# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.050000011920929*${_u_distance}
variable latticeconst_converted equal 4.050000011920929*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000001192093
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000475168 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1255865992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1255865992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1255865992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1255865992/(1*1*${_u_distance})
variable      V0_metal equal 66430.1255865992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1255865992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1255865992 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 = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.144   -13309.144       -13440       -13440       253.15       253.15    66430.126    66430.126     2103.985     2103.985 
    1000   -13164.542   -13164.542   -13297.622   -13297.622    257.45099    257.45099    67231.226    67231.226    528.76996    528.76996 
Loop time of 40.4762 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.135 ns/day, 11.243 hours/ns, 24.706 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.812     | 39.812     | 39.812     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0736     | 0.0736     | 0.0736     |   0.0 |  0.18
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.5693     | 0.5693     | 0.5693     |   0.0 |  1.41
Other   |            | 0.02159    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13164.542   -13164.542   -13297.622   -13297.622    257.45099    257.45099    67231.226    67231.226    528.76996    528.76996 
    2000   -13177.582   -13177.582   -13305.575   -13305.575    247.61109    247.61109    67253.583    67253.583    -223.1474    -223.1474 
Loop time of 40.0818 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.156 ns/day, 11.134 hours/ns, 24.949 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.536     | 39.536     | 39.536     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14451    | 0.14451    | 0.14451    |   0.0 |  0.36
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.35916    | 0.35916    | 0.35916    |   0.0 |  0.90
Other   |            | 0.04213    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671232 ave 671232 max 671232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671232
Ave neighs/atom = 167.808
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13177.582   -13177.582   -13305.575   -13305.575    247.61109    247.61109    67253.583    67253.583    -223.1474    -223.1474 
    3000   -13168.233   -13168.233    -13301.74    -13301.74    258.27765    258.27765    67303.602    67303.602   -614.75211   -614.75211 
Loop time of 42.0063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.057 ns/day, 11.668 hours/ns, 23.806 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.289     | 41.289     | 41.289     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18569    | 0.18569    | 0.18569    |   0.0 |  0.44
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46926    | 0.46926    | 0.46926    |   0.0 |  1.12
Other   |            | 0.06194    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670744 ave 670744 max 670744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670744
Ave neighs/atom = 167.686
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13168.233   -13168.233    -13301.74    -13301.74    258.27765    258.27765    67303.602    67303.602   -614.75211   -614.75211 
    4000   -13175.746   -13175.746   -13306.951   -13306.951     253.8247     253.8247    67274.735    67274.735   -517.69246   -517.69246 
Loop time of 38.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.225 ns/day, 10.787 hours/ns, 25.752 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.186     | 38.186     | 38.186     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13485    | 0.13485    | 0.13485    |   0.0 |  0.35
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3893     | 0.3893     | 0.3893     |   0.0 |  1.00
Other   |            | 0.1219     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670970 ave 670970 max 670970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670970
Ave neighs/atom = 167.743
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13175.746   -13175.746   -13306.951   -13306.951     253.8247     253.8247    67274.735    67274.735   -517.69246   -517.69246 
    5000   -13170.168   -13170.168   -13301.343   -13301.343    253.76701    253.76701    67225.357    67225.357    227.52702    227.52702 
Loop time of 43.3047 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.995 ns/day, 12.029 hours/ns, 23.092 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.498     | 42.498     | 42.498     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15524    | 0.15524    | 0.15524    |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.48934    | 0.48934    | 0.48934    |   0.0 |  1.13
Other   |            | 0.1624     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671536 ave 671536 max 671536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671536
Ave neighs/atom = 167.884
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 = 255.923802488811, Press = -484.24569677132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13170.168   -13170.168   -13301.343   -13301.343    253.76701    253.76701    67225.357    67225.357    227.52702    227.52702 
    6000   -13174.511   -13174.511   -13304.088   -13304.088    250.67414    250.67414    67127.439    67127.439    1237.1708    1237.1708 
Loop time of 44.7107 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.932 ns/day, 12.420 hours/ns, 22.366 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.957     | 43.957     | 43.957     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17551    | 0.17551    | 0.17551    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51639    | 0.51639    | 0.51639    |   0.0 |  1.15
Other   |            | 0.06204    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671852 ave 671852 max 671852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671852
Ave neighs/atom = 167.963
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 = 252.890626008139, Press = -21.800808284244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13174.511   -13174.511   -13304.088   -13304.088    250.67414    250.67414    67127.439    67127.439    1237.1708    1237.1708 
    7000    -13172.17    -13172.17   -13302.467   -13302.467    252.06856    252.06856    67215.023    67215.023    329.75179    329.75179 
Loop time of 44.0548 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.237 hours/ns, 22.699 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.438     | 43.438     | 43.438     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15516    | 0.15516    | 0.15516    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38935    | 0.38935    | 0.38935    |   0.0 |  0.88
Other   |            | 0.07205    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  673052 ave 673052 max 673052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673052
Ave neighs/atom = 168.263
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 = 253.319289454392, Press = -1.35002508123154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13172.17    -13172.17   -13302.467   -13302.467    252.06856    252.06856    67215.023    67215.023    329.75179    329.75179 
    8000   -13172.183   -13172.183   -13303.672   -13303.672    254.37492    254.37492    67271.857    67271.857   -252.85588   -252.85588 
Loop time of 43.9147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 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    | 43.252     | 43.252     | 43.252     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11541    | 0.11541    | 0.11541    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48526    | 0.48526    | 0.48526    |   0.0 |  1.11
Other   |            | 0.06206    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671740 ave 671740 max 671740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671740
Ave neighs/atom = 167.935
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 = 252.932797762315, Press = -5.54846621132994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13172.183   -13172.183   -13303.672   -13303.672    254.37492    254.37492    67271.857    67271.857   -252.85588   -252.85588 
    9000   -13176.809   -13176.809   -13305.566   -13305.566    249.08776    249.08776    67227.881    67227.881    4.9107946    4.9107946 
Loop time of 41.7661 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.069 ns/day, 11.602 hours/ns, 23.943 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.055     | 41.055     | 41.055     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12523    | 0.12523    | 0.12523    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48448    | 0.48448    | 0.48448    |   0.0 |  1.16
Other   |            | 0.1018     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670798 ave 670798 max 670798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670798
Ave neighs/atom = 167.7
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 = 252.807930142212, Press = -6.75498131187591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13176.809   -13176.809   -13305.566   -13305.566    249.08776    249.08776    67227.881    67227.881    4.9107946    4.9107946 
   10000   -13171.212   -13171.212    -13302.81    -13302.81    254.58612    254.58612    67200.892    67200.892    481.07486    481.07486 
Loop time of 41.4749 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.083 ns/day, 11.521 hours/ns, 24.111 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.907     | 40.907     | 40.907     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11612    | 0.11612    | 0.11612    |   0.0 |  0.28
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.41032    | 0.41032    | 0.41032    |   0.0 |  0.99
Other   |            | 0.04169    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672492 ave 672492 max 672492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672492
Ave neighs/atom = 168.123
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 = 252.607627536388, Press = -1.0157650048636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13171.212   -13171.212    -13302.81    -13302.81    254.58612    254.58612    67200.892    67200.892    481.07486    481.07486 
   11000   -13169.551   -13169.551   -13301.029   -13301.029    254.35345    254.35345    67328.583    67328.583   -842.59375   -842.59375 
Loop time of 39.7401 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.174 ns/day, 11.039 hours/ns, 25.164 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.13      | 39.13      | 39.13      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12485    | 0.12485    | 0.12485    |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44369    | 0.44369    | 0.44369    |   0.0 |  1.12
Other   |            | 0.04171    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672128 ave 672128 max 672128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672128
Ave neighs/atom = 168.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.589639091276, Press = 1.68411866283592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13169.551   -13169.551   -13301.029   -13301.029    254.35345    254.35345    67328.583    67328.583   -842.59375   -842.59375 
   12000   -13173.628   -13173.628   -13303.793   -13303.793    251.81336    251.81336    67338.538    67338.538   -1117.7015   -1117.7015 
Loop time of 37.9803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.275 ns/day, 10.550 hours/ns, 26.329 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.32      | 37.32      | 37.32      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13207    | 0.13207    | 0.13207    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47514    | 0.47514    | 0.47514    |   0.0 |  1.25
Other   |            | 0.05272    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670130 ave 670130 max 670130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670130
Ave neighs/atom = 167.532
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 = 252.887219235017, Press = -5.09628055506959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13173.628   -13173.628   -13303.793   -13303.793    251.81336    251.81336    67338.538    67338.538   -1117.7015   -1117.7015 
   13000    -13166.75    -13166.75    -13301.42    -13301.42    260.52835    260.52835    67280.027    67280.027   -212.63587   -212.63587 
Loop time of 37.394 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.311 ns/day, 10.387 hours/ns, 26.742 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.765     | 36.765     | 36.765     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11536    | 0.11536    | 0.11536    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47155    | 0.47155    | 0.47155    |   0.0 |  1.26
Other   |            | 0.04176    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670476 ave 670476 max 670476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670476
Ave neighs/atom = 167.619
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 = 253.036058310042, Press = -5.16167298012692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13166.75    -13166.75    -13301.42    -13301.42    260.52835    260.52835    67280.027    67280.027   -212.63587   -212.63587 
   14000   -13174.474   -13174.474   -13304.431   -13304.431    251.41021    251.41021     67180.49     67180.49    608.74574    608.74574 
Loop time of 37.0706 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.331 ns/day, 10.297 hours/ns, 26.976 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.387     | 36.387     | 36.387     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11817    | 0.11817    | 0.11817    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48377    | 0.48377    | 0.48377    |   0.0 |  1.31
Other   |            | 0.0819     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670804 ave 670804 max 670804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670804
Ave neighs/atom = 167.701
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.136858901863, Press = -3.44541984351194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13174.474   -13174.474   -13304.431   -13304.431    251.41021    251.41021     67180.49     67180.49    608.74574    608.74574 
   15000   -13174.435   -13174.435   -13304.077   -13304.077     250.8013     250.8013    67203.463    67203.463     399.2756     399.2756 
Loop time of 37.4137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.309 ns/day, 10.393 hours/ns, 26.728 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.904     | 36.904     | 36.904     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074894   | 0.074894   | 0.074894   |   0.0 |  0.20
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.41349    | 0.41349    | 0.41349    |   0.0 |  1.11
Other   |            | 0.02156    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672914 ave 672914 max 672914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672914
Ave neighs/atom = 168.228
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 = 253.196242217706, Press = -1.64447642166054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13174.435   -13174.435   -13304.077   -13304.077     250.8013     250.8013    67203.463    67203.463     399.2756     399.2756 
   16000   -13172.481   -13172.481   -13302.378   -13302.378    251.29411    251.29411     67279.92     67279.92   -366.42091   -366.42091 
Loop time of 36.533 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.365 ns/day, 10.148 hours/ns, 27.373 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.022     | 36.022     | 36.022     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094627   | 0.094627   | 0.094627   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37487    | 0.37487    | 0.37487    |   0.0 |  1.03
Other   |            | 0.04178    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672400 ave 672400 max 672400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672400
Ave neighs/atom = 168.1
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 = 253.039096856637, Press = -1.45196430842929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13172.481   -13172.481   -13302.378   -13302.378    251.29411    251.29411     67279.92     67279.92   -366.42091   -366.42091 
   17000   -13171.423   -13171.423   -13302.944   -13302.944    254.43617    254.43617    67259.312    67259.312   -223.69092   -223.69092 
Loop time of 32.3918 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.667 ns/day, 8.998 hours/ns, 30.872 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.832     | 31.832     | 31.832     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095156   | 0.095156   | 0.095156   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41261    | 0.41261    | 0.41261    |   0.0 |  1.27
Other   |            | 0.05212    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671036 ave 671036 max 671036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671036
Ave neighs/atom = 167.759
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 = 253.095730508392, Press = -4.62877519182346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13171.423   -13171.423   -13302.944   -13302.944    254.43617    254.43617    67259.312    67259.312   -223.69092   -223.69092 
   18000   -13171.366   -13171.366   -13303.258   -13303.258    255.15411    255.15411     67171.08     67171.08    784.61828    784.61828 
Loop time of 31.5391 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.739 ns/day, 8.761 hours/ns, 31.707 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.976     | 30.976     | 30.976     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11532    | 0.11532    | 0.11532    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38623    | 0.38623    | 0.38623    |   0.0 |  1.22
Other   |            | 0.06188    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671390 ave 671390 max 671390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671390
Ave neighs/atom = 167.847
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 = 253.11112248121, Press = -2.55802020874819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13171.366   -13171.366   -13303.258   -13303.258    255.15411    255.15411     67171.08     67171.08    784.61828    784.61828 
   19000   -13171.527   -13171.527   -13305.208   -13305.208    258.61592    258.61592    67168.271    67168.271    753.23874    753.23874 
Loop time of 32.6527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.646 ns/day, 9.070 hours/ns, 30.625 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.163     | 32.163     | 32.163     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094532   | 0.094532   | 0.094532   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37336    | 0.37336    | 0.37336    |   0.0 |  1.14
Other   |            | 0.02167    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672802 ave 672802 max 672802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672802
Ave neighs/atom = 168.201
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 = 253.244728268203, Press = -0.486807061296607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13171.527   -13171.527   -13305.208   -13305.208    258.61592    258.61592    67168.271    67168.271    753.23874    753.23874 
   20000   -13170.424   -13170.424   -13303.389   -13303.389    257.22943    257.22943    67264.193    67264.193   -219.82943   -219.82943 
Loop time of 31.9371 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.705 ns/day, 8.871 hours/ns, 31.312 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.446     | 31.446     | 31.446     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11496    | 0.11496    | 0.11496    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30432    | 0.30432    | 0.30432    |   0.0 |  0.95
Other   |            | 0.07196    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672858 ave 672858 max 672858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672858
Ave neighs/atom = 168.214
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 = 253.212944774766, Press = -0.62620277206287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13170.424   -13170.424   -13303.389   -13303.389    257.22943    257.22943    67264.193    67264.193   -219.82943   -219.82943 
   21000   -13175.154   -13175.154   -13306.108   -13306.108    253.33926    253.33926    67264.332    67264.332   -404.57751   -404.57751 
Loop time of 31.6327 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.731 ns/day, 8.787 hours/ns, 31.613 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.16      | 31.16      | 31.16      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095193   | 0.095193   | 0.095193   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31577    | 0.31577    | 0.31577    |   0.0 |  1.00
Other   |            | 0.06192    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671390 ave 671390 max 671390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671390
Ave neighs/atom = 167.847
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 = 253.197637794527, Press = -1.73187901653335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13175.154   -13175.154   -13306.108   -13306.108    253.33926    253.33926    67264.332    67264.332   -404.57751   -404.57751 
   22000   -13168.915   -13168.915   -13300.323   -13300.323    254.21716    254.21716    67255.062    67255.062    34.360734    34.360734 
Loop time of 36.1712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.389 ns/day, 10.048 hours/ns, 27.646 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.564     | 35.564     | 35.564     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093881   | 0.093881   | 0.093881   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42098    | 0.42098    | 0.42098    |   0.0 |  1.16
Other   |            | 0.09235    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671522 ave 671522 max 671522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671522
Ave neighs/atom = 167.881
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 = 253.269568042061, Press = -2.03319593690476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13168.915   -13168.915   -13300.323   -13300.323    254.21716    254.21716    67255.062    67255.062    34.360734    34.360734 
   23000   -13173.404   -13173.404   -13302.899   -13302.899    250.51634    250.51634    67206.818    67206.818    411.80491    411.80491 
Loop time of 42.7465 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.021 ns/day, 11.874 hours/ns, 23.394 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.996     | 41.996     | 41.996     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11614    | 0.11614    | 0.11614    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.59297    | 0.59297    | 0.59297    |   0.0 |  1.39
Other   |            | 0.04166    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671050 ave 671050 max 671050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671050
Ave neighs/atom = 167.762
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 = 253.310459559649, Press = -0.906578813094207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13173.404   -13173.404   -13302.899   -13302.899    250.51634    250.51634    67206.818    67206.818    411.80491    411.80491 
   24000   -13172.989   -13172.989   -13304.071   -13304.071    253.58639    253.58639    67235.587    67235.587    50.363329    50.363329 
Loop time of 42.4905 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.033 ns/day, 11.803 hours/ns, 23.535 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.623     | 41.623     | 41.623     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19478    | 0.19478    | 0.19478    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.59372    | 0.59372    | 0.59372    |   0.0 |  1.40
Other   |            | 0.07917    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672154 ave 672154 max 672154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672154
Ave neighs/atom = 168.038
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 = 253.384976285948, Press = -0.0614708023758473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13172.989   -13172.989   -13304.071   -13304.071    253.58639    253.58639    67235.587    67235.587    50.363329    50.363329 
   25000   -13175.499   -13175.499   -13306.084   -13306.084    252.62476    252.62476    67346.102    67346.102   -1251.4328   -1251.4328 
Loop time of 41.4567 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.084 ns/day, 11.516 hours/ns, 24.122 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.829     | 40.829     | 40.829     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4619     | 0.4619     | 0.4619     |   0.0 |  1.11
Other   |            | 0.04125    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671506 ave 671506 max 671506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671506
Ave neighs/atom = 167.876
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 = 253.407115629586, Press = -1.1130496854555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13175.499   -13175.499   -13306.084   -13306.084    252.62476    252.62476    67346.102    67346.102   -1251.4328   -1251.4328 
   26000   -13171.748   -13171.748   -13304.585   -13304.585    256.98201    256.98201    67262.953    67262.953   -292.34512   -292.34512 
Loop time of 40.7839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.118 ns/day, 11.329 hours/ns, 24.519 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.004     | 40.004     | 40.004     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16619    | 0.16619    | 0.16619    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55206    | 0.55206    | 0.55206    |   0.0 |  1.35
Other   |            | 0.06155    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670178 ave 670178 max 670178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670178
Ave neighs/atom = 167.544
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 = 253.417928166085, Press = -2.988816221249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13171.748   -13171.748   -13304.585   -13304.585    256.98201    256.98201    67262.953    67262.953   -292.34512   -292.34512 
   27000   -13178.716   -13178.716   -13308.023   -13308.023    250.15213    250.15213    67179.534    67179.534    457.43419    457.43419 
Loop time of 38.9796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.217 ns/day, 10.828 hours/ns, 25.654 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.248     | 38.248     | 38.248     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1969     | 0.1969     | 0.1969     |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43291    | 0.43291    | 0.43291    |   0.0 |  1.11
Other   |            | 0.1016     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671548 ave 671548 max 671548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671548
Ave neighs/atom = 167.887
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 = 253.352170714909, Press = -1.20671477371497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13178.716   -13178.716   -13308.023   -13308.023    250.15213    250.15213    67179.534    67179.534    457.43419    457.43419 
   28000   -13170.188   -13170.188    -13301.62    -13301.62    254.26438    254.26438    67249.479    67249.479    26.173533    26.173533 
Loop time of 41.7068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.585 hours/ns, 23.977 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.077     | 41.077     | 41.077     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1146     | 0.1146     | 0.1146     |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47338    | 0.47338    | 0.47338    |   0.0 |  1.14
Other   |            | 0.04151    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  673136 ave 673136 max 673136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673136
Ave neighs/atom = 168.284
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 = 253.314864548766, Press = -0.917655874170297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13170.188   -13170.188    -13301.62    -13301.62    254.26438    254.26438    67249.479    67249.479    26.173533    26.173533 
   29000   -13173.393   -13173.393   -13303.461   -13303.461    251.62458    251.62458    67286.504    67286.504   -469.46459   -469.46459 
Loop time of 41.398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.087 ns/day, 11.499 hours/ns, 24.156 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.806     | 40.806     | 40.806     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21731    | 0.21731    | 0.21731    |   0.0 |  0.52
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.33285    | 0.33285    | 0.33285    |   0.0 |  0.80
Other   |            | 0.04169    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671470 ave 671470 max 671470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671470
Ave neighs/atom = 167.868
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 = 253.315139482534, Press = -0.952246633349898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13173.393   -13173.393   -13303.461   -13303.461    251.62458    251.62458    67286.504    67286.504   -469.46459   -469.46459 
   30000    -13170.99    -13170.99   -13301.891   -13301.891    253.23561    253.23561    67304.309    67304.309   -529.09711   -529.09711 
Loop time of 38.9728 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.217 ns/day, 10.826 hours/ns, 25.659 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.451     | 38.451     | 38.451     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094626   | 0.094626   | 0.094626   |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40541    | 0.40541    | 0.40541    |   0.0 |  1.04
Other   |            | 0.02178    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670992 ave 670992 max 670992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670992
Ave neighs/atom = 167.748
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 = 253.376225300662, Press = -1.80358994658189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13170.99    -13170.99   -13301.891   -13301.891    253.23561    253.23561    67304.309    67304.309   -529.09711   -529.09711 
   31000   -13176.459   -13176.459   -13305.577   -13305.577    249.78668    249.78668    67167.957    67167.957    712.98259    712.98259 
Loop time of 39.5887 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.182 ns/day, 10.997 hours/ns, 25.260 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.899     | 38.899     | 38.899     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18489    | 0.18489    | 0.18489    |   0.0 |  0.47
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40322    | 0.40322    | 0.40322    |   0.0 |  1.02
Other   |            | 0.1018     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670558 ave 670558 max 670558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670558
Ave neighs/atom = 167.639
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 = 253.343059864604, Press = -1.99964349989269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13176.459   -13176.459   -13305.577   -13305.577    249.78668    249.78668    67167.957    67167.957    712.98259    712.98259 
   32000   -13170.543   -13170.543   -13301.917   -13301.917    254.15205    254.15205    67171.191    67171.191    892.36118    892.36118 
Loop time of 40.8493 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.115 ns/day, 11.347 hours/ns, 24.480 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.32      | 40.32      | 40.32      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11463    | 0.11463    | 0.11463    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33337    | 0.33337    | 0.33337    |   0.0 |  0.82
Other   |            | 0.08165    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  673162 ave 673162 max 673162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673162
Ave neighs/atom = 168.291
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 = 253.333048186027, Press = -0.42092601900458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13170.543   -13170.543   -13301.917   -13301.917    254.15205    254.15205    67171.191    67171.191    892.36118    892.36118 
   33000   -13179.246   -13179.246    -13307.41    -13307.41    247.94051    247.94051    67241.205    67241.205    -290.3328    -290.3328 
Loop time of 38.0121 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.273 ns/day, 10.559 hours/ns, 26.307 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.388     | 37.388     | 37.388     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14546    | 0.14546    | 0.14546    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43672    | 0.43672    | 0.43672    |   0.0 |  1.15
Other   |            | 0.04169    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672638 ave 672638 max 672638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672638
Ave neighs/atom = 168.16
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 = 253.291688284137, Press = -0.241417073364643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13179.246   -13179.246    -13307.41    -13307.41    247.94051    247.94051    67241.205    67241.205    -290.3328    -290.3328 
   34000   -13172.196   -13172.196   -13302.306   -13302.306    251.70673    251.70673    67273.892    67273.892   -369.53043   -369.53043 
Loop time of 37.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.335 ns/day, 10.279 hours/ns, 27.023 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.476     | 36.476     | 36.476     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094617   | 0.094617   | 0.094617   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41286    | 0.41286    | 0.41286    |   0.0 |  1.12
Other   |            | 0.02147    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672152 ave 672152 max 672152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672152
Ave neighs/atom = 168.038
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 = 253.281080257388, Press = -1.09199831010619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13172.196   -13172.196   -13302.306   -13302.306    251.70673    251.70673    67273.892    67273.892   -369.53043   -369.53043 
   35000   -13172.701   -13172.701   -13303.475   -13303.475    252.99214    252.99214    67227.375    67227.375    97.946863    97.946863 
Loop time of 36.1313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.391 ns/day, 10.036 hours/ns, 27.677 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.522     | 35.522     | 35.522     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094425   | 0.094425   | 0.094425   |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45277    | 0.45277    | 0.45277    |   0.0 |  1.25
Other   |            | 0.0618     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671064 ave 671064 max 671064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671064
Ave neighs/atom = 167.766
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 = 253.254591398593, Press = -0.938469482594609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13172.701   -13172.701   -13303.475   -13303.475    252.99214    252.99214    67227.375    67227.375    97.946863    97.946863 
   36000    -13175.46    -13175.46   -13306.142   -13306.142    252.81289    252.81289    67219.511    67219.511    147.71912    147.71912 
Loop time of 33.8087 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.391 hours/ns, 29.578 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.348     | 33.348     | 33.348     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10448    | 0.10448    | 0.10448    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33476    | 0.33476    | 0.33476    |   0.0 |  0.99
Other   |            | 0.02154    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672066 ave 672066 max 672066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672066
Ave neighs/atom = 168.017
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 = 253.261008216774, Press = -0.615245936202694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -13175.46    -13175.46   -13306.142   -13306.142    252.81289    252.81289    67219.511    67219.511    147.71912    147.71912 
   37000   -13173.272   -13173.272   -13304.865   -13304.865    254.57617    254.57617    67293.804    67293.804   -703.87684   -703.87684 
Loop time of 32.1477 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.688 ns/day, 8.930 hours/ns, 31.106 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.619     | 31.619     | 31.619     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13442    | 0.13442    | 0.13442    |   0.0 |  0.42
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.35257    | 0.35257    | 0.35257    |   0.0 |  1.10
Other   |            | 0.04152    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672438 ave 672438 max 672438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672438
Ave neighs/atom = 168.109
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 = 253.241808864902, Press = -0.353414940663679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13173.272   -13173.272   -13304.865   -13304.865    254.57617    254.57617    67293.804    67293.804   -703.87684   -703.87684 
   38000   -13170.582   -13170.582   -13302.583   -13302.583    255.36428    255.36428    67288.855    67288.855   -492.11181   -492.11181 
Loop time of 37.2633 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.319 ns/day, 10.351 hours/ns, 26.836 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.672     | 36.672     | 36.672     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18782    | 0.18782    | 0.18782    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38188    | 0.38188    | 0.38188    |   0.0 |  1.02
Other   |            | 0.02166    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  671204 ave 671204 max 671204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671204
Ave neighs/atom = 167.801
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 = 253.269945864463, Press = -1.3258373421635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13170.582   -13170.582   -13302.583   -13302.583    255.36428    255.36428    67288.855    67288.855   -492.11181   -492.11181 
   39000   -13170.663   -13170.663   -13304.765   -13304.765    259.42889    259.42889    67215.925    67215.925    185.03162    185.03162 
Loop time of 37.9866 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.274 ns/day, 10.552 hours/ns, 26.325 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.263     | 37.263     | 37.263     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095687   | 0.095687   | 0.095687   |   0.0 |  0.25
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.53556    | 0.53556    | 0.53556    |   0.0 |  1.41
Other   |            | 0.0918     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670818 ave 670818 max 670818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670818
Ave neighs/atom = 167.704
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 = 253.273464157452, Press = -1.10147741448423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13170.663   -13170.663   -13304.765   -13304.765    259.42889    259.42889    67215.925    67215.925    185.03162    185.03162 
   40000   -13177.057   -13177.057   -13306.246   -13306.246    249.92584    249.92584    67144.264    67144.264    866.77352    866.77352 
Loop time of 38.2229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.617 hours/ns, 26.162 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.582     | 37.582     | 37.582     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12512    | 0.12512    | 0.12512    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44369    | 0.44369    | 0.44369    |   0.0 |  1.16
Other   |            | 0.07208    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  672312 ave 672312 max 672312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672312
Ave neighs/atom = 168.078
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67242.7484326224

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0