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16405.229 -16405.229 -16480.275 -16480.275 290.43573 290.43573 32297.525 32297.525 -599.71197 -599.71197 36000 -16405.806 -16405.806 -16479.675 -16479.675 285.87859 285.87859 32296.626 32296.626 -438.49049 -438.49049 Loop time of 12.6867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.810 ns/day, 3.524 hours/ns, 78.823 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.331 | 12.331 | 12.331 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057956 | 0.057956 | 0.057956 | 0.0 | 0.46 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26446 | 0.26446 | 0.26446 | 0.0 | 2.08 Other | | 0.03278 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336028 ave 336028 max 336028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336028 Ave neighs/atom = 168.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.635707391164, Press = -1.60717533558151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16405.806 -16405.806 -16479.675 -16479.675 285.87859 285.87859 32296.626 32296.626 -438.49049 -438.49049 37000 -16404.006 -16404.006 -16479.906 -16479.906 293.74163 293.74163 32297.657 32297.657 -484.31853 -484.31853 Loop time of 10.2026 on 1 procs for 1000 steps with 2000 atoms Performance: 8.468 ns/day, 2.834 hours/ns, 98.014 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9805 | 9.9805 | 9.9805 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045951 | 0.045951 | 0.045951 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 1.57 Other | | 0.01543 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336020 ave 336020 max 336020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336020 Ave neighs/atom = 168.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.645586095368, Press = -0.328260265553977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16404.006 -16404.006 -16479.906 -16479.906 293.74163 293.74163 32297.657 32297.657 -484.31853 -484.31853 38000 -16400.214 -16400.214 -16478.401 -16478.401 302.59176 302.59176 32269.113 32269.113 2542.0904 2542.0904 Loop time of 11.7123 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.253 hours/ns, 85.381 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045315 | 0.045315 | 0.045315 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 1.35 Other | | 0.01488 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.682298378527, Press = -0.426971974421563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16400.214 -16400.214 -16478.401 -16478.401 302.59176 302.59176 32269.113 32269.113 2542.0904 2542.0904 39000 -16404.663 -16404.663 -16480.084 -16480.084 291.88639 291.88639 32258.782 32258.782 3355.7849 3355.7849 Loop time of 11.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 7.543 ns/day, 3.182 hours/ns, 87.300 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046792 | 0.046792 | 0.046792 | 0.0 | 0.41 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.19681 | 0.19681 | 0.19681 | 0.0 | 1.72 Other | | 0.01551 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768592507931, Press = -2.30090779958405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16404.663 -16404.663 -16480.084 -16480.084 291.88639 291.88639 32258.782 32258.782 3355.7849 3355.7849 40000 -16401.021 -16401.021 -16478.647 -16478.647 300.42043 300.42043 32295.066 32295.066 -18.469852 -18.469852 Loop time of 13.961 on 1 procs for 1000 steps with 2000 atoms Performance: 6.189 ns/day, 3.878 hours/ns, 71.628 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.629 | 13.629 | 13.629 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.77 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20772 | 0.20772 | 0.20772 | 0.0 | 1.49 Other | | 0.01644 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.791563334675, Press = -2.45292804882768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16401.021 -16401.021 -16478.647 -16478.647 300.42043 300.42043 32295.066 32295.066 -18.469852 -18.469852 41000 -16403.772 -16403.772 -16480.165 -16480.165 295.6481 295.6481 32299.25 32299.25 -627.41009 -627.41009 Loop time of 15.4113 on 1 procs for 1000 steps with 2000 atoms Performance: 5.606 ns/day, 4.281 hours/ns, 64.887 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.046 | 15.046 | 15.046 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.73 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.23698 | 0.23698 | 0.23698 | 0.0 | 1.54 Other | | 0.01514 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884126335841, Press = -1.51523010477793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16403.772 -16403.772 -16480.165 -16480.165 295.6481 295.6481 32299.25 32299.25 -627.41009 -627.41009 42000 -16399.658 -16399.658 -16477.565 -16477.565 301.5087 301.5087 32297.205 32297.205 -60.195668 -60.195668 Loop time of 9.71626 on 1 procs for 1000 steps with 2000 atoms Performance: 8.892 ns/day, 2.699 hours/ns, 102.920 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4812 | 9.4812 | 9.4812 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071608 | 0.071608 | 0.071608 | 0.0 | 0.74 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 1.52 Other | | 0.01535 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.928544004224, Press = -1.24629330870567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16399.658 -16399.658 -16477.565 -16477.565 301.5087 301.5087 32297.205 32297.205 -60.195668 -60.195668 43000 -16405.423 -16405.423 -16478.233 -16478.233 281.78398 281.78398 32289.471 32289.471 448.48878 448.48878 Loop time of 12.767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.767 ns/day, 3.546 hours/ns, 78.327 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11631 | 0.11631 | 0.11631 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27153 | 0.27153 | 0.27153 | 0.0 | 2.13 Other | | 0.01559 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.960292643356, Press = -1.05030079731759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16405.423 -16405.423 -16478.233 -16478.233 281.78398 281.78398 32289.471 32289.471 448.48878 448.48878 44000 -16402.465 -16402.465 -16479.083 -16479.083 296.52016 296.52016 32294.824 32294.824 -55.033281 -55.033281 Loop time of 14.3534 on 1 procs for 1000 steps with 2000 atoms Performance: 6.019 ns/day, 3.987 hours/ns, 69.670 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.936 | 13.936 | 13.936 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27632 | 0.27632 | 0.27632 | 0.0 | 1.93 Other | | 0.02891 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.033396222083, Press = -0.851098518708018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16402.465 -16402.465 -16479.083 -16479.083 296.52016 296.52016 32294.824 32294.824 -55.033281 -55.033281 45000 -16404.829 -16404.829 -16478.921 -16478.921 286.74436 286.74436 32278.292 32278.292 1465.1222 1465.1222 Loop time of 12.8743 on 1 procs for 1000 steps with 2000 atoms Performance: 6.711 ns/day, 3.576 hours/ns, 77.674 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.575 | 12.575 | 12.575 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080316 | 0.080316 | 0.080316 | 0.0 | 0.62 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20359 | 0.20359 | 0.20359 | 0.0 | 1.58 Other | | 0.01578 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.046179760644, Press = -1.3394436365525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16404.829 -16404.829 -16478.921 -16478.921 286.74436 286.74436 32278.292 32278.292 1465.1222 1465.1222 46000 -16403.791 -16403.791 -16479.536 -16479.536 293.13879 293.13879 32286.268 32286.268 687.15953 687.15953 Loop time of 11.5686 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.441 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.337 | 11.337 | 11.337 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046225 | 0.046225 | 0.046225 | 0.0 | 0.40 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 1.40 Other | | 0.02413 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336022 ave 336022 max 336022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336022 Ave neighs/atom = 168.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121252926509, Press = -2.28994133797839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16403.791 -16403.791 -16479.536 -16479.536 293.13879 293.13879 32286.268 32286.268 687.15953 687.15953 47000 -16408.46 -16408.46 -16482.89 -16482.89 288.05115 288.05115 32313.63 32313.63 -2501.9181 -2501.9181 Loop time of 7.43571 on 1 procs for 1000 steps with 2000 atoms Performance: 11.620 ns/day, 2.065 hours/ns, 134.486 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2572 | 7.2572 | 7.2572 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044997 | 0.044997 | 0.044997 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11874 | 0.11874 | 0.11874 | 0.0 | 1.60 Other | | 0.01476 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336016 ave 336016 max 336016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336016 Ave neighs/atom = 168.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.110368570742, Press = -2.56533065283022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16408.46 -16408.46 -16482.89 -16482.89 288.05115 288.05115 32313.63 32313.63 -2501.9181 -2501.9181 48000 -16403.492 -16403.492 -16479.833 -16479.833 295.44966 295.44966 32324.47 32324.47 -3039.2215 -3039.2215 Loop time of 8.21993 on 1 procs for 1000 steps with 2000 atoms Performance: 10.511 ns/day, 2.283 hours/ns, 121.655 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9803 | 7.9803 | 7.9803 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 0.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 2.00 Other | | 0.01612 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336026 ave 336026 max 336026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336026 Ave neighs/atom = 168.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.051861839898, Press = -1.07548962788697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16403.492 -16403.492 -16479.833 -16479.833 295.44966 295.44966 32324.47 32324.47 -3039.2215 -3039.2215 49000 -16404.455 -16404.455 -16479.65 -16479.65 291.01134 291.01134 32295.635 32295.635 -274.02362 -274.02362 Loop time of 8.10313 on 1 procs for 1000 steps with 2000 atoms Performance: 10.663 ns/day, 2.251 hours/ns, 123.409 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8839 | 7.8839 | 7.8839 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045279 | 0.045279 | 0.045279 | 0.0 | 0.56 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 1.96 Other | | 0.01487 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.070390395631, Press = -0.724400849770773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16404.455 -16404.455 -16479.65 -16479.65 291.01134 291.01134 32295.635 32295.635 -274.02362 -274.02362 50000 -16403.939 -16403.939 -16479.08 -16479.08 290.80135 290.80135 32285.663 32285.663 766.62226 766.62226 Loop time of 7.91553 on 1 procs for 1000 steps with 2000 atoms Performance: 10.915 ns/day, 2.199 hours/ns, 126.334 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7376 | 7.7376 | 7.7376 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04487 | 0.04487 | 0.04487 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11837 | 0.11837 | 0.11837 | 0.0 | 1.50 Other | | 0.01465 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.073762031483, Press = -1.05325386243218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16403.939 -16403.939 -16479.08 -16479.08 290.80135 290.80135 32285.663 32285.663 766.62226 766.62226 51000 -16401.021 -16401.021 -16476.892 -16476.892 293.62994 293.62994 32283.659 32283.659 1250.0839 1250.0839 Loop time of 8.33405 on 1 procs for 1000 steps with 2000 atoms Performance: 10.367 ns/day, 2.315 hours/ns, 119.990 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1263 | 8.1263 | 8.1263 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045329 | 0.045329 | 0.045329 | 0.0 | 0.54 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.14737 | 0.14737 | 0.14737 | 0.0 | 1.77 Other | | 0.01499 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336014 ave 336014 max 336014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336014 Ave neighs/atom = 168.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.066757174789, Press = -1.31913476746366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16401.021 -16401.021 -16476.892 -16476.892 293.62994 293.62994 32283.659 32283.659 1250.0839 1250.0839 52000 -16405.054 -16405.054 -16479.961 -16479.961 289.89587 289.89587 32301.83 32301.83 -891.49289 -891.49289 Loop time of 8.14138 on 1 procs for 1000 steps with 2000 atoms Performance: 10.612 ns/day, 2.261 hours/ns, 122.829 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9501 | 7.9501 | 7.9501 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044981 | 0.044981 | 0.044981 | 0.0 | 0.55 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13141 | 0.13141 | 0.13141 | 0.0 | 1.61 Other | | 0.01482 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336030 ave 336030 max 336030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336030 Ave neighs/atom = 168.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.077080928095, Press = -2.28770553189854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16405.054 -16405.054 -16479.961 -16479.961 289.89587 289.89587 32301.83 32301.83 -891.49289 -891.49289 53000 -16402.033 -16402.033 -16477.674 -16477.674 292.73881 292.73881 32338.558 32338.558 -4254.5162 -4254.5162 Loop time of 9.13898 on 1 procs for 1000 steps with 2000 atoms Performance: 9.454 ns/day, 2.539 hours/ns, 109.421 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8874 | 8.8874 | 8.8874 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050415 | 0.050415 | 0.050415 | 0.0 | 0.55 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16012 | 0.16012 | 0.16012 | 0.0 | 1.75 Other | | 0.04099 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336008 ave 336008 max 336008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336008 Ave neighs/atom = 168.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.041665370049, Press = -1.36043783927375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16402.033 -16402.033 -16477.674 -16477.674 292.73881 292.73881 32338.558 32338.558 -4254.5162 -4254.5162 54000 -16399.28 -16399.28 -16478.191 -16478.191 305.39419 305.39419 32305.844 32305.844 -1011.4851 -1011.4851 Loop time of 8.94624 on 1 procs for 1000 steps with 2000 atoms Performance: 9.658 ns/day, 2.485 hours/ns, 111.779 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7339 | 8.7339 | 8.7339 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059789 | 0.059789 | 0.059789 | 0.0 | 0.67 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13676 | 0.13676 | 0.13676 | 0.0 | 1.53 Other | | 0.01578 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336012 ave 336012 max 336012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336012 Ave neighs/atom = 168.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 32293.1356941243 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0