# 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 3.614999994635582*${_u_distance}
variable latticeconst_converted equal 3.614999994635582*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61499999463558
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00051713 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6331646897    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*1*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6331646897*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6331646897 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 = 7.99501
  ghost atom cutoff = 7.99501
  binsize = 3.99751, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.99501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47241.633    47241.633    3426.1393    3426.1393 
    1000   -13844.546   -13844.546   -13998.703   -13998.703     298.2273     298.2273    47956.458    47956.458   -1079.0064   -1079.0064 
Loop time of 36.6657 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.356 ns/day, 10.185 hours/ns, 27.273 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.144     | 36.144     | 36.144     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053509   | 0.053509   | 0.053509   |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.42642    | 0.42642    | 0.42642    |   0.0 |  1.16
Other   |            | 0.04221    |            |       |  0.12

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

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13844.546   -13844.546   -13998.703   -13998.703     298.2273     298.2273    47956.458    47956.458   -1079.0064   -1079.0064 
    2000   -13858.443   -13858.443   -14008.138   -14008.138    289.59451    289.59451    47873.803    47873.803    149.93957    149.93957 
Loop time of 38.8072 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.226 ns/day, 10.780 hours/ns, 25.768 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.135     | 38.135     | 38.135     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093969   | 0.093969   | 0.093969   |   0.0 |  0.24
Output  | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 |   0.0 |  0.00
Modify  | 0.47631    | 0.47631    | 0.47631    |   0.0 |  1.23
Other   |            | 0.1022     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715320 ave 715320 max 715320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715320
Ave neighs/atom = 178.83
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13858.443   -13858.443   -14008.138   -14008.138    289.59451    289.59451    47873.803    47873.803    149.93957    149.93957 
    3000   -13849.869   -13849.869   -13998.475   -13998.475      287.489      287.489    47931.137    47931.137   -479.19729   -479.19729 
Loop time of 38.2341 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.621 hours/ns, 26.155 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    | 37.415     | 37.415     | 37.415     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19428    | 0.19428    | 0.19428    |   0.0 |  0.51
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.58243    | 0.58243    | 0.58243    |   0.0 |  1.52
Other   |            | 0.04197    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715838 ave 715838 max 715838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715838
Ave neighs/atom = 178.959
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13849.869   -13849.869   -13998.475   -13998.475      287.489      287.489    47931.137    47931.137   -479.19729   -479.19729 
    4000    -13858.35    -13858.35   -14006.795   -14006.795    287.17727    287.17727     47866.62     47866.62    545.09862    545.09862 
Loop time of 36.5767 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.024     | 36.024     | 36.024     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094323   | 0.094323   | 0.094323   |   0.0 |  0.26
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.39664    | 0.39664    | 0.39664    |   0.0 |  1.08
Other   |            | 0.06197    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715804 ave 715804 max 715804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715804
Ave neighs/atom = 178.951
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13858.35    -13858.35   -14006.795   -14006.795    287.17727    287.17727     47866.62     47866.62    545.09862    545.09862 
    5000   -13850.101   -13850.101   -13999.331   -13999.331    288.69392    288.69392     47899.48     47899.48    400.33324    400.33324 
Loop time of 35.9654 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.990 hours/ns, 27.804 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.445     | 35.445     | 35.445     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13428    | 0.13428    | 0.13428    |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.36469    | 0.36469    | 0.36469    |   0.0 |  1.01
Other   |            | 0.0219     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715584 ave 715584 max 715584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715584
Ave neighs/atom = 178.896
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 = 297.151099479847, Press = -640.183088664012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13850.101   -13850.101   -13999.331   -13999.331    288.69392    288.69392     47899.48     47899.48    400.33324    400.33324 
    6000   -13856.387   -13856.387   -14006.907   -14006.907    291.19118    291.19118     47888.17     47888.17   -135.74775   -135.74775 
Loop time of 35.1769 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.456 ns/day, 9.771 hours/ns, 28.428 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.589     | 34.589     | 34.589     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13404    | 0.13404    | 0.13404    |   0.0 |  0.38
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.38242    | 0.38242    | 0.38242    |   0.0 |  1.09
Other   |            | 0.07166    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  716110 ave 716110 max 716110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716110
Ave neighs/atom = 179.028
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 = 293.07069701111, Press = -6.34608002476395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13856.387   -13856.387   -14006.907   -14006.907    291.19118    291.19118     47888.17     47888.17   -135.74775   -135.74775 
    7000     -13852.6     -13852.6   -14005.805   -14005.805    296.38574    296.38574    47874.094    47874.094    534.96721    534.96721 
Loop time of 34.7064 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.489 ns/day, 9.641 hours/ns, 28.813 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.108     | 34.108     | 34.108     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18467    | 0.18467    | 0.18467    |   0.0 |  0.53
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.39194    | 0.39194    | 0.39194    |   0.0 |  1.13
Other   |            | 0.0221     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715686 ave 715686 max 715686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715686
Ave neighs/atom = 178.922
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 = 293.405797680826, Press = -32.2294647713401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -13852.6     -13852.6   -14005.805   -14005.805    296.38574    296.38574    47874.094    47874.094    534.96721    534.96721 
    8000   -13850.857   -13850.857   -14002.739   -14002.739    293.82644    293.82644    47981.254    47981.254   -2330.7703   -2330.7703 
Loop time of 33.6955 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.564 ns/day, 9.360 hours/ns, 29.678 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.085     | 33.085     | 33.085     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15398    | 0.15398    | 0.15398    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36118    | 0.36118    | 0.36118    |   0.0 |  1.07
Other   |            | 0.09574    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715846 ave 715846 max 715846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715846
Ave neighs/atom = 178.962
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 = 292.981855507356, Press = -1.57572610381425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13850.857   -13850.857   -14002.739   -14002.739    293.82644    293.82644    47981.254    47981.254   -2330.7703   -2330.7703 
    9000   -13856.645   -13856.645    -14007.94    -14007.94    292.69158    292.69158    47821.887    47821.887    1775.0296    1775.0296 
Loop time of 34.1896 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.527 ns/day, 9.497 hours/ns, 29.249 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.643     | 33.643     | 33.643     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11447    | 0.11447    | 0.11447    |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37021    | 0.37021    | 0.37021    |   0.0 |  1.08
Other   |            | 0.06193    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  714708 ave 714708 max 714708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714708
Ave neighs/atom = 178.677
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 = 293.25021777093, Press = -4.17568236621154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13856.645   -13856.645    -14007.94    -14007.94    292.69158    292.69158    47821.887    47821.887    1775.0296    1775.0296 
   10000   -13846.982   -13846.982   -14000.392   -14000.392    296.78208    296.78208    47949.394    47949.394   -1047.6512   -1047.6512 
Loop time of 33.9031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.418 hours/ns, 29.496 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.358     | 33.358     | 33.358     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093729   | 0.093729   | 0.093729   |   0.0 |  0.28
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.38975    | 0.38975    | 0.38975    |   0.0 |  1.15
Other   |            | 0.0619     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  716406 ave 716406 max 716406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716406
Ave neighs/atom = 179.101
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 = 293.40180404487, Press = -10.7888089595853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13846.982   -13846.982   -14000.392   -14000.392    296.78208    296.78208    47949.394    47949.394   -1047.6512   -1047.6512 
   11000   -13854.842   -13854.842   -14004.166   -14004.166    288.87714    288.87714    47863.256    47863.256    931.29347    931.29347 
Loop time of 33.1365 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.607 ns/day, 9.205 hours/ns, 30.178 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.638     | 32.638     | 32.638     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12653    | 0.12653    | 0.12653    |   0.0 |  0.38
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.35061    | 0.35061    | 0.35061    |   0.0 |  1.06
Other   |            | 0.02174    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  714988 ave 714988 max 714988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714988
Ave neighs/atom = 178.747
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 = 293.583420971297, Press = -0.763087810211806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13854.842   -13854.842   -14004.166   -14004.166    288.87714    288.87714    47863.256    47863.256    931.29347    931.29347 
   12000   -13846.182   -13846.182   -14000.651   -14000.651    298.82954    298.82954    47936.501    47936.501   -706.03996   -706.03996 
Loop time of 33.3104 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.594 ns/day, 9.253 hours/ns, 30.021 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.821     | 32.821     | 32.821     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073881   | 0.073881   | 0.073881   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35388    | 0.35388    | 0.35388    |   0.0 |  1.06
Other   |            | 0.0617     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715690 ave 715690 max 715690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715690
Ave neighs/atom = 178.923
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 = 293.700288235058, Press = -9.36307251137441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13846.182   -13846.182   -14000.651   -14000.651    298.82954    298.82954    47936.501    47936.501   -706.03996   -706.03996 
   13000   -13858.469   -13858.469   -14006.579   -14006.579    286.52858    286.52858    47891.811    47891.811   -148.20512   -148.20512 
Loop time of 34.4842 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.505 ns/day, 9.579 hours/ns, 28.999 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.947     | 33.947     | 33.947     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11384    | 0.11384    | 0.11384    |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40068    | 0.40068    | 0.40068    |   0.0 |  1.16
Other   |            | 0.02225    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715342 ave 715342 max 715342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715342
Ave neighs/atom = 178.835
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 = 293.710551254142, Press = -0.0119162449644468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13858.469   -13858.469   -14006.579   -14006.579    286.52858    286.52858    47891.811    47891.811   -148.20512   -148.20512 
   14000   -13851.686   -13851.686   -14005.677   -14005.677    297.90659    297.90659     47885.52     47885.52    263.72032    263.72032 
Loop time of 32.5037 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.658 ns/day, 9.029 hours/ns, 30.766 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.153     | 32.153     | 32.153     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054226   | 0.054226   | 0.054226   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25419    | 0.25419    | 0.25419    |   0.0 |  0.78
Other   |            | 0.04186    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715420 ave 715420 max 715420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715420
Ave neighs/atom = 178.855
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 = 293.56864790268, Press = -4.85156378569955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13851.686   -13851.686   -14005.677   -14005.677    297.90659    297.90659     47885.52     47885.52    263.72032    263.72032 
   15000   -13850.802   -13850.802   -14003.521   -14003.521    295.44443    295.44443    47917.852    47917.852   -511.80525   -511.80525 
Loop time of 33.9802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.543 ns/day, 9.439 hours/ns, 29.429 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    | 33.453     | 33.453     | 33.453     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13415    | 0.13415    | 0.13415    |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37069    | 0.37069    | 0.37069    |   0.0 |  1.09
Other   |            | 0.02192    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715614 ave 715614 max 715614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715614
Ave neighs/atom = 178.904
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 = 293.433048739747, Press = -2.13246673134406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13850.802   -13850.802   -14003.521   -14003.521    295.44443    295.44443    47917.852    47917.852   -511.80525   -511.80525 
   16000   -13854.143   -13854.143   -14006.934   -14006.934    295.58449    295.58449    47865.043    47865.043    594.71701    594.71701 
Loop time of 31.7265 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.723 ns/day, 8.813 hours/ns, 31.519 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.159     | 31.159     | 31.159     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.114      | 0.114      | 0.114      |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39163    | 0.39163    | 0.39163    |   0.0 |  1.23
Other   |            | 0.06176    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715416 ave 715416 max 715416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715416
Ave neighs/atom = 178.854
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 = 293.515388064226, Press = -3.29112957431607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13854.143   -13854.143   -14006.934   -14006.934    295.58449    295.58449    47865.043    47865.043    594.71701    594.71701 
   17000   -13853.673   -13853.673   -14003.907   -14003.907    290.63803    290.63803    47996.877    47996.877    -2908.109    -2908.109 
Loop time of 32.0386 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.697 ns/day, 8.900 hours/ns, 31.212 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.572     | 31.572     | 31.572     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094242   | 0.094242   | 0.094242   |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32998    | 0.32998    | 0.32998    |   0.0 |  1.03
Other   |            | 0.04188    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  716044 ave 716044 max 716044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716044
Ave neighs/atom = 179.011
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.41130149457, Press = -5.357736685681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13853.673   -13853.673   -14003.907   -14003.907    290.63803    290.63803    47996.877    47996.877    -2908.109    -2908.109 
   18000   -13858.111   -13858.111   -14007.874   -14007.874    289.72645    289.72645    47823.722    47823.722    1737.8819    1737.8819 
Loop time of 34.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.481 ns/day, 9.672 hours/ns, 28.720 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.252     | 34.252     | 34.252     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11433    | 0.11433    | 0.11433    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41092    | 0.41092    | 0.41092    |   0.0 |  1.18
Other   |            | 0.04177    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  714406 ave 714406 max 714406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714406
Ave neighs/atom = 178.601
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 = 293.356210213225, Press = 0.378135025619483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13858.111   -13858.111   -14007.874   -14007.874    289.72645    289.72645    47823.722    47823.722    1737.8819    1737.8819 
   19000   -13853.627   -13853.627   -14003.097   -14003.097    289.15981    289.15981    47920.494    47920.494   -626.12341   -626.12341 
Loop time of 35.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.976 hours/ns, 27.844 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.358     | 35.358     | 35.358     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10483    | 0.10483    | 0.10483    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4107     | 0.4107     | 0.4107     |   0.0 |  1.14
Other   |            | 0.04185    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715932 ave 715932 max 715932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715932
Ave neighs/atom = 178.983
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 = 293.19540801129, Press = -4.81160541142665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13853.627   -13853.627   -14003.097   -14003.097    289.15981    289.15981    47920.494    47920.494   -626.12341   -626.12341 
   20000   -13856.353   -13856.353   -14009.345   -14009.345    295.97183    295.97183    47873.715    47873.715    180.00805    180.00805 
Loop time of 35.8741 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.408 ns/day, 9.965 hours/ns, 27.875 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.258     | 35.258     | 35.258     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11371    | 0.11371    | 0.11371    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46064    | 0.46064    | 0.46064    |   0.0 |  1.28
Other   |            | 0.04167    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715410 ave 715410 max 715410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715410
Ave neighs/atom = 178.852
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
47892.639391997

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0