# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.253563612699509*${_u_distance} variable latticeconst_converted equal 5.253563612699509*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00099206 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144997.99128488 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144997.99128488*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144997.99128488 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -240.35654 -240.35654 -371.21264 -371.21264 253.15 253.15 144997.99 144997.99 963.94233 963.94233 1000 -95.072221 -95.072221 -217.59691 -217.59691 237.03232 237.03232 192810.77 192810.77 1272.6916 1272.6916 Loop time of 15.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 5.491 ns/day, 4.371 hours/ns, 63.556 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.951 | 14.951 | 14.951 | 0.0 | 95.02 Neigh | 0.38869 | 0.38869 | 0.38869 | 0.0 | 2.47 Comm | 0.073784 | 0.073784 | 0.073784 | 0.0 | 0.47 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.29557 | 0.29557 | 0.29557 | 0.0 | 1.88 Other | | 0.02479 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 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: 357044 ave 357044 max 357044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357044 Ave neighs/atom = 89.261 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -95.072221 -95.072221 -217.59691 -217.59691 237.03232 237.03232 192810.77 192810.77 1272.6916 1272.6916 2000 -32.854716 -32.854716 -163.3544 -163.3544 252.46049 252.46049 249849.14 249849.14 671.09255 671.09255 Loop time of 11.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.052 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 94.01 Neigh | 0.34909 | 0.34909 | 0.34909 | 0.0 | 2.97 Comm | 0.054788 | 0.054788 | 0.054788 | 0.0 | 0.47 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26331 | 0.26331 | 0.26331 | 0.0 | 2.24 Other | | 0.03649 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5333 ave 5333 max 5333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280480 ave 280480 max 280480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280480 Ave neighs/atom = 70.12 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -32.854716 -32.854716 -163.3544 -163.3544 252.46049 252.46049 249849.14 249849.14 671.09255 671.09255 3000 -3.6515358 -3.6515358 -134.76802 -134.76802 253.65372 253.65372 300811.67 300811.67 418.87169 418.87169 Loop time of 9.84554 on 1 procs for 1000 steps with 4000 atoms Performance: 8.776 ns/day, 2.735 hours/ns, 101.569 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1942 | 9.1942 | 9.1942 | 0.0 | 93.38 Neigh | 0.25253 | 0.25253 | 0.25253 | 0.0 | 2.56 Comm | 0.065341 | 0.065341 | 0.065341 | 0.0 | 0.66 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29682 | 0.29682 | 0.29682 | 0.0 | 3.01 Other | | 0.03656 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231850 ave 231850 max 231850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231850 Ave neighs/atom = 57.9625 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.381 | 5.381 | 5.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3.6515358 -3.6515358 -134.76802 -134.76802 253.65372 253.65372 300811.67 300811.67 418.87169 418.87169 4000 16.15561 16.15561 -114.5647 -114.5647 252.88731 252.88731 355733.45 355733.45 315.51206 315.51206 Loop time of 12.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 7.044 ns/day, 3.407 hours/ns, 81.532 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 92.36 Neigh | 0.36753 | 0.36753 | 0.36753 | 0.0 | 3.00 Comm | 0.066009 | 0.066009 | 0.066009 | 0.0 | 0.54 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.46164 | 0.46164 | 0.46164 | 0.0 | 3.76 Other | | 0.04144 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196890 ave 196890 max 196890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196890 Ave neighs/atom = 49.2225 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.381 | 5.381 | 5.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 16.15561 16.15561 -114.5647 -114.5647 252.88731 252.88731 355733.45 355733.45 315.51206 315.51206 5000 31.425313 31.425313 -99.105072 -99.105072 252.51988 252.51988 417026.86 417026.86 252.84111 252.84111 Loop time of 8.95488 on 1 procs for 1000 steps with 4000 atoms Performance: 9.648 ns/day, 2.487 hours/ns, 111.671 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2735 | 8.2735 | 8.2735 | 0.0 | 92.39 Neigh | 0.27513 | 0.27513 | 0.27513 | 0.0 | 3.07 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 1.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27036 | 0.27036 | 0.27036 | 0.0 | 3.02 Other | | 0.03508 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167332 ave 167332 max 167332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167332 Ave neighs/atom = 41.833 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.380847666166, Press = 256.22467473669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 31.425313 31.425313 -99.105072 -99.105072 252.51988 252.51988 417026.86 417026.86 252.84111 252.84111 6000 47.799674 47.799674 -84.628201 -84.628201 256.19071 256.19071 488104.94 488104.94 228.20387 228.20387 Loop time of 6.109 on 1 procs for 1000 steps with 4000 atoms Performance: 14.143 ns/day, 1.697 hours/ns, 163.693 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5393 | 5.5393 | 5.5393 | 0.0 | 90.67 Neigh | 0.2229 | 0.2229 | 0.2229 | 0.0 | 3.65 Comm | 0.044026 | 0.044026 | 0.044026 | 0.0 | 0.72 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2795 | 0.2795 | 0.2795 | 0.0 | 4.58 Other | | 0.02325 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023 ave 4023 max 4023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143188 ave 143188 max 143188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143188 Ave neighs/atom = 35.797 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.259206554117, Press = 240.834299073295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 47.799674 47.799674 -84.628201 -84.628201 256.19071 256.19071 488104.94 488104.94 228.20387 228.20387 7000 57.187409 57.187409 -73.625114 -73.625114 253.0657 253.0657 569847.59 569847.59 185.16485 185.16485 Loop time of 8.40666 on 1 procs for 1000 steps with 4000 atoms Performance: 10.278 ns/day, 2.335 hours/ns, 118.953 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6441 | 7.6441 | 7.6441 | 0.0 | 90.93 Neigh | 0.25289 | 0.25289 | 0.25289 | 0.0 | 3.01 Comm | 0.041682 | 0.041682 | 0.041682 | 0.0 | 0.50 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.42767 | 0.42767 | 0.42767 | 0.0 | 5.09 Other | | 0.04028 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123050 ave 123050 max 123050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123050 Ave neighs/atom = 30.7625 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.121101769908, Press = 222.480991673558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 57.187409 57.187409 -73.625114 -73.625114 253.0657 253.0657 569847.59 569847.59 185.16485 185.16485 8000 66.6789 66.6789 -63.498236 -63.498236 251.8365 251.8365 663642.47 663642.47 168.96061 168.96061 Loop time of 5.39411 on 1 procs for 1000 steps with 4000 atoms Performance: 16.017 ns/day, 1.498 hours/ns, 185.388 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7171 | 4.7171 | 4.7171 | 0.0 | 87.45 Neigh | 0.18975 | 0.18975 | 0.18975 | 0.0 | 3.52 Comm | 0.064314 | 0.064314 | 0.064314 | 0.0 | 1.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.40118 | 0.40118 | 0.40118 | 0.0 | 7.44 Other | | 0.02169 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3500 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105874 ave 105874 max 105874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105874 Ave neighs/atom = 26.4685 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.100566510577, Press = 205.632776619027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 66.6789 66.6789 -63.498236 -63.498236 251.8365 251.8365 663642.47 663642.47 168.96061 168.96061 9000 75.627646 75.627646 -56.759695 -56.759695 256.11229 256.11229 776252.92 776252.92 141.28719 141.28719 Loop time of 4.75253 on 1 procs for 1000 steps with 4000 atoms Performance: 18.180 ns/day, 1.320 hours/ns, 210.414 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1714 | 4.1714 | 4.1714 | 0.0 | 87.77 Neigh | 0.16073 | 0.16073 | 0.16073 | 0.0 | 3.38 Comm | 0.048841 | 0.048841 | 0.048841 | 0.0 | 1.03 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33633 | 0.33633 | 0.33633 | 0.0 | 7.08 Other | | 0.03522 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91380 ave 91380 max 91380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91380 Ave neighs/atom = 22.845 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.096385101159, Press = 192.976922882865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 75.627646 75.627646 -56.759695 -56.759695 256.11229 256.11229 776252.92 776252.92 141.28719 141.28719 10000 81.839451 81.839451 -49.461297 -49.461297 254.0102 254.0102 907702.61 907702.61 121.04467 121.04467 Loop time of 3.73977 on 1 procs for 1000 steps with 4000 atoms Performance: 23.103 ns/day, 1.039 hours/ns, 267.396 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2593 | 3.2593 | 3.2593 | 0.0 | 87.15 Neigh | 0.15153 | 0.15153 | 0.15153 | 0.0 | 4.05 Comm | 0.060594 | 0.060594 | 0.060594 | 0.0 | 1.62 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.24663 | 0.24663 | 0.24663 | 0.0 | 6.59 Other | | 0.02162 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79204 ave 79204 max 79204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79204 Ave neighs/atom = 19.801 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.137576929058, Press = 181.215613937232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 81.839451 81.839451 -49.461297 -49.461297 254.0102 254.0102 907702.61 907702.61 121.04467 121.04467 11000 84.124285 84.124285 -43.46324 -43.46324 246.82672 246.82672 1062103.6 1062103.6 100.15008 100.15008 Loop time of 3.83417 on 1 procs for 1000 steps with 4000 atoms Performance: 22.534 ns/day, 1.065 hours/ns, 260.813 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3019 | 3.3019 | 3.3019 | 0.0 | 86.12 Neigh | 0.15403 | 0.15403 | 0.15403 | 0.0 | 4.02 Comm | 0.032891 | 0.032891 | 0.032891 | 0.0 | 0.86 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.32409 | 0.32409 | 0.32409 | 0.0 | 8.45 Other | | 0.02117 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2868 ave 2868 max 2868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68140 ave 68140 max 68140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68140 Ave neighs/atom = 17.035 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.256670143473, Press = 170.414935113307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.422 | 5.422 | 5.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 84.124285 84.124285 -43.46324 -43.46324 246.82672 246.82672 1062103.6 1062103.6 100.15008 100.15008 12000 92.116547 92.116547 -37.817823 -37.817823 251.36685 251.36685 1243992.8 1243992.8 92.696089 92.696089 Loop time of 2.99286 on 1 procs for 1000 steps with 4000 atoms Performance: 28.869 ns/day, 0.831 hours/ns, 334.128 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5193 | 2.5193 | 2.5193 | 0.0 | 84.18 Neigh | 0.12723 | 0.12723 | 0.12723 | 0.0 | 4.25 Comm | 0.044932 | 0.044932 | 0.044932 | 0.0 | 1.50 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.27977 | 0.27977 | 0.27977 | 0.0 | 9.35 Other | | 0.02154 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2642 ave 2642 max 2642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58614 ave 58614 max 58614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58614 Ave neighs/atom = 14.6535 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176899437608, Press = 160.57695694794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.43 | 5.43 | 5.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 92.116547 92.116547 -37.817823 -37.817823 251.36685 251.36685 1243992.8 1243992.8 92.696089 92.696089 13000 97.526178 97.526178 -32.866092 -32.866092 252.25269 252.25269 1457613.9 1457613.9 84.791956 84.791956 Loop time of 2.83842 on 1 procs for 1000 steps with 4000 atoms Performance: 30.440 ns/day, 0.788 hours/ns, 352.309 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.312 | 2.312 | 2.312 | 0.0 | 81.45 Neigh | 0.14827 | 0.14827 | 0.14827 | 0.0 | 5.22 Comm | 0.029826 | 0.029826 | 0.029826 | 0.0 | 1.05 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31527 | 0.31527 | 0.31527 | 0.0 | 11.11 Other | | 0.03305 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2465 ave 2465 max 2465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50562 ave 50562 max 50562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50562 Ave neighs/atom = 12.6405 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.063780578786, Press = 151.507019702449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 97.526178 97.526178 -32.866092 -32.866092 252.25269 252.25269 1457613.9 1457613.9 84.791956 84.791956 14000 103.40796 103.40796 -27.832208 -27.832208 253.893 253.893 1710066.8 1710066.8 70.74055 70.74055 Loop time of 2.62392 on 1 procs for 1000 steps with 4000 atoms Performance: 32.928 ns/day, 0.729 hours/ns, 381.109 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.083 | 2.083 | 2.083 | 0.0 | 79.39 Neigh | 0.15002 | 0.15002 | 0.15002 | 0.0 | 5.72 Comm | 0.042917 | 0.042917 | 0.042917 | 0.0 | 1.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31498 | 0.31498 | 0.31498 | 0.0 | 12.00 Other | | 0.03291 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 10.85 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934048197843, Press = 143.187123914494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.448 | 5.448 | 5.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 103.40796 103.40796 -27.832208 -27.832208 253.893 253.893 1710066.8 1710066.8 70.74055 70.74055 15000 107.93725 107.93725 -23.433657 -23.433657 254.14593 254.14593 2012380.9 2012380.9 62.697707 62.697707 Loop time of 2.68349 on 1 procs for 1000 steps with 4000 atoms Performance: 32.197 ns/day, 0.745 hours/ns, 372.649 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1519 | 2.1519 | 2.1519 | 0.0 | 80.19 Neigh | 0.13956 | 0.13956 | 0.13956 | 0.0 | 5.20 Comm | 0.026633 | 0.026633 | 0.026633 | 0.0 | 0.99 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.32361 | 0.32361 | 0.32361 | 0.0 | 12.06 Other | | 0.04168 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2174 ave 2174 max 2174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36950 ave 36950 max 36950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36950 Ave neighs/atom = 9.2375 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967711468721, Press = 135.658118959471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 107.93725 107.93725 -23.433657 -23.433657 254.14593 254.14593 2012380.9 2012380.9 62.697707 62.697707 16000 109.50982 109.50982 -20.132222 -20.132222 250.80131 250.80131 2367645.3 2367645.3 53.641239 53.641239 Loop time of 2.25987 on 1 procs for 1000 steps with 4000 atoms Performance: 38.232 ns/day, 0.628 hours/ns, 442.503 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7791 | 1.7791 | 1.7791 | 0.0 | 78.72 Neigh | 0.10818 | 0.10818 | 0.10818 | 0.0 | 4.79 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 1.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32741 | 0.32741 | 0.32741 | 0.0 | 14.49 Other | | 0.01968 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31290 ave 31290 max 31290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31290 Ave neighs/atom = 7.8225 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.886927148213, Press = 128.613224712179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 109.50982 109.50982 -20.132222 -20.132222 250.80131 250.80131 2367645.3 2367645.3 53.641239 53.641239 17000 113.53722 113.53722 -17.360469 -17.360469 253.23046 253.23046 2787059.6 2787059.6 44.935261 44.935261 Loop time of 4.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 21.014 ns/day, 1.142 hours/ns, 243.220 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9666 | 2.9666 | 2.9666 | 0.0 | 72.15 Neigh | 0.21886 | 0.21886 | 0.21886 | 0.0 | 5.32 Comm | 0.078267 | 0.078267 | 0.078267 | 0.0 | 1.90 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.82815 | 0.82815 | 0.82815 | 0.0 | 20.14 Other | | 0.01955 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1959 ave 1959 max 1959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26352 ave 26352 max 26352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26352 Ave neighs/atom = 6.588 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.842609871394, Press = 122.069729831798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.492 | 5.492 | 5.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 113.53722 113.53722 -17.360469 -17.360469 253.23046 253.23046 2787059.6 2787059.6 44.935261 44.935261 18000 114.90506 114.90506 -14.996757 -14.996757 251.30387 251.30387 3278557.6 3278557.6 38.495218 38.495218 Loop time of 3.73325 on 1 procs for 1000 steps with 4000 atoms Performance: 23.143 ns/day, 1.037 hours/ns, 267.863 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6758 | 2.6758 | 2.6758 | 0.0 | 71.67 Neigh | 0.1613 | 0.1613 | 0.1613 | 0.0 | 4.32 Comm | 0.099243 | 0.099243 | 0.099243 | 0.0 | 2.66 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.76475 | 0.76475 | 0.76475 | 0.0 | 20.48 Other | | 0.03211 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1850 ave 1850 max 1850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22166 ave 22166 max 22166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22166 Ave neighs/atom = 5.5415 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.89565167254, Press = 115.967380188614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.518 | 5.518 | 5.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 114.90506 114.90506 -14.996757 -14.996757 251.30387 251.30387 3278557.6 3278557.6 38.495218 38.495218 19000 118.5725 118.5725 -12.450159 -12.450159 253.47221 253.47221 3865873.9 3865873.9 34.783177 34.783177 Loop time of 3.54823 on 1 procs for 1000 steps with 4000 atoms Performance: 24.350 ns/day, 0.986 hours/ns, 281.830 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6614 | 2.6614 | 2.6614 | 0.0 | 75.01 Neigh | 0.14624 | 0.14624 | 0.14624 | 0.0 | 4.12 Comm | 0.072763 | 0.072763 | 0.072763 | 0.0 | 2.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.62549 | 0.62549 | 0.62549 | 0.0 | 17.63 Other | | 0.04225 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1731 ave 1731 max 1731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18828 ave 18828 max 18828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18828 Ave neighs/atom = 4.707 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917526754903, Press = 110.359190181116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 118.5725 118.5725 -12.450159 -12.450159 253.47221 253.47221 3865873.9 3865873.9 34.783177 34.783177 20000 118.90615 118.90615 -11.242727 -11.242727 251.78184 251.78184 4558553.1 4558553.1 28.61868 28.61868 Loop time of 1.78073 on 1 procs for 1000 steps with 4000 atoms Performance: 48.519 ns/day, 0.495 hours/ns, 561.566 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2408 | 1.2408 | 1.2408 | 0.0 | 69.68 Neigh | 0.11626 | 0.11626 | 0.11626 | 0.0 | 6.53 Comm | 0.024651 | 0.024651 | 0.024651 | 0.0 | 1.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.37843 | 0.37843 | 0.37843 | 0.0 | 21.25 Other | | 0.02054 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1642 ave 1642 max 1642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16236 ave 16236 max 16236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16236 Ave neighs/atom = 4.059 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902431749896, Press = 105.137687570348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 118.90615 118.90615 -11.242727 -11.242727 251.78184 251.78184 4558553.1 4558553.1 28.61868 28.61868 21000 122.29895 122.29895 -9.5029779 -9.5029779 254.97978 254.97978 5371338.6 5371338.6 25.503755 25.503755 Loop time of 1.37712 on 1 procs for 1000 steps with 4000 atoms Performance: 62.740 ns/day, 0.383 hours/ns, 726.155 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95518 | 0.95518 | 0.95518 | 0.0 | 69.36 Neigh | 0.092402 | 0.092402 | 0.092402 | 0.0 | 6.71 Comm | 0.022371 | 0.022371 | 0.022371 | 0.0 | 1.62 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28514 | 0.28514 | 0.28514 | 0.0 | 20.71 Other | | 0.02198 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1549 ave 1549 max 1549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14006 Ave neighs/atom = 3.5015 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.878233210066, Press = 100.270080385808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.599 | 5.599 | 5.599 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 122.29895 122.29895 -9.5029779 -9.5029779 254.97978 254.97978 5371338.6 5371338.6 25.503755 25.503755 22000 121.69486 121.69486 -8.2716849 -8.2716849 251.4291 251.4291 6331489.4 6331489.4 20.845997 20.845997 Loop time of 1.97604 on 1 procs for 1000 steps with 4000 atoms Performance: 43.724 ns/day, 0.549 hours/ns, 506.062 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.427 | 1.427 | 1.427 | 0.0 | 72.21 Neigh | 0.1269 | 0.1269 | 0.1269 | 0.0 | 6.42 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 1.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3692 | 0.3692 | 0.3692 | 0.0 | 18.68 Other | | 0.03221 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1433 ave 1433 max 1433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11818 ave 11818 max 11818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11818 Ave neighs/atom = 2.9545 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893421760585, Press = 95.7458110399373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.637 | 5.637 | 5.637 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 121.69486 121.69486 -8.2716849 -8.2716849 251.4291 251.4291 6331489.4 6331489.4 20.845997 20.845997 23000 123.42616 123.42616 -6.9263411 -6.9263411 252.17576 252.17576 7468167.8 7468167.8 17.763989 17.763989 Loop time of 1.52562 on 1 procs for 1000 steps with 4000 atoms Performance: 56.633 ns/day, 0.424 hours/ns, 655.472 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87614 | 0.87614 | 0.87614 | 0.0 | 57.43 Neigh | 0.10976 | 0.10976 | 0.10976 | 0.0 | 7.19 Comm | 0.030787 | 0.030787 | 0.030787 | 0.0 | 2.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.49105 | 0.49105 | 0.49105 | 0.0 | 32.19 Other | | 0.01784 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1341 ave 1341 max 1341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10076 ave 10076 max 10076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10076 Ave neighs/atom = 2.519 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918018657423, Press = 91.5442670441244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 123.42616 123.42616 -6.9263411 -6.9263411 252.17576 252.17576 7468167.8 7468167.8 17.763989 17.763989 24000 125.32483 125.32483 -6.130416 -6.130416 254.30909 254.30909 8800805.6 8800805.6 15.422035 15.422035 Loop time of 1.21699 on 1 procs for 1000 steps with 4000 atoms Performance: 70.995 ns/day, 0.338 hours/ns, 821.701 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82903 | 0.82903 | 0.82903 | 0.0 | 68.12 Neigh | 0.095522 | 0.095522 | 0.095522 | 0.0 | 7.85 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 1.50 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25576 | 0.25576 | 0.25576 | 0.0 | 21.02 Other | | 0.0184 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1262 ave 1262 max 1262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8456 ave 8456 max 8456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8456 Ave neighs/atom = 2.114 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.95180569078, Press = 87.6247027009768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 125.32483 125.32483 -6.130416 -6.130416 254.30909 254.30909 8800805.6 8800805.6 15.422035 15.422035 25000 127.20368 127.20368 -5.1601879 -5.1601879 256.06688 256.06688 10372678 10372678 13.203003 13.203003 Loop time of 0.936697 on 1 procs for 1000 steps with 4000 atoms Performance: 92.239 ns/day, 0.260 hours/ns, 1067.581 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58439 | 0.58439 | 0.58439 | 0.0 | 62.39 Neigh | 0.064006 | 0.064006 | 0.064006 | 0.0 | 6.83 Comm | 0.01822 | 0.01822 | 0.01822 | 0.0 | 1.95 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.25102 | 0.25102 | 0.25102 | 0.0 | 26.80 Other | | 0.01902 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1204 ave 1204 max 1204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7224 Ave neighs/atom = 1.806 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.968207226291, Press = 83.9741106996393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.776 | 5.776 | 5.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 127.20368 127.20368 -5.1601879 -5.1601879 256.06688 256.06688 10372678 10372678 13.203003 13.203003 26000 126.46742 126.46742 -4.3547235 -4.3547235 253.08431 253.08431 12219408 12219408 11.212065 11.212065 Loop time of 0.900558 on 1 procs for 1000 steps with 4000 atoms Performance: 95.941 ns/day, 0.250 hours/ns, 1110.423 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5522 | 0.5522 | 0.5522 | 0.0 | 61.32 Neigh | 0.061593 | 0.061593 | 0.061593 | 0.0 | 6.84 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.02 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.25025 | 0.25025 | 0.25025 | 0.0 | 27.79 Other | | 0.01826 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1133 ave 1133 max 1133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6272 Ave neighs/atom = 1.568 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930522281955, Press = 80.5680164357618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 126.46742 126.46742 -4.3547235 -4.3547235 253.08431 253.08431 12219408 12219408 11.212065 11.212065 27000 126.34568 126.34568 -3.6841094 -3.6841094 251.55144 251.55144 14391890 14391890 9.4555233 9.4555233 Loop time of 0.98725 on 1 procs for 1000 steps with 4000 atoms Performance: 87.516 ns/day, 0.274 hours/ns, 1012.915 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58645 | 0.58645 | 0.58645 | 0.0 | 59.40 Neigh | 0.087812 | 0.087812 | 0.087812 | 0.0 | 8.89 Comm | 0.019353 | 0.019353 | 0.019353 | 0.0 | 1.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.27566 | 0.27566 | 0.27566 | 0.0 | 27.92 Other | | 0.0179 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5446 Ave neighs/atom = 1.3615 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942552716451, Press = 77.388772007734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 126.34568 126.34568 -3.6841094 -3.6841094 251.55144 251.55144 14391890 14391890 9.4555233 9.4555233 28000 128.57889 128.57889 -3.0452002 -3.0452002 254.63574 254.63574 16954645 16954645 8.1409484 8.1409484 Loop time of 0.825244 on 1 procs for 1000 steps with 4000 atoms Performance: 104.696 ns/day, 0.229 hours/ns, 1211.763 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44854 | 0.44854 | 0.44854 | 0.0 | 54.35 Neigh | 0.057399 | 0.057399 | 0.057399 | 0.0 | 6.96 Comm | 0.014427 | 0.014427 | 0.014427 | 0.0 | 1.75 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.28863 | 0.28863 | 0.28863 | 0.0 | 34.98 Other | | 0.01619 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4366 Ave neighs/atom = 1.0915 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961664837312, Press = 74.4205925082066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 128.57889 128.57889 -3.0452002 -3.0452002 254.63574 254.63574 16954645 16954645 8.1409484 8.1409484 29000 129.87674 129.87674 -2.7932623 -2.7932623 256.65912 256.65912 19965338 19965338 6.9950978 6.9950978 Loop time of 0.818772 on 1 procs for 1000 steps with 4000 atoms Performance: 105.524 ns/day, 0.227 hours/ns, 1221.341 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45807 | 0.45807 | 0.45807 | 0.0 | 55.95 Neigh | 0.062309 | 0.062309 | 0.062309 | 0.0 | 7.61 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 1.84 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26533 | 0.26533 | 0.26533 | 0.0 | 32.41 Other | | 0.018 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 945 ave 945 max 945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3776 Ave neighs/atom = 0.944 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.962323405918, Press = 71.6436270156476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.138 | 6.138 | 6.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 129.87674 129.87674 -2.7932623 -2.7932623 256.65912 256.65912 19965338 19965338 6.9950978 6.9950978 30000 127.11048 127.11048 -2.246837 -2.246837 250.25051 250.25051 23485796 23485796 5.8142289 5.8142289 Loop time of 0.875359 on 1 procs for 1000 steps with 4000 atoms Performance: 98.702 ns/day, 0.243 hours/ns, 1142.388 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47799 | 0.47799 | 0.47799 | 0.0 | 54.61 Neigh | 0.074772 | 0.074772 | 0.074772 | 0.0 | 8.54 Comm | 0.020805 | 0.020805 | 0.020805 | 0.0 | 2.38 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.27193 | 0.27193 | 0.27193 | 0.0 | 31.07 Other | | 0.02978 | | | 3.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 887 ave 887 max 887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3258 ave 3258 max 3258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3258 Ave neighs/atom = 0.8145 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934421192018, Press = 69.0415978178588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.264 | 6.264 | 6.264 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 127.11048 127.11048 -2.246837 -2.246837 250.25051 250.25051 23485796 23485796 5.8142289 5.8142289 31000 129.19731 129.19731 -2.0083198 -2.0083198 253.82618 253.82618 27626099 27626099 5.0263101 5.0263101 Loop time of 0.907397 on 1 procs for 1000 steps with 4000 atoms Performance: 95.217 ns/day, 0.252 hours/ns, 1102.053 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47242 | 0.47242 | 0.47242 | 0.0 | 52.06 Neigh | 0.11719 | 0.11719 | 0.11719 | 0.0 | 12.92 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 1.70 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.2824 | 0.2824 | 0.2824 | 0.0 | 31.12 Other | | 0.01989 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2746 ave 2746 max 2746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2746 Ave neighs/atom = 0.6865 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.929422105729, Press = 66.603742950045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.402 | 6.402 | 6.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 129.19731 129.19731 -2.0083198 -2.0083198 253.82618 253.82618 27626099 27626099 5.0263101 5.0263101 32000 129.67851 129.67851 -1.5940174 -1.5940174 253.95561 253.95561 32499394 32499394 4.3119667 4.3119667 Loop time of 0.859144 on 1 procs for 1000 steps with 4000 atoms Performance: 100.565 ns/day, 0.239 hours/ns, 1163.949 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46522 | 0.46522 | 0.46522 | 0.0 | 54.15 Neigh | 0.069488 | 0.069488 | 0.069488 | 0.0 | 8.09 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 1.64 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.28897 | 0.28897 | 0.28897 | 0.0 | 33.63 Other | | 0.02129 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 801 ave 801 max 801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2370 ave 2370 max 2370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2370 Ave neighs/atom = 0.5925 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.929994425147, Press = 64.3165302363436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.554 | 6.554 | 6.554 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 129.67851 129.67851 -1.5940174 -1.5940174 253.95561 253.95561 32499394 32499394 4.3119667 4.3119667 33000 128.52103 128.52103 -1.5068941 -1.5068941 251.54784 251.54784 38235864 38235864 3.6151832 3.6151832 Loop time of 0.690723 on 1 procs for 1000 steps with 4000 atoms Performance: 125.086 ns/day, 0.192 hours/ns, 1447.758 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34044 | 0.34044 | 0.34044 | 0.0 | 49.29 Neigh | 0.070362 | 0.070362 | 0.070362 | 0.0 | 10.19 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 1.82 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.25176 | 0.25176 | 0.25176 | 0.0 | 36.45 Other | | 0.01556 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2060 Ave neighs/atom = 0.515 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.937251973517, Press = 62.1682308636771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 128.52103 128.52103 -1.5068941 -1.5068941 251.54784 251.54784 38235864 38235864 3.6151832 3.6151832 34000 128.9022 128.9022 -1.2577973 -1.2577973 251.80335 251.80335 44939653 44939653 3.0512175 3.0512175 Loop time of 0.668863 on 1 procs for 1000 steps with 4000 atoms Performance: 129.174 ns/day, 0.186 hours/ns, 1495.074 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33071 | 0.33071 | 0.33071 | 0.0 | 49.44 Neigh | 0.074435 | 0.074435 | 0.074435 | 0.0 | 11.13 Comm | 0.012778 | 0.012778 | 0.012778 | 0.0 | 1.91 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.23441 | 0.23441 | 0.23441 | 0.0 | 35.05 Other | | 0.01648 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 720 ave 720 max 720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1750 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1750 Ave neighs/atom = 0.4375 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930349863308, Press = 60.1467069402182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 128.9022 128.9022 -1.2577973 -1.2577973 251.80335 251.80335 44939653 44939653 3.0512175 3.0512175 35000 129.40452 129.40452 -1.0460135 -1.0460135 252.36541 252.36541 52800325 52800325 2.6205667 2.6205667 Loop time of 0.671336 on 1 procs for 1000 steps with 4000 atoms Performance: 128.699 ns/day, 0.186 hours/ns, 1489.567 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31954 | 0.31954 | 0.31954 | 0.0 | 47.60 Neigh | 0.08278 | 0.08278 | 0.08278 | 0.0 | 12.33 Comm | 0.012601 | 0.012601 | 0.012601 | 0.0 | 1.88 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.23962 | 0.23962 | 0.23962 | 0.0 | 35.69 Other | | 0.01675 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1402 ave 1402 max 1402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1402 Ave neighs/atom = 0.3505 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932234506789, Press = 58.2430308019708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.235 | 7.235 | 7.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 129.40452 129.40452 -1.0460135 -1.0460135 252.36541 252.36541 52800325 52800325 2.6205667 2.6205667 36000 129.63765 129.63765 -0.89993986 -0.89993986 252.53382 252.53382 62062166 62062166 2.2316369 2.2316369 Loop time of 0.670407 on 1 procs for 1000 steps with 4000 atoms Performance: 128.877 ns/day, 0.186 hours/ns, 1491.631 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30921 | 0.30921 | 0.30921 | 0.0 | 46.12 Neigh | 0.089699 | 0.089699 | 0.089699 | 0.0 | 13.38 Comm | 0.012638 | 0.012638 | 0.012638 | 0.0 | 1.89 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.24192 | 0.24192 | 0.24192 | 0.0 | 36.09 Other | | 0.01689 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1188 Ave neighs/atom = 0.297 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954508335396, Press = 56.4486973655318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.63765 129.63765 -0.89993986 -0.89993986 252.53382 252.53382 62062166 62062166 2.2316369 2.2316369 37000 131.15467 131.15467 -0.76449519 -0.76449519 255.20658 255.20658 72883652 72883652 1.9175751 1.9175751 Loop time of 0.512699 on 1 procs for 1000 steps with 4000 atoms Performance: 168.520 ns/day, 0.142 hours/ns, 1950.462 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22675 | 0.22675 | 0.22675 | 0.0 | 44.23 Neigh | 0.070451 | 0.070451 | 0.070451 | 0.0 | 13.74 Comm | 0.0095358 | 0.0095358 | 0.0095358 | 0.0 | 1.86 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.19431 | 0.19431 | 0.19431 | 0.0 | 37.90 Other | | 0.0116 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1050 Ave neighs/atom = 0.2625 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961778088122, Press = 54.7545933995937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.954 | 7.954 | 7.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.15467 131.15467 -0.76449519 -0.76449519 255.20658 255.20658 72883652 72883652 1.9175751 1.9175751 38000 128.80781 128.80781 -0.6807561 -0.6807561 250.50441 250.50441 85604410 85604410 1.6123672 1.6123672 Loop time of 0.705529 on 1 procs for 1000 steps with 4000 atoms Performance: 122.461 ns/day, 0.196 hours/ns, 1417.376 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30984 | 0.30984 | 0.30984 | 0.0 | 43.92 Neigh | 0.11391 | 0.11391 | 0.11391 | 0.0 | 16.15 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 1.86 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 35.54 Other | | 0.01781 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 595 ave 595 max 595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 838 Ave neighs/atom = 0.2095 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.972933145969, Press = 53.153752326121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.325 | 8.325 | 8.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 128.80781 128.80781 -0.6807561 -0.6807561 250.50441 250.50441 85604410 85604410 1.6123672 1.6123672 39000 130.98789 130.98789 -0.62915138 -0.62915138 254.62209 254.62209 1.0046776e+08 1.0046776e+08 1.3923027 1.3923027 Loop time of 0.682812 on 1 procs for 1000 steps with 4000 atoms Performance: 126.536 ns/day, 0.190 hours/ns, 1464.532 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28704 | 0.28704 | 0.28704 | 0.0 | 42.04 Neigh | 0.12359 | 0.12359 | 0.12359 | 0.0 | 18.10 Comm | 0.013348 | 0.013348 | 0.013348 | 0.0 | 1.95 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.24222 | 0.24222 | 0.24222 | 0.0 | 35.47 Other | | 0.01658 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734 ave 734 max 734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734 Ave neighs/atom = 0.1835 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.97005676955, Press = 51.6390456167671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.836 | 8.836 | 8.836 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 130.98789 130.98789 -0.62915138 -0.62915138 254.62209 254.62209 1.0046776e+08 1.0046776e+08 1.3923027 1.3923027 40000 131.38801 131.38801 -0.52482837 -0.52482837 255.19433 255.19433 1.1791744e+08 1.1791744e+08 1.1989818 1.1989818 Loop time of 0.685926 on 1 procs for 1000 steps with 4000 atoms Performance: 125.961 ns/day, 0.191 hours/ns, 1457.883 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2799 | 0.2799 | 0.2799 | 0.0 | 40.81 Neigh | 0.13371 | 0.13371 | 0.13371 | 0.0 | 19.49 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 1.78 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.24382 | 0.24382 | 0.24382 | 0.0 | 35.55 Other | | 0.01626 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624 Ave neighs/atom = 0.156 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967359512046, Press = 50.2044282729247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.403 | 9.403 | 9.403 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 131.38801 131.38801 -0.52482837 -0.52482837 255.19433 255.19433 1.1791744e+08 1.1791744e+08 1.1989818 1.1989818 41000 129.71849 129.71849 -0.39272328 -0.39272328 251.70897 251.70897 1.3832644e+08 1.3832644e+08 1.0046819 1.0046819 Loop time of 0.66224 on 1 procs for 1000 steps with 4000 atoms Performance: 130.466 ns/day, 0.184 hours/ns, 1510.027 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26014 | 0.26014 | 0.26014 | 0.0 | 39.28 Neigh | 0.14314 | 0.14314 | 0.14314 | 0.0 | 21.61 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 1.73 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.23239 | 0.23239 | 0.23239 | 0.0 | 35.09 Other | | 0.01507 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534 Ave neighs/atom = 0.1335 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.970451802492, Press = 48.8439702307996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 129.71849 129.71849 -0.39272328 -0.39272328 251.70897 251.70897 1.3832644e+08 1.3832644e+08 1.0046819 1.0046819 42000 130.01159 130.01159 -0.42752661 -0.42752661 252.34333 252.34333 1.6219937e+08 1.6219937e+08 0.856181 0.856181 Loop time of 0.640262 on 1 procs for 1000 steps with 4000 atoms Performance: 134.945 ns/day, 0.178 hours/ns, 1561.861 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23669 | 0.23669 | 0.23669 | 0.0 | 36.97 Neigh | 0.15391 | 0.15391 | 0.15391 | 0.0 | 24.04 Comm | 0.015343 | 0.015343 | 0.015343 | 0.0 | 2.40 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.2205 | 0.2205 | 0.2205 | 0.0 | 34.44 Other | | 0.01377 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 498 ave 498 max 498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436 Ave neighs/atom = 0.109 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 162199370.890071 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:02:17