# 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 4.080000005662441*${_u_distance}
variable latticeconst_converted equal 4.080000005662441*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000000566244
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000476122 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_485325656366_000-files/b'library_AgTaO3.meam' Ag Ta O ./SM_485325656366_000-files/b'AgTaO3.meam' Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3122827778    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*1*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3122827778*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3122827778 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11248.467   -11248.467       -11400       -11400       293.15       293.15    67917.312    67917.312    2383.1102    2383.1102 
    1000   -11123.752   -11123.752   -11274.621   -11274.621     291.8656     291.8656    68541.117    68541.117   -132.20925   -132.20925 
Loop time of 305.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.283 ns/day, 84.908 hours/ns, 3.272 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 304.57     | 304.57     | 304.57     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25201    | 0.25201    | 0.25201    |   0.0 |  0.08
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.67259    | 0.67259    | 0.67259    |   0.0 |  0.22
Other   |            | 0.1713     |            |       |  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:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11123.752   -11123.752   -11274.621   -11274.621     291.8656     291.8656    68541.117    68541.117   -132.20925   -132.20925 
    2000   -11114.553   -11114.553   -11269.161   -11269.161    299.09956    299.09956    68564.193    68564.193   -169.13303   -169.13303 
Loop time of 299.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.288 ns/day, 83.314 hours/ns, 3.334 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 299.07     | 299.07     | 299.07     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17619    | 0.17619    | 0.17619    |   0.0 |  0.06
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.63561    | 0.63561    | 0.63561    |   0.0 |  0.21
Other   |            | 0.05085    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7123 ave 7123 max 7123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274502 ave 274502 max 274502 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549004 ave 549004 max 549004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549004
Ave neighs/atom = 137.251
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11114.553   -11114.553   -11269.161   -11269.161    299.09956    299.09956    68564.193    68564.193   -169.13303   -169.13303 
    3000   -11118.725   -11118.725   -11268.045   -11268.045    288.87029    288.87029    68521.312    68521.312    323.29963    323.29963 
Loop time of 247.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.350 ns/day, 68.644 hours/ns, 4.047 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.49     | 246.49     | 246.49     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17559    | 0.17559    | 0.17559    |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41154    | 0.41154    | 0.41154    |   0.0 |  0.17
Other   |            | 0.04037    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7053 ave 7053 max 7053 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274419 ave 274419 max 274419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548838 ave 548838 max 548838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548838
Ave neighs/atom = 137.209
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11118.725   -11118.725   -11268.045   -11268.045    288.87029    288.87029    68521.312    68521.312    323.29963    323.29963 
    4000   -11123.522   -11123.522   -11272.111   -11272.111    287.45517    287.45517     68534.11     68534.11   -1.2151576   -1.2151576 
Loop time of 197.786 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.941 hours/ns, 5.056 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.19     | 197.19     | 197.19     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16607    | 0.16607    | 0.16607    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37377    | 0.37377    | 0.37377    |   0.0 |  0.19
Other   |            | 0.06073    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7187 ave 7187 max 7187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274530 ave 274530 max 274530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549060 ave 549060 max 549060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549060
Ave neighs/atom = 137.265
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11123.522   -11123.522   -11272.111   -11272.111    287.45517    287.45517     68534.11     68534.11   -1.2151576   -1.2151576 
    5000   -11119.843   -11119.843   -11273.905   -11273.905    298.04278    298.04278    68526.568    68526.568    42.738718    42.738718 
Loop time of 182.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.472 ns/day, 50.819 hours/ns, 5.466 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    | 182.29     | 182.29     | 182.29     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16694    | 0.16694    | 0.16694    |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4504     | 0.4504     | 0.4504     |   0.0 |  0.25
Other   |            | 0.04053    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7122 ave 7122 max 7122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274511 ave 274511 max 274511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549022 ave 549022 max 549022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549022
Ave neighs/atom = 137.256
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 = 294.567677223227, Press = -51.556118682013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11119.843   -11119.843   -11273.905   -11273.905    298.04278    298.04278    68526.568    68526.568    42.738718    42.738718 
    6000    -11116.43    -11116.43    -11267.81    -11267.81    292.85367    292.85367    68516.413    68516.413    223.80549    223.80549 
Loop time of 169.511 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.086 hours/ns, 5.899 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.08     | 169.08     | 169.08     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065857   | 0.065857   | 0.065857   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2648     | 0.2648     | 0.2648     |   0.0 |  0.16
Other   |            | 0.1006     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7194 ave 7194 max 7194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274501 ave 274501 max 274501 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549002 ave 549002 max 549002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549002
Ave neighs/atom = 137.25
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.867271372046, Press = -15.3177451135921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11116.43    -11116.43    -11267.81    -11267.81    292.85367    292.85367    68516.413    68516.413    223.80549    223.80549 
    7000   -11121.451   -11121.451    -11273.35    -11273.35     293.8588     293.8588    68594.322    68594.322   -960.14513   -960.14513 
Loop time of 162.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.531 ns/day, 45.204 hours/ns, 6.145 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.21     | 162.21     | 162.21     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045846   | 0.045846   | 0.045846   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41844    | 0.41844    | 0.41844    |   0.0 |  0.26
Other   |            | 0.06063    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7177 ave 7177 max 7177 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274550 ave 274550 max 274550 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549100 ave 549100 max 549100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549100
Ave neighs/atom = 137.275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.761889817036, Press = 3.28809495559498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11121.451   -11121.451    -11273.35    -11273.35     293.8588     293.8588    68594.322    68594.322   -960.14513   -960.14513 
    8000   -11120.641   -11120.641   -11272.916   -11272.916    294.58744    294.58744    68416.106    68416.106    1611.3748    1611.3748 
Loop time of 164.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.524 ns/day, 45.791 hours/ns, 6.066 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.36     | 164.36     | 164.36     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045106   | 0.045106   | 0.045106   |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41884    | 0.41884    | 0.41884    |   0.0 |  0.25
Other   |            | 0.02057    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7042 ave 7042 max 7042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274411 ave 274411 max 274411 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548822 ave 548822 max 548822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548822
Ave neighs/atom = 137.206
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.846163638968, Press = 10.4340521357815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11120.641   -11120.641   -11272.916   -11272.916    294.58744    294.58744    68416.106    68416.106    1611.3748    1611.3748 
    9000   -11119.783   -11119.783   -11271.171   -11271.171    292.87123    292.87123    68539.362    68539.362   -200.45961   -200.45961 
Loop time of 256.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.179 hours/ns, 3.903 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.56     | 255.56     | 255.56     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14653    | 0.14653    | 0.14653    |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43115    | 0.43115    | 0.43115    |   0.0 |  0.17
Other   |            | 0.1008     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7116 ave 7116 max 7116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274722 ave 274722 max 274722 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549444 ave 549444 max 549444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549444
Ave neighs/atom = 137.361
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.985653153585, Press = -7.27487173069569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11119.783   -11119.783   -11271.171   -11271.171    292.87123    292.87123    68539.362    68539.362   -200.45961   -200.45961 
   10000   -11117.491   -11117.491    -11271.34    -11271.34    297.63047    297.63047    68594.902    68594.902   -838.20664   -838.20664 
Loop time of 257.244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.457 hours/ns, 3.887 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.3      | 256.3      | 256.3      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26178    | 0.26178    | 0.26178    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.63296    | 0.63296    | 0.63296    |   0.0 |  0.25
Other   |            | 0.05124    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7097 ave 7097 max 7097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274538 ave 274538 max 274538 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549076 ave 549076 max 549076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549076
Ave neighs/atom = 137.269
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.088122032177, Press = 5.72617647873676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11117.491   -11117.491    -11271.34    -11271.34    297.63047    297.63047    68594.902    68594.902   -838.20664   -838.20664 
   11000   -11116.234   -11116.234   -11270.126   -11270.126     297.7152     297.7152    68557.036    68557.036   -297.26421   -297.26421 
Loop time of 236.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.365 ns/day, 65.722 hours/ns, 4.227 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.57     | 235.57     | 235.57     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25193    | 0.25193    | 0.25193    |   0.0 |  0.11
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.67194    | 0.67194    | 0.67194    |   0.0 |  0.28
Other   |            | 0.1012     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7144 ave 7144 max 7144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274410 ave 274410 max 274410 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548820 ave 548820 max 548820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548820
Ave neighs/atom = 137.205
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.167795639409, Press = 1.62507608364558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11116.234   -11116.234   -11270.126   -11270.126     297.7152     297.7152    68557.036    68557.036   -297.26421   -297.26421 
   12000    -11120.18    -11120.18   -11271.064   -11271.064    291.89578    291.89578    68533.806    68533.806   -24.730378   -24.730378 
Loop time of 224.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.385 ns/day, 62.335 hours/ns, 4.456 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.74     | 223.74     | 223.74     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17713    | 0.17713    | 0.17713    |   0.0 |  0.08
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.45088    | 0.45088    | 0.45088    |   0.0 |  0.20
Other   |            | 0.04154    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7113 ave 7113 max 7113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274452 ave 274452 max 274452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548904 ave 548904 max 548904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548904
Ave neighs/atom = 137.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.428367674329, Press = 0.768162240534335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -11120.18    -11120.18   -11271.064   -11271.064    291.89578    291.89578    68533.806    68533.806   -24.730378   -24.730378 
   13000   -11120.291   -11120.291   -11272.294   -11272.294    294.06126    294.06126    68521.526    68521.526    136.55058    136.55058 
Loop time of 189.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.570 hours/ns, 5.284 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    | 188.64     | 188.64     | 188.64     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13913    | 0.13913    | 0.13913    |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41076    | 0.41076    | 0.41076    |   0.0 |  0.22
Other   |            | 0.06104    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7162 ave 7162 max 7162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274496 ave 274496 max 274496 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548992 ave 548992 max 548992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548992
Ave neighs/atom = 137.248
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.409354672732, Press = 2.7644457265215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11120.291   -11120.291   -11272.294   -11272.294    294.06126    294.06126    68521.526    68521.526    136.55058    136.55058 
   14000   -11119.008   -11119.008   -11272.725   -11272.725     297.3753     297.3753    68536.736    68536.736   -121.87132   -121.87132 
Loop time of 163.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.527 ns/day, 45.499 hours/ns, 6.105 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.35     | 163.35     | 163.35     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067142   | 0.067142   | 0.067142   |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34133    | 0.34133    | 0.34133    |   0.0 |  0.21
Other   |            | 0.04106    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7129 ave 7129 max 7129 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274556 ave 274556 max 274556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549112 ave 549112 max 549112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549112
Ave neighs/atom = 137.278
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.459311908029, Press = -6.6970422342917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11119.008   -11119.008   -11272.725   -11272.725     297.3753     297.3753    68536.736    68536.736   -121.87132   -121.87132 
   15000   -11116.601   -11116.601   -11270.799   -11270.799    298.30506    298.30506    68575.959    68575.959   -465.03998   -465.03998 
Loop time of 169.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.509 ns/day, 47.192 hours/ns, 5.886 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.51     | 169.51     | 169.51     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066744   | 0.066744   | 0.066744   |   0.0 |  0.04
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.29275    | 0.29275    | 0.29275    |   0.0 |  0.17
Other   |            | 0.02073    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7074 ave 7074 max 7074 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274513 ave 274513 max 274513 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549026 ave 549026 max 549026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549026
Ave neighs/atom = 137.256
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.469836499559, Press = 2.56284599358467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11116.601   -11116.601   -11270.799   -11270.799    298.30506    298.30506    68575.959    68575.959   -465.03998   -465.03998 
   16000   -11118.057   -11118.057   -11269.922   -11269.922    293.79288    293.79288    68458.881    68458.881    1003.5553    1003.5553 
Loop time of 171.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.578 hours/ns, 5.838 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.77     | 170.77     | 170.77     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066819   | 0.066819   | 0.066819   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40145    | 0.40145    | 0.40145    |   0.0 |  0.23
Other   |            | 0.04126    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7085 ave 7085 max 7085 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274476 ave 274476 max 274476 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548952 ave 548952 max 548952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548952
Ave neighs/atom = 137.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.53764186046, Press = 0.334855478595414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11118.057   -11118.057   -11269.922   -11269.922    293.79288    293.79288    68458.881    68458.881    1003.5553    1003.5553 
   17000   -11124.922   -11124.922    -11271.82    -11271.82    284.18399    284.18399    68611.747    68611.747   -1221.0945   -1221.0945 
Loop time of 186.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.760 hours/ns, 5.367 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.67     | 185.67     | 185.67     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087814   | 0.087814   | 0.087814   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48586    | 0.48586    | 0.48586    |   0.0 |  0.26
Other   |            | 0.09528    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7195 ave 7195 max 7195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274603 ave 274603 max 274603 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549206 ave 549206 max 549206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549206
Ave neighs/atom = 137.302
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.489480473131, Press = -1.16776005405443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11124.922   -11124.922    -11271.82    -11271.82    284.18399    284.18399    68611.747    68611.747   -1221.0945   -1221.0945 
   18000   -11117.038   -11117.038   -11269.765   -11269.765    295.46038    295.46038    68509.033    68509.033     428.8487     428.8487 
Loop time of 176.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.066 hours/ns, 5.661 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.14     | 176.14     | 176.14     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11782    | 0.11782    | 0.11782    |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33153    | 0.33153    | 0.33153    |   0.0 |  0.19
Other   |            | 0.05131    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7152 ave 7152 max 7152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274379 ave 274379 max 274379 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548758 ave 548758 max 548758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548758
Ave neighs/atom = 137.19
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.35693867338, Press = 2.34785787586095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11117.038   -11117.038   -11269.765   -11269.765    295.46038    295.46038    68509.033    68509.033     428.8487     428.8487 
   19000   -11117.896   -11117.896   -11271.758   -11271.758     297.6555     297.6555    68453.642    68453.642    1267.3968    1267.3968 
Loop time of 170.461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.350 hours/ns, 5.866 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.06     | 170.06     | 170.06     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047759   | 0.047759   | 0.047759   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33156    | 0.33156    | 0.33156    |   0.0 |  0.19
Other   |            | 0.02109    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7230 ave 7230 max 7230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274572 ave 274572 max 274572 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549144 ave 549144 max 549144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549144
Ave neighs/atom = 137.286
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.344059887853, Press = -1.24562539090477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11117.896   -11117.896   -11271.758   -11271.758     297.6555     297.6555    68453.642    68453.642    1267.3968    1267.3968 
   20000   -11122.951   -11122.951   -11274.403   -11274.403    292.99389    292.99389    68564.178    68564.178   -502.19684   -502.19684 
Loop time of 169.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.101 hours/ns, 5.897 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.04     | 169.04     | 169.04     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12811    | 0.12811    | 0.12811    |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37085    | 0.37085    | 0.37085    |   0.0 |  0.22
Other   |            | 0.02089    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7189 ave 7189 max 7189 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274658 ave 274658 max 274658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549316 ave 549316 max 549316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549316
Ave neighs/atom = 137.329
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.217037624356, Press = -0.893124446676812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11122.951   -11122.951   -11274.403   -11274.403    292.99389    292.99389    68564.178    68564.178   -502.19684   -502.19684 
   21000   -11122.953   -11122.953   -11271.347   -11271.347    287.07769    287.07769     68554.84     68554.84   -412.13732   -412.13732 
Loop time of 164.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.524 ns/day, 45.828 hours/ns, 6.061 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.45     | 164.45     | 164.45     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08776    | 0.08776    | 0.08776    |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40301    | 0.40301    | 0.40301    |   0.0 |  0.24
Other   |            | 0.04131    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7113 ave 7113 max 7113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274551 ave 274551 max 274551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549102 ave 549102 max 549102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549102
Ave neighs/atom = 137.275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.171009162671, Press = 1.23905155306093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11122.953   -11122.953   -11271.347   -11271.347    287.07769    287.07769     68554.84     68554.84   -412.13732   -412.13732 
   22000    -11118.75    -11118.75   -11271.775   -11271.775    296.03835    296.03835    68494.736    68494.736    453.31002    453.31002 
Loop time of 138.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.497 hours/ns, 7.216 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.21     | 138.21     | 138.21     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087274   | 0.087274   | 0.087274   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27468    | 0.27468    | 0.27468    |   0.0 |  0.20
Other   |            | 0.02112    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7072 ave 7072 max 7072 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274537 ave 274537 max 274537 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549074 ave 549074 max 549074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549074
Ave neighs/atom = 137.268
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.197694680495, Press = 0.680883985896236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -11118.75    -11118.75   -11271.775   -11271.775    296.03835    296.03835    68494.736    68494.736    453.31002    453.31002 
   23000   -11122.178   -11122.178   -11273.474   -11273.474    292.69102    292.69102     68491.15     68491.15    642.31118    642.31118 
Loop time of 118.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 32.999 hours/ns, 8.418 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.53     | 118.53     | 118.53     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047515   | 0.047515   | 0.047515   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19468    | 0.19468    | 0.19468    |   0.0 |  0.16
Other   |            | 0.02177    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7107 ave 7107 max 7107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274571 ave 274571 max 274571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549142 ave 549142 max 549142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549142
Ave neighs/atom = 137.286
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68531.1862225462

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0