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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.863848514854908*${_u_distance}
variable latticeconst_converted equal 2.863848514854908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86384851485491
Lattice spacing in x,y,z = 2.86385 2.86385 2.86385
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00061202 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_004
pair_coeff * * Fe 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23488.2210722736    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*1*${_u_distance})
variable      V0_metal equal 23488.2210722736/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23488.2210722736*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23488.2210722736 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 = 11.9775
  ghost atom cutoff = 11.9775
  binsize = 5.98874, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.9775
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.295 | 8.295 | 8.295 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8289.0763   -8289.0763    -8354.488    -8354.488       253.15       253.15    23488.221    23488.221     2974.581     2974.581 
    1000   -8223.2983   -8223.2983   -8290.8793   -8290.8793    261.54538    261.54538    23703.973    23703.973   -3436.6265   -3436.6265 
Loop time of 43.9421 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.672     | 43.672     | 43.672     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11141    | 0.11141    | 0.11141    |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.13908    | 0.13908    | 0.13908    |   0.0 |  0.32
Other   |            | 0.01919    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.216e+06 ave 1.216e+06 max 1.216e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1216000
Ave neighs/atom = 608
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) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8223.2983   -8223.2983   -8290.8793   -8290.8793    261.54538    261.54538    23703.973    23703.973   -3436.6265   -3436.6265 
    2000   -8221.3321   -8221.3321   -8288.1283   -8288.1283    258.50808    258.50808    23645.061    23645.061    1027.4503    1027.4503 
Loop time of 55.8778 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.546 ns/day, 15.522 hours/ns, 17.896 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.528     | 55.528     | 55.528     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098314   | 0.098314   | 0.098314   |   0.0 |  0.18
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.21415    | 0.21415    | 0.21415    |   0.0 |  0.38
Other   |            | 0.03742    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20889e+06 ave 1.20889e+06 max 1.20889e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1208890
Ave neighs/atom = 604.445
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) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8221.3321   -8221.3321   -8288.1283   -8288.1283    258.50808    258.50808    23645.061    23645.061    1027.4503    1027.4503 
    3000   -8225.3263   -8225.3263   -8288.6021   -8288.6021    244.88388    244.88388    23658.717    23658.717   -86.226118   -86.226118 
Loop time of 46.8866 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.024 hours/ns, 21.328 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.558     | 46.558     | 46.558     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11633    | 0.11633    | 0.11633    |   0.0 |  0.25
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17445    | 0.17445    | 0.17445    |   0.0 |  0.37
Other   |            | 0.03755    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21036e+06 ave 1.21036e+06 max 1.21036e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210358
Ave neighs/atom = 605.179
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) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8225.3263   -8225.3263   -8288.6021   -8288.6021    244.88388    244.88388    23658.717    23658.717   -86.226118   -86.226118 
    4000   -8221.2514   -8221.2514   -8287.0249   -8287.0249    254.55024    254.55024    23664.468    23664.468   -167.57716   -167.57716 
Loop time of 45.1235 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.915 ns/day, 12.534 hours/ns, 22.161 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.846     | 44.846     | 44.846     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14398    | 0.14398    | 0.14398    |   0.0 |  0.32
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.11407    | 0.11407    | 0.11407    |   0.0 |  0.25
Other   |            | 0.01915    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20949e+06 ave 1.20949e+06 max 1.20949e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209486
Ave neighs/atom = 604.743
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) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8221.2514   -8221.2514   -8287.0249   -8287.0249    254.55024    254.55024    23664.468    23664.468   -167.57716   -167.57716 
    5000   -8224.7617   -8224.7617   -8288.5193   -8288.5193    246.74851    246.74851    23646.301    23646.301    819.50761    819.50761 
Loop time of 48.0756 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.797 ns/day, 13.354 hours/ns, 20.801 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.795     | 47.795     | 47.795     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11761    | 0.11761    | 0.11761    |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1279     | 0.1279     | 0.1279     |   0.0 |  0.27
Other   |            | 0.03515    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20836e+06 ave 1.20836e+06 max 1.20836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1208358
Ave neighs/atom = 604.179
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 = 249.929057478509, Press = -270.036571030068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8224.7617   -8224.7617   -8288.5193   -8288.5193    246.74851    246.74851    23646.301    23646.301    819.50761    819.50761 
    6000   -8223.0809   -8223.0809   -8289.0649   -8289.0649    255.36517    255.36517    23682.538    23682.538   -1726.3852   -1726.3852 
Loop time of 52.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.657 ns/day, 14.481 hours/ns, 19.183 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.739     | 51.739     | 51.739     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084827   | 0.084827   | 0.084827   |   0.0 |  0.16
Output  | 0.018079   | 0.018079   | 0.018079   |   0.0 |  0.03
Modify  | 0.23076    | 0.23076    | 0.23076    |   0.0 |  0.44
Other   |            | 0.0573     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20996e+06 ave 1.20996e+06 max 1.20996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209958
Ave neighs/atom = 604.979
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 = 253.455551273974, Press = -11.3698289878532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8223.0809   -8223.0809   -8289.0649   -8289.0649    255.36517    255.36517    23682.538    23682.538   -1726.3852   -1726.3852 
    7000   -8224.3407   -8224.3407   -8289.2103   -8289.2103    251.05219    251.05219    23622.366    23622.366    2446.0321    2446.0321 
Loop time of 41.0091 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.107 ns/day, 11.391 hours/ns, 24.385 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.728     | 40.728     | 40.728     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10937    | 0.10937    | 0.10937    |   0.0 |  0.27
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.15189    | 0.15189    | 0.15189    |   0.0 |  0.37
Other   |            | 0.01933    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20945e+06 ave 1.20945e+06 max 1.20945e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209446
Ave neighs/atom = 604.723
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 = 251.72450213349, Press = -5.25744249140159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8224.3407   -8224.3407   -8289.2103   -8289.2103    251.05219    251.05219    23622.366    23622.366    2446.0321    2446.0321 
    8000   -8221.2357   -8221.2357    -8287.958    -8287.958    258.22195    258.22195    23695.712    23695.712   -2547.7577   -2547.7577 
Loop time of 41.7034 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.072 ns/day, 11.584 hours/ns, 23.979 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.432     | 41.432     | 41.432     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094007   | 0.094007   | 0.094007   |   0.0 |  0.23
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15799    | 0.15799    | 0.15799    |   0.0 |  0.38
Other   |            | 0.01917    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21101e+06 ave 1.21101e+06 max 1.21101e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1211010
Ave neighs/atom = 605.505
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 = 252.190091509819, Press = -18.3431673119978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8221.2357   -8221.2357    -8287.958    -8287.958    258.22195    258.22195    23695.712    23695.712   -2547.7577   -2547.7577 
    9000   -8224.1372   -8224.1372   -8288.2162   -8288.2162     247.9923     247.9923    23631.392    23631.392    1891.5354    1891.5354 
Loop time of 44.1963 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.915     | 43.915     | 43.915     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084543   | 0.084543   | 0.084543   |   0.0 |  0.19
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16446    | 0.16446    | 0.16446    |   0.0 |  0.37
Other   |            | 0.03207    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20912e+06 ave 1.20912e+06 max 1.20912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209120
Ave neighs/atom = 604.56
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 = 252.65666413733, Press = 9.69806539117193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8224.1372   -8224.1372   -8288.2162   -8288.2162     247.9923     247.9923    23631.392    23631.392    1891.5354    1891.5354 
   10000   -8220.2378   -8220.2378   -8285.5524   -8285.5524    252.77417    252.77417    23664.164    23664.164   -25.799247   -25.799247 
Loop time of 43.5684 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.983 ns/day, 12.102 hours/ns, 22.952 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.282     | 43.282     | 43.282     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11105    | 0.11105    | 0.11105    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.14284    | 0.14284    | 0.14284    |   0.0 |  0.33
Other   |            | 0.03209    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21115e+06 ave 1.21115e+06 max 1.21115e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1211150
Ave neighs/atom = 605.575
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 = 253.234340415264, Press = -6.92423940336134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8220.2378   -8220.2378   -8285.5524   -8285.5524    252.77417    252.77417    23664.164    23664.164   -25.799247   -25.799247 
   11000   -8222.9635   -8222.9635   -8287.3621   -8287.3621    249.22919    249.22919    23659.396    23659.396    15.742447    15.742447 
Loop time of 50.5349 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.710 ns/day, 14.037 hours/ns, 19.788 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.206     | 50.206     | 50.206     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12604    | 0.12604    | 0.12604    |   0.0 |  0.25
Output  | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 |   0.0 |  0.00
Modify  | 0.18359    | 0.18359    | 0.18359    |   0.0 |  0.36
Other   |            | 0.01935    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20994e+06 ave 1.20994e+06 max 1.20994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209940
Ave neighs/atom = 604.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.364272084547, Press = -0.740147373695566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8222.9635   -8222.9635   -8287.3621   -8287.3621    249.22919    249.22919    23659.396    23659.396    15.742447    15.742447 
   12000   -8226.0196   -8226.0196   -8289.8608   -8289.8608    247.07227    247.07227    23649.583    23649.583    302.98755    302.98755 
Loop time of 43.7026 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.977 ns/day, 12.140 hours/ns, 22.882 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    | 43.381     | 43.381     | 43.381     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14844    | 0.14844    | 0.14844    |   0.0 |  0.34
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.15443    | 0.15443    | 0.15443    |   0.0 |  0.35
Other   |            | 0.01872    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21047e+06 ave 1.21047e+06 max 1.21047e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210474
Ave neighs/atom = 605.237
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 = 253.311284710254, Press = -6.65920676624795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8226.0196   -8226.0196   -8289.8608   -8289.8608    247.07227    247.07227    23649.583    23649.583    302.98755    302.98755 
   13000   -8221.7153   -8221.7153   -8287.1294   -8287.1294    253.15927    253.15927    23687.799    23687.799   -1925.9774   -1925.9774 
Loop time of 45.1188 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.915 ns/day, 12.533 hours/ns, 22.164 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.81      | 44.81      | 44.81      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15042    | 0.15042    | 0.15042    |   0.0 |  0.33
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.13919    | 0.13919    | 0.13919    |   0.0 |  0.31
Other   |            | 0.01941    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21082e+06 ave 1.21082e+06 max 1.21082e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210820
Ave neighs/atom = 605.41
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 = 252.955697488016, Press = 0.275045253222762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8221.7153   -8221.7153   -8287.1294   -8287.1294    253.15927    253.15927    23687.799    23687.799   -1925.9774   -1925.9774 
   14000   -8224.0748   -8224.0748   -8289.7921   -8289.7921    254.33249    254.33249     23609.42     23609.42    3296.4301    3296.4301 
Loop time of 44.4544 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.944 ns/day, 12.348 hours/ns, 22.495 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.155     | 44.155     | 44.155     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12981    | 0.12981    | 0.12981    |   0.0 |  0.29
Output  | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 |   0.0 |  0.00
Modify  | 0.1498     | 0.1498     | 0.1498     |   0.0 |  0.34
Other   |            | 0.01966    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20931e+06 ave 1.20931e+06 max 1.20931e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209314
Ave neighs/atom = 604.657
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.899745324531, Press = -1.34600614310328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8224.0748   -8224.0748   -8289.7921   -8289.7921    254.33249    254.33249     23609.42     23609.42    3296.4301    3296.4301 
   15000   -8220.4104   -8220.4104   -8285.6369   -8285.6369    252.43334    252.43334    23692.164    23692.164   -2092.2414   -2092.2414 
Loop time of 51.0621 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.692 ns/day, 14.184 hours/ns, 19.584 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.711     | 50.711     | 50.711     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11879    | 0.11879    | 0.11879    |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19452    | 0.19452    | 0.19452    |   0.0 |  0.38
Other   |            | 0.03768    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21169e+06 ave 1.21169e+06 max 1.21169e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1211692
Ave neighs/atom = 605.846
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 = 253.123145620846, Press = -3.77421708225477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8220.4104   -8220.4104   -8285.6369   -8285.6369    252.43334    252.43334    23692.164    23692.164   -2092.2414   -2092.2414 
   16000   -8223.5837   -8223.5837   -8288.0027   -8288.0027     249.3083     249.3083    23637.119    23637.119    1540.7928    1540.7928 
Loop time of 47.7993 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.808 ns/day, 13.278 hours/ns, 20.921 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.463     | 47.463     | 47.463     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15868    | 0.15868    | 0.15868    |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.1589     | 0.1589     | 0.1589     |   0.0 |  0.33
Other   |            | 0.01906    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20937e+06 ave 1.20937e+06 max 1.20937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209374
Ave neighs/atom = 604.687
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 = 253.25291596555, Press = 1.00074983379718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8223.5837   -8223.5837   -8288.0027   -8288.0027     249.3083     249.3083    23637.119    23637.119    1540.7928    1540.7928 
   17000   -8221.9605   -8221.9605   -8288.0339   -8288.0339      255.711      255.711     23668.94     23668.94   -672.70915   -672.70915 
Loop time of 43.9619 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.632     | 43.632     | 43.632     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11684    | 0.11684    | 0.11684    |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18052    | 0.18052    | 0.18052    |   0.0 |  0.41
Other   |            | 0.03202    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21118e+06 ave 1.21118e+06 max 1.21118e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1211178
Ave neighs/atom = 605.589
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 = 253.384723078651, Press = -3.32338563326408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8221.9605   -8221.9605   -8288.0339   -8288.0339      255.711      255.711     23668.94     23668.94   -672.70915   -672.70915 
   18000   -8222.6768   -8222.6768   -8288.3711   -8288.3711    254.24378    254.24378    23656.991    23656.991    116.42959    116.42959 
Loop time of 47.0696 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.836 ns/day, 13.075 hours/ns, 21.245 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    | 46.792     | 46.792     | 46.792     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12498    | 0.12498    | 0.12498    |   0.0 |  0.27
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.1332     | 0.1332     | 0.1332     |   0.0 |  0.28
Other   |            | 0.01894    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2102e+06 ave 1.2102e+06 max 1.2102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210198
Ave neighs/atom = 605.099
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 = 253.433303639449, Press = -0.570225769276046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8222.6768   -8222.6768   -8288.3711   -8288.3711    254.24378    254.24378    23656.991    23656.991    116.42959    116.42959 
   19000   -8223.1248   -8223.1248   -8288.2856   -8288.2856    252.17884    252.17884    23661.849    23661.849   -238.61115   -238.61115 
Loop time of 43.9747 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.653     | 43.653     | 43.653     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13261    | 0.13261    | 0.13261    |   0.0 |  0.30
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15653    | 0.15653    | 0.15653    |   0.0 |  0.36
Other   |            | 0.03214    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21024e+06 ave 1.21024e+06 max 1.21024e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210236
Ave neighs/atom = 605.118
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 = 253.579616421704, Press = -2.16032671664714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8223.1248   -8223.1248   -8288.2856   -8288.2856    252.17884    252.17884    23661.849    23661.849   -238.61115   -238.61115 
   20000   -8221.3764   -8221.3764   -8286.8533   -8286.8533    253.40228    253.40228    23666.857    23666.857   -362.80153   -362.80153 
Loop time of 47.3098 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.826 ns/day, 13.142 hours/ns, 21.137 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.932     | 46.932     | 46.932     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14239    | 0.14239    | 0.14239    |   0.0 |  0.30
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.21637    | 0.21637    | 0.21637    |   0.0 |  0.46
Other   |            | 0.01895    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20992e+06 ave 1.20992e+06 max 1.20992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209916
Ave neighs/atom = 604.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.550855304775, Press = 0.14951030511331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8221.3764   -8221.3764   -8286.8533   -8286.8533    253.40228    253.40228    23666.857    23666.857   -362.80153   -362.80153 
   21000   -8223.5864   -8223.5864   -8287.6417   -8287.6417    247.90076    247.90076    23649.363    23649.363    732.83531    732.83531 
Loop time of 53.8882 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.541     | 53.541     | 53.541     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12818    | 0.12818    | 0.12818    |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1819     | 0.1819     | 0.1819     |   0.0 |  0.34
Other   |            | 0.03719    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21029e+06 ave 1.21029e+06 max 1.21029e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210290
Ave neighs/atom = 605.145
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 = 253.460574956698, Press = -2.55880353486696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8223.5864   -8223.5864   -8287.6417   -8287.6417    247.90076    247.90076    23649.363    23649.363    732.83531    732.83531 
   22000   -8224.7351   -8224.7351   -8289.1901   -8289.1901    249.44742    249.44742    23672.438    23672.438   -1100.8086   -1100.8086 
Loop time of 54.5181 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.585 ns/day, 15.144 hours/ns, 18.343 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.01      | 54.01      | 54.01      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18444    | 0.18444    | 0.18444    |   0.0 |  0.34
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.30361    | 0.30361    | 0.30361    |   0.0 |  0.56
Other   |            | 0.01963    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2108e+06 ave 1.2108e+06 max 1.2108e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210802
Ave neighs/atom = 605.401
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 = 253.350858304537, Press = -0.729896726019117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8224.7351   -8224.7351   -8289.1901   -8289.1901    249.44742    249.44742    23672.438    23672.438   -1100.8086   -1100.8086 
   23000   -8220.9763   -8220.9763   -8286.8974   -8286.8974    255.12116    255.12116    23642.451    23642.451    1374.1028    1374.1028 
Loop time of 43.9283 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.967 ns/day, 12.202 hours/ns, 22.764 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.653     | 43.653     | 43.653     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11223    | 0.11223    | 0.11223    |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14421    | 0.14421    | 0.14421    |   0.0 |  0.33
Other   |            | 0.01924    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21005e+06 ave 1.21005e+06 max 1.21005e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210050
Ave neighs/atom = 605.025
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 = 253.422695406119, Press = -1.9191806612405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8220.9763   -8220.9763   -8286.8974   -8286.8974    255.12116    255.12116    23642.451    23642.451    1374.1028    1374.1028 
   24000   -8221.3771   -8221.3771   -8287.3482   -8287.3482    255.31507    255.31507    23680.142    23680.142    -1356.608    -1356.608 
Loop time of 40.6635 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.125 ns/day, 11.295 hours/ns, 24.592 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.413     | 40.413     | 40.413     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097448   | 0.097448   | 0.097448   |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.13404    | 0.13404    | 0.13404    |   0.0 |  0.33
Other   |            | 0.01905    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2102e+06 ave 1.2102e+06 max 1.2102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210196
Ave neighs/atom = 605.098
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 = 253.434330243934, Press = -2.55264794555384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8221.3771   -8221.3771   -8287.3482   -8287.3482    255.31507    255.31507    23680.142    23680.142    -1356.608    -1356.608 
   25000   -8223.5078   -8223.5078   -8286.8733   -8286.8733    245.23094    245.23094    23639.624    23639.624    1493.7863    1493.7863 
Loop time of 50.6127 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.707 ns/day, 14.059 hours/ns, 19.758 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.278     | 50.278     | 50.278     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12461    | 0.12461    | 0.12461    |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17725    | 0.17725    | 0.17725    |   0.0 |  0.35
Other   |            | 0.03318    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20921e+06 ave 1.20921e+06 max 1.20921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209212
Ave neighs/atom = 604.606
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 = 253.441182135571, Press = 1.50251989591763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8223.5078   -8223.5078   -8286.8733   -8286.8733    245.23094    245.23094    23639.624    23639.624    1493.7863    1493.7863 
   26000   -8222.9516   -8222.9516   -8287.9545   -8287.9545     251.5679     251.5679     23659.95     23659.95   -11.424697   -11.424697 
Loop time of 40.6211 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.127 ns/day, 11.284 hours/ns, 24.618 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    | 40.343     | 40.343     | 40.343     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10074    | 0.10074    | 0.10074    |   0.0 |  0.25
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.14526    | 0.14526    | 0.14526    |   0.0 |  0.36
Other   |            | 0.03252    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21051e+06 ave 1.21051e+06 max 1.21051e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210510
Ave neighs/atom = 605.255
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 = 253.443637725422, Press = -5.61282249355587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8222.9516   -8222.9516   -8287.9545   -8287.9545     251.5679     251.5679     23659.95     23659.95   -11.424697   -11.424697 
   27000   -8219.9323   -8219.9323   -8286.4029   -8286.4029    257.24787    257.24787    23670.248    23670.248   -428.10714   -428.10714 
Loop time of 43.2099 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.000 ns/day, 12.003 hours/ns, 23.143 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.956     | 42.956     | 42.956     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10011    | 0.10011    | 0.10011    |   0.0 |  0.23
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.13455    | 0.13455    | 0.13455    |   0.0 |  0.31
Other   |            | 0.01904    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20985e+06 ave 1.20985e+06 max 1.20985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209846
Ave neighs/atom = 604.923
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 = 253.483566891127, Press = -0.00237776419801753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8219.9323   -8219.9323   -8286.4029   -8286.4029    257.24787    257.24787    23670.248    23670.248   -428.10714   -428.10714 
   28000   -8223.5331   -8223.5331   -8289.4648   -8289.4648    255.16269    255.16269    23643.872    23643.872    895.50125    895.50125 
Loop time of 41.0009 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.107 ns/day, 11.389 hours/ns, 24.390 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    | 40.747     | 40.747     | 40.747     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089827   | 0.089827   | 0.089827   |   0.0 |  0.22
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.13221    | 0.13221    | 0.13221    |   0.0 |  0.32
Other   |            | 0.03209    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20916e+06 ave 1.20916e+06 max 1.20916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209164
Ave neighs/atom = 604.582
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 = 253.526295083041, Press = -1.96561075603193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8223.5331   -8223.5331   -8289.4648   -8289.4648    255.16269    255.16269    23643.872    23643.872    895.50125    895.50125 
   29000   -8221.9353   -8221.9353   -8288.1141   -8288.1141    256.11892    256.11892    23690.269    23690.269    -2143.174    -2143.174 
Loop time of 43.7098 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.977 ns/day, 12.142 hours/ns, 22.878 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    | 43.464     | 43.464     | 43.464     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096714   | 0.096714   | 0.096714   |   0.0 |  0.22
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.1308     | 0.1308     | 0.1308     |   0.0 |  0.30
Other   |            | 0.01874    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20983e+06 ave 1.20983e+06 max 1.20983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209830
Ave neighs/atom = 604.915
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 = 253.598671498845, Press = -1.37331115664907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8221.9353   -8221.9353   -8288.1141   -8288.1141    256.11892    256.11892    23690.269    23690.269    -2143.174    -2143.174 
   30000   -8224.9232   -8224.9232   -8288.8157   -8288.8157    247.27073    247.27073    23619.979    23619.979    2692.3401    2692.3401 
Loop time of 43.3029 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.995 ns/day, 12.029 hours/ns, 23.093 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.054     | 43.054     | 43.054     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10959    | 0.10959    | 0.10959    |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11867    | 0.11867    | 0.11867    |   0.0 |  0.27
Other   |            | 0.02032    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20869e+06 ave 1.20869e+06 max 1.20869e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1208690
Ave neighs/atom = 604.345
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 = 253.544410044749, Press = 0.256222014517954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8224.9232   -8224.9232   -8288.8157   -8288.8157    247.27073    247.27073    23619.979    23619.979    2692.3401    2692.3401 
   31000    -8223.452    -8223.452   -8288.6516   -8288.6516    252.32916    252.32916    23695.266    23695.266   -2631.1434   -2631.1434 
Loop time of 39.985 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.161 ns/day, 11.107 hours/ns, 25.009 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.735     | 39.735     | 39.735     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097955   | 0.097955   | 0.097955   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13226    | 0.13226    | 0.13226    |   0.0 |  0.33
Other   |            | 0.02011    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2109e+06 ave 1.2109e+06 max 1.2109e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210896
Ave neighs/atom = 605.448
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 = 253.501164466855, Press = -2.9840778318164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -8223.452    -8223.452   -8288.6516   -8288.6516    252.32916    252.32916    23695.266    23695.266   -2631.1434   -2631.1434 
   32000   -8224.0257   -8224.0257   -8290.4746   -8290.4746    257.16389    257.16389    23635.116    23635.116    1444.4721    1444.4721 
Loop time of 46.796 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 12.999 hours/ns, 21.369 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.467     | 46.467     | 46.467     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13543    | 0.13543    | 0.13543    |   0.0 |  0.29
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16251    | 0.16251    | 0.16251    |   0.0 |  0.35
Other   |            | 0.03137    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20868e+06 ave 1.20868e+06 max 1.20868e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1208682
Ave neighs/atom = 604.341
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 = 253.409795182452, Press = 1.26934562323749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8224.0257   -8224.0257   -8290.4746   -8290.4746    257.16389    257.16389    23635.116    23635.116    1444.4721    1444.4721 
   33000   -8224.7165   -8224.7165   -8289.4202   -8289.4202    250.41025    250.41025    23661.851    23661.851   -394.50826   -394.50826 
Loop time of 39.6236 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.181 ns/day, 11.007 hours/ns, 25.238 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.38      | 39.38      | 39.38      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10598    | 0.10598    | 0.10598    |   0.0 |  0.27
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.11897    | 0.11897    | 0.11897    |   0.0 |  0.30
Other   |            | 0.01885    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21074e+06 ave 1.21074e+06 max 1.21074e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210744
Ave neighs/atom = 605.372
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 = 253.372057158341, Press = -2.26591976079859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8224.7165   -8224.7165   -8289.4202   -8289.4202    250.41025    250.41025    23661.851    23661.851   -394.50826   -394.50826 
   34000   -8221.8256   -8221.8256   -8287.5284   -8287.5284     254.2764     254.2764     23663.29     23663.29   -145.66739   -145.66739 
Loop time of 46.485 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.913 hours/ns, 21.512 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.16      | 46.16      | 46.16      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10768    | 0.10768    | 0.10768    |   0.0 |  0.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.19789    | 0.19789    | 0.19789    |   0.0 |  0.43
Other   |            | 0.019      |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20962e+06 ave 1.20962e+06 max 1.20962e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209622
Ave neighs/atom = 604.811
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 = 253.283777551271, Press = 0.335669777410974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8221.8256   -8221.8256   -8287.5284   -8287.5284     254.2764     254.2764     23663.29     23663.29   -145.66739   -145.66739 
   35000   -8224.3974   -8224.3974   -8288.2221   -8288.2221    247.00817    247.00817     23647.26     23647.26     802.6582     802.6582 
Loop time of 43.913 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.968 ns/day, 12.198 hours/ns, 22.772 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.617     | 43.617     | 43.617     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12663    | 0.12663    | 0.12663    |   0.0 |  0.29
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.15001    | 0.15001    | 0.15001    |   0.0 |  0.34
Other   |            | 0.01907    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20954e+06 ave 1.20954e+06 max 1.20954e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1209536
Ave neighs/atom = 604.768
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 = 253.282296138298, Press = -1.71384985857511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8224.3974   -8224.3974   -8288.2221   -8288.2221    247.00817    247.00817     23647.26     23647.26     802.6582     802.6582 
   36000   -8222.3818   -8222.3818   -8288.1616   -8288.1616    254.57496    254.57496     23681.36     23681.36   -1548.4534   -1548.4534 
Loop time of 46.8502 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.844 ns/day, 13.014 hours/ns, 21.345 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.528     | 46.528     | 46.528     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10325    | 0.10325    | 0.10325    |   0.0 |  0.22
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.18709    | 0.18709    | 0.18709    |   0.0 |  0.40
Other   |            | 0.03198    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2101e+06 ave 1.2101e+06 max 1.2101e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210096
Ave neighs/atom = 605.048
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 = 253.271648722287, Press = 0.898292183849225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8222.3818   -8222.3818   -8288.1616   -8288.1616    254.57496    254.57496     23681.36     23681.36   -1548.4534   -1548.4534 
   37000   -8225.7762   -8225.7762   -8289.8001   -8289.8001    247.77943    247.77943    23606.687    23606.687    3476.6455    3476.6455 
Loop time of 49.6758 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.739 ns/day, 13.799 hours/ns, 20.131 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.3       | 49.3       | 49.3       |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11705    | 0.11705    | 0.11705    |   0.0 |  0.24
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.22076    | 0.22076    | 0.22076    |   0.0 |  0.44
Other   |            | 0.03738    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.20885e+06 ave 1.20885e+06 max 1.20885e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1208852
Ave neighs/atom = 604.426
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 = 253.183634149382, Press = -2.58423466366601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8225.7762   -8225.7762   -8289.8001   -8289.8001    247.77943    247.77943    23606.687    23606.687    3476.6455    3476.6455 
   38000   -8220.5322   -8220.5322   -8286.0828   -8286.0828     253.6876     253.6876    23689.571    23689.571   -1832.7446   -1832.7446 
Loop time of 45.4957 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.899 ns/day, 12.638 hours/ns, 21.980 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.173     | 45.173     | 45.173     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1175     | 0.1175     | 0.1175     |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18621    | 0.18621    | 0.18621    |   0.0 |  0.41
Other   |            | 0.01873    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.21079e+06 ave 1.21079e+06 max 1.21079e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1210794
Ave neighs/atom = 605.397
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
23658.5554806618

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0