# 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 3.8900000274181403*${_u_distance}
variable latticeconst_converted equal 3.8900000274181403*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.89000002741814
Lattice spacing in x,y,z = 3.89 3.89 3.89
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.9 38.9 38.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000348091 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58863.8702446821    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*1*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58863.8702446821*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58863.8702446821 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15509.144   -15509.144       -15640       -15640       253.15       253.15     58863.87     58863.87    2374.3957    2374.3957 
    1000   -15365.368   -15365.368   -15500.862   -15500.862    262.12082    262.12082    59358.912    59358.912    102.37116    102.37116 
Loop time of 14.0233 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.161 ns/day, 3.895 hours/ns, 71.310 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.708     | 13.708     | 13.708     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099552   | 0.099552   | 0.099552   |   0.0 |  0.71
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.19593    | 0.19593    | 0.19593    |   0.0 |  1.40
Other   |            | 0.01956    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15365.368   -15365.368   -15500.862   -15500.862    262.12082    262.12082    59358.912    59358.912    102.37116    102.37116 
    2000    -15377.89    -15377.89   -15512.003   -15512.003    259.45108    259.45108    59372.479    59372.479   -1473.6123   -1473.6123 
Loop time of 12.9095 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.693 ns/day, 3.586 hours/ns, 77.462 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.608     | 12.608     | 12.608     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041256   | 0.041256   | 0.041256   |   0.0 |  0.32
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.22003    | 0.22003    | 0.22003    |   0.0 |  1.70
Other   |            | 0.04009    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440212 ave 440212 max 440212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440212
Ave neighs/atom = 110.053
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15377.89    -15377.89   -15512.003   -15512.003    259.45108    259.45108    59372.479    59372.479   -1473.6123   -1473.6123 
    3000   -15371.109   -15371.109   -15505.504   -15505.504    259.99687    259.99687    59391.977    59391.977    -1350.979    -1350.979 
Loop time of 14.5276 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.947 ns/day, 4.035 hours/ns, 68.834 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.171     | 14.171     | 14.171     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079926   | 0.079926   | 0.079926   |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.25651    | 0.25651    | 0.25651    |   0.0 |  1.77
Other   |            | 0.01978    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440032 ave 440032 max 440032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440032
Ave neighs/atom = 110.008
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15371.109   -15371.109   -15505.504   -15505.504    259.99687    259.99687    59391.977    59391.977    -1350.979    -1350.979 
    4000   -15375.073   -15375.073   -15507.889   -15507.889    256.94251    256.94251    59372.784    59372.784   -1022.7583   -1022.7583 
Loop time of 14.9087 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.795 ns/day, 4.141 hours/ns, 67.075 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.501     | 14.501     | 14.501     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080176   | 0.080176   | 0.080176   |   0.0 |  0.54
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.28027    | 0.28027    | 0.28027    |   0.0 |  1.88
Other   |            | 0.04685    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439334 ave 439334 max 439334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439334
Ave neighs/atom = 109.834
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15375.073   -15375.073   -15507.889   -15507.889    256.94251    256.94251    59372.784    59372.784   -1022.7583   -1022.7583 
    5000   -15374.475   -15374.475   -15507.667   -15507.667    257.66938    257.66938    59332.051    59332.051    215.76053    215.76053 
Loop time of 14.5897 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.922 ns/day, 4.053 hours/ns, 68.541 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.221     | 14.221     | 14.221     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080046   | 0.080046   | 0.080046   |   0.0 |  0.55
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26859    | 0.26859    | 0.26859    |   0.0 |  1.84
Other   |            | 0.01987    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440688 ave 440688 max 440688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440688
Ave neighs/atom = 110.172
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 255.98549785179, Press = -69.5403230758944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15374.475   -15374.475   -15507.667   -15507.667    257.66938    257.66938    59332.051    59332.051    215.76053    215.76053 
    6000   -15375.103   -15375.103   -15507.211   -15507.211    255.57123    255.57123    59324.677    59324.677    579.56337    579.56337 
Loop time of 14.4237 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.990 ns/day, 4.007 hours/ns, 69.330 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.011     | 14.011     | 14.011     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12032    | 0.12032    | 0.12032    |   0.0 |  0.83
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25201    | 0.25201    | 0.25201    |   0.0 |  1.75
Other   |            | 0.03989    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440812 ave 440812 max 440812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440812
Ave neighs/atom = 110.203
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.745095487552, Press = 9.65631705190023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15375.103   -15375.103   -15507.211   -15507.211    255.57123    255.57123    59324.677    59324.677    579.56337    579.56337 
    7000   -15374.486   -15374.486   -15508.338   -15508.338    258.94419    258.94419    59300.369    59300.369    1231.5184    1231.5184 
Loop time of 14.1717 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.097 ns/day, 3.937 hours/ns, 70.563 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.859     | 13.859     | 13.859     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040054   | 0.040054   | 0.040054   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25286    | 0.25286    | 0.25286    |   0.0 |  1.78
Other   |            | 0.01993    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  441602 ave 441602 max 441602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441602
Ave neighs/atom = 110.4
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.114340757205, Press = -2.33330739628198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15374.486   -15374.486   -15508.338   -15508.338    258.94419    258.94419    59300.369    59300.369    1231.5184    1231.5184 
    8000   -15377.492   -15377.492   -15506.944   -15506.944    250.43382    250.43382    59312.249    59312.249    881.66244    881.66244 
Loop time of 15.012 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.755 ns/day, 4.170 hours/ns, 66.613 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.61      | 14.61      | 14.61      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039595   | 0.039595   | 0.039595   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32318    | 0.32318    | 0.32318    |   0.0 |  2.15
Other   |            | 0.03964    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  442266 ave 442266 max 442266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442266
Ave neighs/atom = 110.567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.121719252787, Press = -7.2308318790894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15377.492   -15377.492   -15506.944   -15506.944    250.43382    250.43382    59312.249    59312.249    881.66244    881.66244 
    9000   -15374.377   -15374.377   -15506.105   -15506.105    254.83718    254.83718    59342.496    59342.496    26.199718    26.199718 
Loop time of 16.0948 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.368 ns/day, 4.471 hours/ns, 62.132 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.64      | 15.64      | 15.64      |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090388   | 0.090388   | 0.090388   |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34393    | 0.34393    | 0.34393    |   0.0 |  2.14
Other   |            | 0.01994    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  441920 ave 441920 max 441920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441920
Ave neighs/atom = 110.48
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 = 253.201363084115, Press = -10.3467588785488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15374.377   -15374.377   -15506.105   -15506.105    254.83718    254.83718    59342.496    59342.496    26.199718    26.199718 
   10000    -15379.87    -15379.87   -15510.108   -15510.108    251.95312    251.95312    59386.118    59386.118   -1754.6767   -1754.6767 
Loop time of 16.5352 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.225 ns/day, 4.593 hours/ns, 60.477 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.157     | 16.157     | 16.157     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060428   | 0.060428   | 0.060428   |   0.0 |  0.37
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.2778     | 0.2778     | 0.2778     |   0.0 |  1.68
Other   |            | 0.04009    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440648 ave 440648 max 440648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440648
Ave neighs/atom = 110.162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.962509310153, Press = -7.81949605332125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -15379.87    -15379.87   -15510.108   -15510.108    251.95312    251.95312    59386.118    59386.118   -1754.6767   -1754.6767 
   11000   -15369.283   -15369.283   -15501.422   -15501.422    255.63189    255.63189    59350.814    59350.814    272.34736    272.34736 
Loop time of 16.3116 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.297 ns/day, 4.531 hours/ns, 61.306 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    | 15.847     | 15.847     | 15.847     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060572   | 0.060572   | 0.060572   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34457    | 0.34457    | 0.34457    |   0.0 |  2.11
Other   |            | 0.05988    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439636 ave 439636 max 439636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439636
Ave neighs/atom = 109.909
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.960776644312, Press = 2.15401742126522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15369.283   -15369.283   -15501.422   -15501.422    255.63189    255.63189    59350.814    59350.814    272.34736    272.34736 
   12000   -15377.149   -15377.149   -15505.609   -15505.609    248.51509    248.51509    59341.571    59341.571    144.98942    144.98942 
Loop time of 20.3157 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.253 ns/day, 5.643 hours/ns, 49.223 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.719     | 19.719     | 19.719     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080111   | 0.080111   | 0.080111   |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.43604    | 0.43604    | 0.43604    |   0.0 |  2.15
Other   |            | 0.08015    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440668 ave 440668 max 440668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440668
Ave neighs/atom = 110.167
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.298001092278, Press = -1.75788355053869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15377.149   -15377.149   -15505.609   -15505.609    248.51509    248.51509    59341.571    59341.571    144.98942    144.98942 
   13000   -15374.954   -15374.954   -15504.875   -15504.875    251.34134    251.34134    59357.487    59357.487   -353.83988   -353.83988 
Loop time of 21.4686 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.024 ns/day, 5.964 hours/ns, 46.580 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    | 20.876     | 20.876     | 20.876     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082078   | 0.082078   | 0.082078   |   0.0 |  0.38
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.44943    | 0.44943    | 0.44943    |   0.0 |  2.09
Other   |            | 0.06062    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  441170 ave 441170 max 441170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441170
Ave neighs/atom = 110.293
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.369396469835, Press = -2.59525507341371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15374.954   -15374.954   -15504.875   -15504.875    251.34134    251.34134    59357.487    59357.487   -353.83988   -353.83988 
   14000   -15375.077   -15375.077   -15504.223   -15504.223    249.84242    249.84242    59356.155    59356.155   -277.22132   -277.22132 
Loop time of 21.3151 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.053 ns/day, 5.921 hours/ns, 46.915 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.7       | 20.7       | 20.7       |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082637   | 0.082637   | 0.082637   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4919     | 0.4919     | 0.4919     |   0.0 |  2.31
Other   |            | 0.04087    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440560 ave 440560 max 440560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440560
Ave neighs/atom = 110.14
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.426246341343, Press = -6.3244213321098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15375.077   -15375.077   -15504.223   -15504.223    249.84242    249.84242    59356.155    59356.155   -277.22132   -277.22132 
   15000   -15372.701   -15372.701   -15503.647   -15503.647    253.32306    253.32306    59409.638    59409.638   -1830.0278   -1830.0278 
Loop time of 19.8398 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.355 ns/day, 5.511 hours/ns, 50.404 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.273     | 19.273     | 19.273     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15044    | 0.15044    | 0.15044    |   0.0 |  0.76
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39638    | 0.39638    | 0.39638    |   0.0 |  2.00
Other   |            | 0.01998    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440768 ave 440768 max 440768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440768
Ave neighs/atom = 110.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.355130595292, Press = -1.99906588134908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15372.701   -15372.701   -15503.647   -15503.647    253.32306    253.32306    59409.638    59409.638   -1830.0278   -1830.0278 
   16000   -15377.168   -15377.168   -15507.301   -15507.301    251.75224    251.75224    59306.919    59306.919    1057.3706    1057.3706 
Loop time of 19.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.508 ns/day, 5.324 hours/ns, 52.170 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    | 18.783     | 18.783     | 18.783     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079862   | 0.079862   | 0.079862   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28458    | 0.28458    | 0.28458    |   0.0 |  1.48
Other   |            | 0.02002    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439226 ave 439226 max 439226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439226
Ave neighs/atom = 109.806
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.350677140743, Press = 1.24156338012179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15377.168   -15377.168   -15507.301   -15507.301    251.75224    251.75224    59306.919    59306.919    1057.3706    1057.3706 
   17000   -15372.918   -15372.918   -15505.571   -15505.571    256.62755    256.62755     59294.02     59294.02    1690.1766    1690.1766 
Loop time of 20.7053 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.173 ns/day, 5.751 hours/ns, 48.297 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    | 20.178     | 20.178     | 20.178     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040675   | 0.040675   | 0.040675   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40613    | 0.40613    | 0.40613    |   0.0 |  1.96
Other   |            | 0.08035    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  441938 ave 441938 max 441938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441938
Ave neighs/atom = 110.484
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.319059781859, Press = -1.30331471869162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15372.918   -15372.918   -15505.571   -15505.571    256.62755    256.62755     59294.02     59294.02    1690.1766    1690.1766 
   18000   -15379.989   -15379.989   -15508.497   -15508.497    248.60722    248.60722    59332.411    59332.411    84.545785    84.545785 
Loop time of 19.4205 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.449 ns/day, 5.395 hours/ns, 51.492 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    | 18.92      | 18.92      | 18.92      |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075302   | 0.075302   | 0.075302   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40481    | 0.40481    | 0.40481    |   0.0 |  2.08
Other   |            | 0.01997    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  442562 ave 442562 max 442562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442562
Ave neighs/atom = 110.641
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.212314414191, Press = -2.07515695809047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15379.989   -15379.989   -15508.497   -15508.497    248.60722    248.60722    59332.411    59332.411    84.545785    84.545785 
   19000   -15373.122   -15373.122    -15506.22    -15506.22    257.48717    257.48717    59351.287    59351.287   -240.08014   -240.08014 
Loop time of 19.0395 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.538 ns/day, 5.289 hours/ns, 52.522 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    | 18.554     | 18.554     | 18.554     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080157   | 0.080157   | 0.080157   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36489    | 0.36489    | 0.36489    |   0.0 |  1.92
Other   |            | 0.04       |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  441186 ave 441186 max 441186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441186
Ave neighs/atom = 110.296
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.135322831909, Press = -2.69549654546392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15373.122   -15373.122    -15506.22    -15506.22    257.48717    257.48717    59351.287    59351.287   -240.08014   -240.08014 
   20000   -15377.975   -15377.975   -15506.526   -15506.526    248.68992    248.68992    59403.242    59403.242   -1981.0819   -1981.0819 
Loop time of 18.1633 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.757 ns/day, 5.045 hours/ns, 55.056 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    | 17.657     | 17.657     | 17.657     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080038   | 0.080038   | 0.080038   |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38583    | 0.38583    | 0.38583    |   0.0 |  2.12
Other   |            | 0.04016    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  440712 ave 440712 max 440712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440712
Ave neighs/atom = 110.178
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.12387808349, Press = -4.49162044943045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15377.975   -15377.975   -15506.526   -15506.526    248.68992    248.68992    59403.242    59403.242   -1981.0819   -1981.0819 
   21000   -15372.621   -15372.621   -15505.733   -15505.733    257.51469    257.51469    59420.376    59420.376   -2432.7804   -2432.7804 
Loop time of 19.0573 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.534 ns/day, 5.294 hours/ns, 52.473 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.58      | 18.58      | 18.58      |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11043    | 0.11043    | 0.11043    |   0.0 |  0.58
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34647    | 0.34647    | 0.34647    |   0.0 |  1.82
Other   |            | 0.0202     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  439162 ave 439162 max 439162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439162
Ave neighs/atom = 109.79
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.138501285444, Press = -0.339079971743459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15372.621   -15372.621   -15505.733   -15505.733    257.51469    257.51469    59420.376    59420.376   -2432.7804   -2432.7804 
   22000   -15376.321   -15376.321   -15506.185   -15506.185      251.231      251.231    59338.043    59338.043    179.43477    179.43477 
Loop time of 18.2648 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.730 ns/day, 5.074 hours/ns, 54.750 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.86      | 17.86      | 17.86      |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099816   | 0.099816   | 0.099816   |   0.0 |  0.55
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28473    | 0.28473    | 0.28473    |   0.0 |  1.56
Other   |            | 0.0199     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  438722 ave 438722 max 438722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438722
Ave neighs/atom = 109.68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
59342.7611243147

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0