# 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 4.080053436756135*${_u_distance}
variable latticeconst_converted equal 4.080053436756135*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08005343675613
Lattice spacing in x,y,z = 4.08005 4.08005 4.08005
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205231 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67919.9806238031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9806238031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9806238031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9806238031/(1*1*${_u_distance})
variable      V0_metal equal 67919.9806238031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67919.9806238031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67919.9806238031 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15568.488   -15568.488    -15720.02    -15720.02       293.15       293.15    67919.981    67919.981    2383.0388    2383.0388 
    1000   -15396.268   -15396.268   -15550.172   -15550.172    297.73737    297.73737    69103.324    69103.324   -2133.3849   -2133.3849 
Loop time of 28.8962 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.990 ns/day, 8.027 hours/ns, 34.607 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.422     | 28.422     | 28.422     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14302    | 0.14302    | 0.14302    |   0.0 |  0.49
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29055    | 0.29055    | 0.29055    |   0.0 |  1.01
Other   |            | 0.041      |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15396.268   -15396.268   -15550.172   -15550.172    297.73737    297.73737    69103.324    69103.324   -2133.3849   -2133.3849 
    2000    -15419.09    -15419.09   -15567.185   -15567.185    286.49974    286.49974    68881.807    68881.807    726.95187    726.95187 
Loop time of 28.7648 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.004 ns/day, 7.990 hours/ns, 34.765 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.268     | 28.268     | 28.268     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11304    | 0.11304    | 0.11304    |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.3224     | 0.3224     | 0.3224     |   0.0 |  1.12
Other   |            | 0.06125    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  566226 ave 566226 max 566226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566226
Ave neighs/atom = 141.556
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15419.09    -15419.09   -15567.185   -15567.185    286.49974    286.49974    68881.807    68881.807    726.95187    726.95187 
    3000   -15407.375   -15407.375   -15562.744   -15562.744    300.57078    300.57078    68917.401    68917.401     517.8389     517.8389 
Loop time of 29.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.944 ns/day, 8.151 hours/ns, 34.079 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.943     | 28.943     | 28.943     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093326   | 0.093326   | 0.093326   |   0.0 |  0.32
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.26629    | 0.26629    | 0.26629    |   0.0 |  0.91
Other   |            | 0.04136    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  566538 ave 566538 max 566538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566538
Ave neighs/atom = 141.635
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15407.375   -15407.375   -15562.744   -15562.744    300.57078    300.57078    68917.401    68917.401     517.8389     517.8389 
    4000   -15416.861   -15416.861   -15563.868   -15563.868    284.39543    284.39543    68948.492    68948.492   -452.07076   -452.07076 
Loop time of 29.6532 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.914 ns/day, 8.237 hours/ns, 33.723 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.157     | 29.157     | 29.157     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093182   | 0.093182   | 0.093182   |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34191    | 0.34191    | 0.34191    |   0.0 |  1.15
Other   |            | 0.0611     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  566020 ave 566020 max 566020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566020
Ave neighs/atom = 141.505
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15416.861   -15416.861   -15563.868   -15563.868    284.39543    284.39543    68948.492    68948.492   -452.07076   -452.07076 
    5000   -15412.675   -15412.675   -15563.686   -15563.686    292.13996    292.13996    68942.369    68942.369   -199.80379   -199.80379 
Loop time of 28.5858 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.022 ns/day, 7.941 hours/ns, 34.982 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.975     | 27.975     | 27.975     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11361    | 0.11361    | 0.11361    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39606    | 0.39606    | 0.39606    |   0.0 |  1.39
Other   |            | 0.1015     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  565712 ave 565712 max 565712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565712
Ave neighs/atom = 141.428
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 = 287.091886352017, Press = -167.139533657031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15412.675   -15412.675   -15563.686   -15563.686    292.13996    292.13996    68942.369    68942.369   -199.80379   -199.80379 
    6000   -15414.514   -15414.514   -15567.182   -15567.182    295.34541    295.34541    68888.132    68888.132    616.12948    616.12948 
Loop time of 29.2663 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.952 ns/day, 8.130 hours/ns, 34.169 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    | 28.548     | 28.548     | 28.548     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13315    | 0.13315    | 0.13315    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48538    | 0.48538    | 0.48538    |   0.0 |  1.66
Other   |            | 0.09994    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  566118 ave 566118 max 566118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566118
Ave neighs/atom = 141.53
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 = 293.335879061101, Press = -21.7073459661707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15414.514   -15414.514   -15567.182   -15567.182    295.34541    295.34541    68888.132    68888.132    616.12948    616.12948 
    7000    -15408.34    -15408.34   -15561.833   -15561.833     296.9437     296.9437    68911.983    68911.983    733.04492    733.04492 
Loop time of 27.9083 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.096 ns/day, 7.752 hours/ns, 35.832 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    | 27.405     | 27.405     | 27.405     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11318    | 0.11318    | 0.11318    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34922    | 0.34922    | 0.34922    |   0.0 |  1.25
Other   |            | 0.04132    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  565814 ave 565814 max 565814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565814
Ave neighs/atom = 141.453
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 = 293.044252707872, Press = 18.1792346728409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -15408.34    -15408.34   -15561.833   -15561.833     296.9437     296.9437    68911.983    68911.983    733.04492    733.04492 
    8000   -15414.136   -15414.136   -15564.715   -15564.715    291.30536    291.30536    68978.503    68978.503   -1279.8573   -1279.8573 
Loop time of 27.4398 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.149 ns/day, 7.622 hours/ns, 36.443 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.96      | 26.96      | 26.96      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11303    | 0.11303    | 0.11303    |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30523    | 0.30523    | 0.30523    |   0.0 |  1.11
Other   |            | 0.06117    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  566028 ave 566028 max 566028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566028
Ave neighs/atom = 141.507
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 = 293.133802230908, Press = -1.19529277275271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15414.136   -15414.136   -15564.715   -15564.715    291.30536    291.30536    68978.503    68978.503   -1279.8573   -1279.8573 
    9000    -15411.19    -15411.19   -15560.988   -15560.988    289.79488    289.79488    68935.892    68935.892    254.03828    254.03828 
Loop time of 27.9856 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.087 ns/day, 7.774 hours/ns, 35.733 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    | 27.42      | 27.42      | 27.42      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12438    | 0.12438    | 0.12438    |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37931    | 0.37931    | 0.37931    |   0.0 |  1.36
Other   |            | 0.06147    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  565798 ave 565798 max 565798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565798
Ave neighs/atom = 141.45
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 = 293.450518756818, Press = -8.56222009656103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -15411.19    -15411.19   -15560.988   -15560.988    289.79488    289.79488    68935.892    68935.892    254.03828    254.03828 
   10000   -15412.983   -15412.983   -15564.751   -15564.751    293.60474    293.60474     68954.26     68954.26   -661.39581   -661.39581 
Loop time of 26.3759 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.276 ns/day, 7.327 hours/ns, 37.913 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    | 25.662     | 25.662     | 25.662     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14425    | 0.14425    | 0.14425    |   0.0 |  0.55
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.46812    | 0.46812    | 0.46812    |   0.0 |  1.77
Other   |            | 0.1016     |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  566132 ave 566132 max 566132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566132
Ave neighs/atom = 141.533
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 = 293.443164371904, Press = 0.481222123760962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15412.983   -15412.983   -15564.751   -15564.751    293.60474    293.60474     68954.26     68954.26   -661.39581   -661.39581 
   11000   -15411.414   -15411.414   -15562.253   -15562.253    291.80908    291.80908    68973.988    68973.988   -820.43861   -820.43861 
Loop time of 24.7763 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.487 ns/day, 6.882 hours/ns, 40.361 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.334     | 24.334     | 24.334     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12315    | 0.12315    | 0.12315    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29787    | 0.29787    | 0.29787    |   0.0 |  1.20
Other   |            | 0.02103    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  565770 ave 565770 max 565770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565770
Ave neighs/atom = 141.442
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 = 293.478213491921, Press = -1.95166316215717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15411.414   -15411.414   -15562.253   -15562.253    291.80908    291.80908    68973.988    68973.988   -820.43861   -820.43861 
   12000    -15411.76    -15411.76   -15563.532   -15563.532     293.6138     293.6138    68905.398    68905.398    661.25594    661.25594 
Loop time of 23.9182 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.612 ns/day, 6.644 hours/ns, 41.809 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.418     | 23.418     | 23.418     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093698   | 0.093698   | 0.093698   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38521    | 0.38521    | 0.38521    |   0.0 |  1.61
Other   |            | 0.02125    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  565918 ave 565918 max 565918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565918
Ave neighs/atom = 141.48
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 = 293.493848105496, Press = -0.646078405634223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15411.76    -15411.76   -15563.532   -15563.532     293.6138     293.6138    68905.398    68905.398    661.25594    661.25594 
   13000   -15413.781   -15413.781   -15567.494   -15567.494    297.36925    297.36925    68895.008    68895.008    430.78642    430.78642 
Loop time of 21.9295 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.940 ns/day, 6.092 hours/ns, 45.601 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.53      | 21.53      | 21.53      |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053344   | 0.053344   | 0.053344   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28529    | 0.28529    | 0.28529    |   0.0 |  1.30
Other   |            | 0.06115    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  566444 ave 566444 max 566444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566444
Ave neighs/atom = 141.611
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 = 293.433560108708, Press = -0.0266244421456668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15413.781   -15413.781   -15567.494   -15567.494    297.36925    297.36925    68895.008    68895.008    430.78642    430.78642 
   14000   -15412.135   -15412.135   -15562.095   -15562.095     290.1083     290.1083    69014.097    69014.097   -1694.6525   -1694.6525 
Loop time of 23.3186 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.705 ns/day, 6.477 hours/ns, 42.884 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.759     | 22.759     | 22.759     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13311    | 0.13311    | 0.13311    |   0.0 |  0.57
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 0.34483    | 0.34483    | 0.34483    |   0.0 |  1.48
Other   |            | 0.08106    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  565828 ave 565828 max 565828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565828
Ave neighs/atom = 141.457
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 = 293.318953719435, Press = -1.00098527735842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15412.135   -15412.135   -15562.095   -15562.095     290.1083     290.1083    69014.097    69014.097   -1694.6525   -1694.6525 
   15000   -15408.035   -15408.035   -15564.458   -15564.458    302.60999    302.60999    68948.175    68948.175   -364.94016   -364.94016 
Loop time of 21.8513 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.954 ns/day, 6.070 hours/ns, 45.764 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.49      | 21.49      | 21.49      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05319    | 0.05319    | 0.05319    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2664     | 0.2664     | 0.2664     |   0.0 |  1.22
Other   |            | 0.04145    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  565762 ave 565762 max 565762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565762
Ave neighs/atom = 141.44
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 = 293.278909923934, Press = 2.31824758761512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15408.035   -15408.035   -15564.458   -15564.458    302.60999    302.60999    68948.175    68948.175   -364.94016   -364.94016 
   16000   -15409.689   -15409.689   -15563.007   -15563.007    296.60461    296.60461    68893.529    68893.529    979.55094    979.55094 
Loop time of 23.5158 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.674 ns/day, 6.532 hours/ns, 42.525 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.127     | 23.127     | 23.127     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073042   | 0.073042   | 0.073042   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27482    | 0.27482    | 0.27482    |   0.0 |  1.17
Other   |            | 0.04116    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565708 ave 565708 max 565708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565708
Ave neighs/atom = 141.427
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 = 293.417373829832, Press = -1.96349751564123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15409.689   -15409.689   -15563.007   -15563.007    296.60461    296.60461    68893.529    68893.529    979.55094    979.55094 
   17000   -15412.358   -15412.358     -15564.2     -15564.2    293.74757    293.74757     68944.67     68944.67   -336.36296   -336.36296 
Loop time of 23.0971 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.741 ns/day, 6.416 hours/ns, 43.296 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.678     | 22.678     | 22.678     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11338    | 0.11338    | 0.11338    |   0.0 |  0.49
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26435    | 0.26435    | 0.26435    |   0.0 |  1.14
Other   |            | 0.04112    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  566322 ave 566322 max 566322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566322
Ave neighs/atom = 141.581
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 = 293.424072598587, Press = 5.0559876387309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15412.358   -15412.358     -15564.2     -15564.2    293.74757    293.74757     68944.67     68944.67   -336.36296   -336.36296 
   18000   -15421.079   -15421.079   -15568.324   -15568.324    284.85582    284.85582    68982.512    68982.512   -1861.2025   -1861.2025 
Loop time of 22.4055 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.856 ns/day, 6.224 hours/ns, 44.632 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.073     | 22.073     | 22.073     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08735    | 0.08735    | 0.08735    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22454    | 0.22454    | 0.22454    |   0.0 |  1.00
Other   |            | 0.02104    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  566022 ave 566022 max 566022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566022
Ave neighs/atom = 141.506
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 = 293.341574104447, Press = -0.838817627849878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15421.079   -15421.079   -15568.324   -15568.324    284.85582    284.85582    68982.512    68982.512   -1861.2025   -1861.2025 
   19000   -15412.243   -15412.243   -15562.702   -15562.702    291.07376    291.07376    68943.102    68943.102   -150.45878   -150.45878 
Loop time of 20.8941 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.135 ns/day, 5.804 hours/ns, 47.860 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.573     | 20.573     | 20.573     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053972   | 0.053972   | 0.053972   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24586    | 0.24586    | 0.24586    |   0.0 |  1.18
Other   |            | 0.02131    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  565660 ave 565660 max 565660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565660
Ave neighs/atom = 141.415
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 = 293.282214436164, Press = -1.43288517471592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15412.243   -15412.243   -15562.702   -15562.702    291.07376    291.07376    68943.102    68943.102   -150.45878   -150.45878 
   20000   -15416.896   -15416.896   -15566.103   -15566.103    288.65028    288.65028    68910.718    68910.718    121.83835    121.83835 
Loop time of 20.9631 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.122 ns/day, 5.823 hours/ns, 47.703 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.493     | 20.493     | 20.493     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16408    | 0.16408    | 0.16408    |   0.0 |  0.78
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28456    | 0.28456    | 0.28456    |   0.0 |  1.36
Other   |            | 0.02135    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  566130 ave 566130 max 566130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566130
Ave neighs/atom = 141.532
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.326935022406, Press = 1.58852614272909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15416.896   -15416.896   -15566.103   -15566.103    288.65028    288.65028    68910.718    68910.718    121.83835    121.83835 
   21000   -15410.945   -15410.945   -15562.533   -15562.533    293.25711    293.25711    68977.553    68977.553   -927.17312   -927.17312 
Loop time of 20.1594 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.286 ns/day, 5.600 hours/ns, 49.605 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.781     | 19.781     | 19.781     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072928   | 0.072928   | 0.072928   |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2844     | 0.2844     | 0.2844     |   0.0 |  1.41
Other   |            | 0.02091    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  565822 ave 565822 max 565822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565822
Ave neighs/atom = 141.456
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 = 293.230231107296, Press = 0.828348581039278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15410.945   -15410.945   -15562.533   -15562.533    293.25711    293.25711    68977.553    68977.553   -927.17312   -927.17312 
   22000   -15411.939   -15411.939   -15567.632   -15567.632    301.19789    301.19789    68894.472    68894.472    423.09781    423.09781 
Loop time of 17.9939 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.802 ns/day, 4.998 hours/ns, 55.574 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.573     | 17.573     | 17.573     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053106   | 0.053106   | 0.053106   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3265     | 0.3265     | 0.3265     |   0.0 |  1.81
Other   |            | 0.04117    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  565578 ave 565578 max 565578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565578
Ave neighs/atom = 141.394
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 = 293.3087754568, Press = -2.46936973391753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15411.939   -15411.939   -15567.632   -15567.632    301.19789    301.19789    68894.472    68894.472    423.09781    423.09781 
   23000   -15408.898   -15408.898   -15562.185   -15562.185    296.54507    296.54507    68851.926    68851.926    2088.6312    2088.6312 
Loop time of 17.8055 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.852 ns/day, 4.946 hours/ns, 56.162 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.516     | 17.516     | 17.516     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066287   | 0.066287   | 0.066287   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18247    | 0.18247    | 0.18247    |   0.0 |  1.02
Other   |            | 0.04085    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  565616 ave 565616 max 565616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565616
Ave neighs/atom = 141.404
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 = 293.278754718733, Press = 0.96161696272966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15408.898   -15408.898   -15562.185   -15562.185    296.54507    296.54507    68851.926    68851.926    2088.6312    2088.6312 
   24000   -15411.729   -15411.729    -15566.18    -15566.18    298.79647    298.79647    68968.203    68968.203   -1100.0998   -1100.0998 
Loop time of 15.9371 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.421 ns/day, 4.427 hours/ns, 62.747 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.674     | 15.674     | 15.674     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055512   | 0.055512   | 0.055512   |   0.0 |  0.35
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.18634    | 0.18634    | 0.18634    |   0.0 |  1.17
Other   |            | 0.02139    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  566350 ave 566350 max 566350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566350
Ave neighs/atom = 141.588
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 = 293.292960932094, Press = 0.35900544619262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15411.729   -15411.729    -15566.18    -15566.18    298.79647    298.79647    68968.203    68968.203   -1100.0998   -1100.0998 
   25000   -15411.329   -15411.329   -15565.924   -15565.924    299.07309    299.07309    68890.999    68890.999    711.84428    711.84428 
Loop time of 18.9195 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.567 ns/day, 5.255 hours/ns, 52.856 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.47      | 18.47      | 18.47      |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13324    | 0.13324    | 0.13324    |   0.0 |  0.70
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29525    | 0.29525    | 0.29525    |   0.0 |  1.56
Other   |            | 0.02118    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  565776 ave 565776 max 565776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565776
Ave neighs/atom = 141.444
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 = 293.302698865974, Press = -1.70779961461516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15411.329   -15411.329   -15565.924   -15565.924    299.07309    299.07309    68890.999    68890.999    711.84428    711.84428 
   26000   -15409.124   -15409.124   -15563.052   -15563.052    297.78504    297.78504    68893.531    68893.531    1089.1584    1089.1584 
Loop time of 17.7838 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.858 ns/day, 4.940 hours/ns, 56.231 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.486     | 17.486     | 17.486     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053314   | 0.053314   | 0.053314   |   0.0 |  0.30
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.20365    | 0.20365    | 0.20365    |   0.0 |  1.15
Other   |            | 0.04124    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  566034 ave 566034 max 566034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566034
Ave neighs/atom = 141.508
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
68933.1353646378

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0