# 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 4.056164935231209*${_u_distance}
variable latticeconst_converted equal 4.056164935231209*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05616493523121
Lattice spacing in x,y,z = 4.05616 4.05616 4.05616
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5616 40.5616 40.5616)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0304811 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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001
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 66733.9480627777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*1*${_u_distance})
variable      V0_metal equal 66733.9480627777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66733.9480627777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66733.9480627777 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 = 7.6001
  ghost atom cutoff = 7.6001
  binsize = 3.80005, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6001
      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   -15069.684   -15069.684    -15200.54    -15200.54       253.15       253.15    66733.948    66733.948    2094.4478    2094.4478 
    1000   -14922.015   -14922.015   -15053.331   -15053.331    254.03948    254.03948    67989.844    67989.844     -1956.65     -1956.65 
Loop time of 49.9316 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.870 hours/ns, 20.027 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.483     | 49.483     | 49.483     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057657   | 0.057657   | 0.057657   |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.35177    | 0.35177    | 0.35177    |   0.0 |  0.70
Other   |            | 0.03907    |            |       |  0.08

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   -14922.015   -14922.015   -15053.331   -15053.331    254.03948    254.03948    67989.844    67989.844     -1956.65     -1956.65 
    2000   -14933.691   -14933.691   -15068.494   -15068.494    260.78649    260.78649    67844.066    67844.066   -1113.8306   -1113.8306 
Loop time of 53.7107 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.609 ns/day, 14.920 hours/ns, 18.618 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.311     | 53.311     | 53.311     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098433   | 0.098433   | 0.098433   |   0.0 |  0.18
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.28195    | 0.28195    | 0.28195    |   0.0 |  0.52
Other   |            | 0.01915    |            |       |  0.04

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:  417920 ave 417920 max 417920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417920
Ave neighs/atom = 104.48
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 = 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   -14933.691   -14933.691   -15068.494   -15068.494    260.78649    260.78649    67844.066    67844.066   -1113.8306   -1113.8306 
    3000   -14936.412   -14936.412   -15066.232   -15066.232     251.1445     251.1445    67813.715    67813.715   -12.334091   -12.334091 
Loop time of 53.6975 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.609 ns/day, 14.916 hours/ns, 18.623 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.266     | 53.266     | 53.266     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078387   | 0.078387   | 0.078387   |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2731     | 0.2731     | 0.2731     |   0.0 |  0.51
Other   |            | 0.07956    |            |       |  0.15

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:  420142 ave 420142 max 420142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420142
Ave neighs/atom = 105.035
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   -14936.412   -14936.412   -15066.232   -15066.232     251.1445     251.1445    67813.715    67813.715   -12.334091   -12.334091 
    4000   -14934.775   -14934.775   -15064.918   -15064.918    251.76967    251.76967    67816.539    67816.539    145.95464    145.95464 
Loop time of 53.5049 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.615 ns/day, 14.862 hours/ns, 18.690 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.054     | 53.054     | 53.054     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078641   | 0.078641   | 0.078641   |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.27306    | 0.27306    | 0.27306    |   0.0 |  0.51
Other   |            | 0.09938    |            |       |  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:  420686 ave 420686 max 420686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420686
Ave neighs/atom = 105.171
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   -14934.775   -14934.775   -15064.918   -15064.918    251.76967    251.76967    67816.539    67816.539    145.95464    145.95464 
    5000   -14934.667   -14934.667   -15066.446   -15066.446     254.9358     254.9358    67786.046    67786.046    697.99171    697.99171 
Loop time of 54.0043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.600 ns/day, 15.001 hours/ns, 18.517 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.691     | 53.691     | 53.691     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058207   | 0.058207   | 0.058207   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21397    | 0.21397    | 0.21397    |   0.0 |  0.40
Other   |            | 0.04064    |            |       |  0.08

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:  420724 ave 420724 max 420724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420724
Ave neighs/atom = 105.181
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 = 253.419062453396, Press = -336.810913272007
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   -14934.667   -14934.667   -15066.446   -15066.446     254.9358     254.9358    67786.046    67786.046    697.99171    697.99171 
    6000   -14935.643   -14935.643   -15063.968   -15063.968    248.25318    248.25318    67810.383    67810.383    483.59064    483.59064 
Loop time of 54.0437 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.599 ns/day, 15.012 hours/ns, 18.504 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.697     | 53.697     | 53.697     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038323   | 0.038323   | 0.038323   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26811    | 0.26811    | 0.26811    |   0.0 |  0.50
Other   |            | 0.04036    |            |       |  0.07

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:  421184 ave 421184 max 421184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421184
Ave neighs/atom = 105.296
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 = 252.933685322923, Press = -14.3313463516931
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   -14935.643   -14935.643   -15063.968   -15063.968    248.25318    248.25318    67810.383    67810.383    483.59064    483.59064 
    7000   -14932.803   -14932.803   -15064.149   -15064.149    254.09814    254.09814    67853.157    67853.157   -539.30088   -539.30088 
Loop time of 51.7707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.669 ns/day, 14.381 hours/ns, 19.316 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.376     | 51.376     | 51.376     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058423   | 0.058423   | 0.058423   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29736    | 0.29736    | 0.29736    |   0.0 |  0.57
Other   |            | 0.03923    |            |       |  0.08

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:  420846 ave 420846 max 420846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420846
Ave neighs/atom = 105.212
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 = 253.161092448722, Press = -9.74810926975159
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   -14932.803   -14932.803   -15064.149   -15064.149    254.09814    254.09814    67853.157    67853.157   -539.30088   -539.30088 
    8000   -14936.737   -14936.737   -15066.288   -15066.288    250.62566    250.62566    67844.731    67844.731   -835.61716   -835.61716 
Loop time of 44.5884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.938 ns/day, 12.386 hours/ns, 22.427 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    | 44.252     | 44.252     | 44.252     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078559   | 0.078559   | 0.078559   |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23785    | 0.23785    | 0.23785    |   0.0 |  0.53
Other   |            | 0.01954    |            |       |  0.04

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:  420150 ave 420150 max 420150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420150
Ave neighs/atom = 105.037
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 = 253.043924805498, Press = -3.80501326756388
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   -14936.737   -14936.737   -15066.288   -15066.288    250.62566    250.62566    67844.731    67844.731   -835.61716   -835.61716 
    9000   -14939.875   -14939.875   -15068.702   -15068.702    249.22478    249.22478    67884.161    67884.161   -2300.1841   -2300.1841 
Loop time of 49.084 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.760 ns/day, 13.634 hours/ns, 20.373 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.767     | 48.767     | 48.767     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038891   | 0.038891   | 0.038891   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23836    | 0.23836    | 0.23836    |   0.0 |  0.49
Other   |            | 0.04006    |            |       |  0.08

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:  420160 ave 420160 max 420160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420160
Ave neighs/atom = 105.04
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 = 253.017134299316, Press = -4.17172468177879
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   -14939.875   -14939.875   -15068.702   -15068.702    249.22478    249.22478    67884.161    67884.161   -2300.1841   -2300.1841 
   10000   -14936.454   -14936.454    -15067.66    -15067.66    253.82845    253.82845    67881.328    67881.328   -1889.7359   -1889.7359 
Loop time of 48.9166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.766 ns/day, 13.588 hours/ns, 20.443 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.58      | 48.58      | 48.58      |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038464   | 0.038464   | 0.038464   |   0.0 |  0.08
Output  | 0.019919   | 0.019919   | 0.019919   |   0.0 |  0.04
Modify  | 0.23871    | 0.23871    | 0.23871    |   0.0 |  0.49
Other   |            | 0.03943    |            |       |  0.08

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:  419062 ave 419062 max 419062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419062
Ave neighs/atom = 104.766
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 = 252.938718599568, Press = -4.22302889899923
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   -14936.454   -14936.454    -15067.66    -15067.66    253.82845    253.82845    67881.328    67881.328   -1889.7359   -1889.7359 
   11000   -14932.372   -14932.372   -15065.597   -15065.597    257.73233    257.73233    67833.616    67833.616   -331.11423   -331.11423 
Loop time of 51.2206 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.687 ns/day, 14.228 hours/ns, 19.523 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.906     | 50.906     | 50.906     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058232   | 0.058232   | 0.058232   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2369     | 0.2369     | 0.2369     |   0.0 |  0.46
Other   |            | 0.01929    |            |       |  0.04

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:  419076 ave 419076 max 419076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419076
Ave neighs/atom = 104.769
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 = 252.976169153468, Press = -3.50809522999471
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   -14932.372   -14932.372   -15065.597   -15065.597    257.73233    257.73233    67833.616    67833.616   -331.11423   -331.11423 
   12000    -14935.59    -14935.59   -15064.916   -15064.916    250.18873    250.18873    67832.615    67832.615   -126.78809   -126.78809 
Loop time of 46.6664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.851 ns/day, 12.963 hours/ns, 21.429 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.31      | 46.31      | 46.31      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058708   | 0.058708   | 0.058708   |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2782     | 0.2782     | 0.2782     |   0.0 |  0.60
Other   |            | 0.01948    |            |       |  0.04

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:  420238 ave 420238 max 420238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420238
Ave neighs/atom = 105.059
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 = 253.04588332436, Press = -4.20088506091311
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    -14935.59    -14935.59   -15064.916   -15064.916    250.18873    250.18873    67832.615    67832.615   -126.78809   -126.78809 
   13000   -14933.707   -14933.707   -15066.346   -15066.346    256.59925    256.59925    67826.768    67826.768   -284.52392   -284.52392 
Loop time of 48.177 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.793 ns/day, 13.382 hours/ns, 20.757 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    | 47.802     | 47.802     | 47.802     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098124   | 0.098124   | 0.098124   |   0.0 |  0.20
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.23799    | 0.23799    | 0.23799    |   0.0 |  0.49
Other   |            | 0.03915    |            |       |  0.08

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:  420672 ave 420672 max 420672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420672
Ave neighs/atom = 105.168
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 = 252.946157914676, Press = -2.67423455388374
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   -14933.707   -14933.707   -15066.346   -15066.346    256.59925    256.59925    67826.768    67826.768   -284.52392   -284.52392 
   14000   -14936.083   -14936.083   -15068.038   -15068.038    255.27736    255.27736    67825.675    67825.675   -630.66907   -630.66907 
Loop time of 46.8388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.845 ns/day, 13.011 hours/ns, 21.350 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.412     | 46.412     | 46.412     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07896    | 0.07896    | 0.07896    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28841    | 0.28841    | 0.28841    |   0.0 |  0.62
Other   |            | 0.0595     |            |       |  0.13

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:  420346 ave 420346 max 420346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420346
Ave neighs/atom = 105.087
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 = 253.080896906664, Press = -3.87553987442383
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   -14936.083   -14936.083   -15068.038   -15068.038    255.27736    255.27736    67825.675    67825.675   -630.66907   -630.66907 
   15000   -14933.895   -14933.895   -15066.342   -15066.342    256.22793    256.22793    67843.385    67843.385   -733.72871   -733.72871 
Loop time of 43.7111 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.977 ns/day, 12.142 hours/ns, 22.877 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.406     | 43.406     | 43.406     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038313   | 0.038313   | 0.038313   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2079     | 0.2079     | 0.2079     |   0.0 |  0.48
Other   |            | 0.05928    |            |       |  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:  420528 ave 420528 max 420528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420528
Ave neighs/atom = 105.132
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 = 253.064263391048, Press = -4.64494883215997
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   -14933.895   -14933.895   -15066.342   -15066.342    256.22793    256.22793    67843.385    67843.385   -733.72871   -733.72871 
   16000   -14934.235   -14934.235   -15066.424   -15066.424    255.72736    255.72736    67799.635    67799.635    194.27318    194.27318 
Loop time of 43.0168 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.009 ns/day, 11.949 hours/ns, 23.247 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.621     | 42.621     | 42.621     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058442   | 0.058442   | 0.058442   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31753    | 0.31753    | 0.31753    |   0.0 |  0.74
Other   |            | 0.01935    |            |       |  0.04

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:  419920 ave 419920 max 419920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419920
Ave neighs/atom = 104.98
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 = 253.075089313187, Press = -4.11250455226277
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   -14934.235   -14934.235   -15066.424   -15066.424    255.72736    255.72736    67799.635    67799.635    194.27318    194.27318 
   17000   -14935.639   -14935.639   -15064.539   -15064.539    249.36464    249.36464    67818.768    67818.768     172.0058     172.0058 
Loop time of 46.5861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.855 ns/day, 12.941 hours/ns, 21.466 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.132     | 46.132     | 46.132     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078427   | 0.078427   | 0.078427   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35592    | 0.35592    | 0.35592    |   0.0 |  0.76
Other   |            | 0.01946    |            |       |  0.04

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:  421050 ave 421050 max 421050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421050
Ave neighs/atom = 105.263
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 = 253.125015392597, Press = -2.06183773170891
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   -14935.639   -14935.639   -15064.539   -15064.539    249.36464    249.36464    67818.768    67818.768     172.0058     172.0058 
   18000   -14936.764   -14936.764   -15066.228   -15066.228    250.45618    250.45618    67776.391    67776.391     938.0091     938.0091 
Loop time of 47.3339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.825 ns/day, 13.148 hours/ns, 21.127 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.998     | 46.998     | 46.998     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038512   | 0.038512   | 0.038512   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27817    | 0.27817    | 0.27817    |   0.0 |  0.59
Other   |            | 0.01941    |            |       |  0.04

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:  420796 ave 420796 max 420796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420796
Ave neighs/atom = 105.199
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 = 253.134056365661, Press = -1.88031895581509
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   -14936.764   -14936.764   -15066.228   -15066.228    250.45618    250.45618    67776.391    67776.391     938.0091     938.0091 
   19000   -14932.193   -14932.193   -15063.221   -15063.221    253.48319    253.48319    67847.704    67847.704   -269.22204   -269.22204 
Loop time of 43.3997 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.991 ns/day, 12.055 hours/ns, 23.042 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.125     | 43.125     | 43.125     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038453   | 0.038453   | 0.038453   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.19677    | 0.19677    | 0.19677    |   0.0 |  0.45
Other   |            | 0.03938    |            |       |  0.09

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:  421676 ave 421676 max 421676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421676
Ave neighs/atom = 105.419
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 = 253.198075203729, Press = -0.976118244826163
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   -14932.193   -14932.193   -15063.221   -15063.221    253.48319    253.48319    67847.704    67847.704   -269.22204   -269.22204 
   20000   -14936.918   -14936.918   -15067.143   -15067.143    251.92871    251.92871    67788.448    67788.448    470.22833    470.22833 
Loop time of 44.4988 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.361 hours/ns, 22.473 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.083     | 44.083     | 44.083     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09845    | 0.09845    | 0.09845    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29781    | 0.29781    | 0.29781    |   0.0 |  0.67
Other   |            | 0.01933    |            |       |  0.04

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:  420144 ave 420144 max 420144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420144
Ave neighs/atom = 105.036
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 = 253.201206847348, Press = -2.16448649388076
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   -14936.918   -14936.918   -15067.143   -15067.143    251.92871    251.92871    67788.448    67788.448    470.22833    470.22833 
   21000   -14935.204   -14935.204   -15065.384   -15065.384    251.84359    251.84359    67835.945    67835.945   -380.63976   -380.63976 
Loop time of 40.2325 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.148 ns/day, 11.176 hours/ns, 24.856 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.956     | 39.956     | 39.956     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058472   | 0.058472   | 0.058472   |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19857    | 0.19857    | 0.19857    |   0.0 |  0.49
Other   |            | 0.01949    |            |       |  0.05

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:  421634 ave 421634 max 421634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421634
Ave neighs/atom = 105.409
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 = 253.290627188722, Press = -2.1802143286451
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   -14935.204   -14935.204   -15065.384   -15065.384    251.84359    251.84359    67835.945    67835.945   -380.63976   -380.63976 
   22000   -14934.031   -14934.031   -15062.452   -15062.452    248.43921    248.43921     67860.47     67860.47   -469.62133   -469.62133 
Loop time of 40.3588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.141 ns/day, 11.211 hours/ns, 24.778 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.082     | 40.082     | 40.082     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038277   | 0.038277   | 0.038277   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21873    | 0.21873    | 0.21873    |   0.0 |  0.54
Other   |            | 0.01936    |            |       |  0.05

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:  420016 ave 420016 max 420016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420016
Ave neighs/atom = 105.004
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 = 253.281314143328, Press = -2.73022042066548
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 
   22000   -14934.031   -14934.031   -15062.452   -15062.452    248.43921    248.43921     67860.47     67860.47   -469.62133   -469.62133 
   23000   -14935.248   -14935.248   -15064.294   -15064.294    249.64739    249.64739    67856.339    67856.339   -745.93208   -745.93208 
Loop time of 40.8455 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.115 ns/day, 11.346 hours/ns, 24.482 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.458     | 40.458     | 40.458     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059498   | 0.059498   | 0.059498   |   0.0 |  0.15
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.28878    | 0.28878    | 0.28878    |   0.0 |  0.71
Other   |            | 0.03941    |            |       |  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:  420064 ave 420064 max 420064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420064
Ave neighs/atom = 105.016
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 = 253.359942057591, Press = -1.73055253502579
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 
   23000   -14935.248   -14935.248   -15064.294   -15064.294    249.64739    249.64739    67856.339    67856.339   -745.93208   -745.93208 
   24000   -14931.958   -14931.958   -15063.628   -15063.628    254.72527    254.72527    67824.879    67824.879    256.53378    256.53378 
Loop time of 35.4116 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.440 ns/day, 9.837 hours/ns, 28.239 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.095     | 35.095     | 35.095     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098856   | 0.098856   | 0.098856   |   0.0 |  0.28
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.17861    | 0.17861    | 0.17861    |   0.0 |  0.50
Other   |            | 0.03934    |            |       |  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:  419616 ave 419616 max 419616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419616
Ave neighs/atom = 104.904
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.336991615814, Press = -1.35012643905644
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 
   24000   -14931.958   -14931.958   -15063.628   -15063.628    254.72527    254.72527    67824.879    67824.879    256.53378    256.53378 
   25000   -14935.957   -14935.957   -15065.675   -15065.675    250.94753    250.94753    67761.709    67761.709    1288.6092    1288.6092 
Loop time of 47.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.811 ns/day, 13.252 hours/ns, 20.961 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.356     | 47.356     | 47.356     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099247   | 0.099247   | 0.099247   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.232      | 0.232      | 0.232      |   0.0 |  0.49
Other   |            | 0.02024    |            |       |  0.04

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:  420718 ave 420718 max 420718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420718
Ave neighs/atom = 105.18
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 = 253.358302081121, Press = -2.31144922125397
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 
   25000   -14935.957   -14935.957   -15065.675   -15065.675    250.94753    250.94753    67761.709    67761.709    1288.6092    1288.6092 
   26000   -14929.671   -14929.671    -15062.62    -15062.62    257.20007    257.20007    67821.051    67821.051    607.41255    607.41255 
Loop time of 48.7282 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.773 ns/day, 13.536 hours/ns, 20.522 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.379     | 48.379     | 48.379     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059641   | 0.059641   | 0.059641   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27022    | 0.27022    | 0.27022    |   0.0 |  0.55
Other   |            | 0.01969    |            |       |  0.04

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:  421790 ave 421790 max 421790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421790
Ave neighs/atom = 105.448
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.411744490427, Press = -1.90820014789904
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 
   26000   -14929.671   -14929.671    -15062.62    -15062.62    257.20007    257.20007    67821.051    67821.051    607.41255    607.41255 
   27000   -14932.973   -14932.973   -15065.552   -15065.552    256.48207    256.48207    67755.866    67755.866    1565.7299    1565.7299 
Loop time of 41.5637 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.079 ns/day, 11.545 hours/ns, 24.059 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.161     | 41.161     | 41.161     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099641   | 0.099641   | 0.099641   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28334    | 0.28334    | 0.28334    |   0.0 |  0.68
Other   |            | 0.02001    |            |       |  0.05

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:  420888 ave 420888 max 420888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420888
Ave neighs/atom = 105.222
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 = 253.392933891065, Press = -0.943647736318673
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 
   27000   -14932.973   -14932.973   -15065.552   -15065.552    256.48207    256.48207    67755.866    67755.866    1565.7299    1565.7299 
   28000   -14932.287   -14932.287   -15063.803   -15063.803    254.42622    254.42622     67801.39     67801.39    759.24889    759.24889 
Loop time of 43.1116 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.004 ns/day, 11.975 hours/ns, 23.196 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.79      | 42.79      | 42.79      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039658   | 0.039658   | 0.039658   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26269    | 0.26269    | 0.26269    |   0.0 |  0.61
Other   |            | 0.0197     |            |       |  0.05

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:  422152 ave 422152 max 422152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422152
Ave neighs/atom = 105.538
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 = 253.416024343746, Press = -0.316821215116009
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 
   28000   -14932.287   -14932.287   -15063.803   -15063.803    254.42622    254.42622     67801.39     67801.39    759.24889    759.24889 
   29000   -14932.599   -14932.599   -15064.301   -15064.301    254.78522    254.78522    67860.964    67860.964     -781.379     -781.379 
Loop time of 41.2316 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.095 ns/day, 11.453 hours/ns, 24.253 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.951     | 40.951     | 40.951     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059484   | 0.059484   | 0.059484   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2013     | 0.2013     | 0.2013     |   0.0 |  0.49
Other   |            | 0.01955    |            |       |  0.05

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:  421356 ave 421356 max 421356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421356
Ave neighs/atom = 105.339
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 = 253.360507412176, Press = -0.599226558724854
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 
   29000   -14932.599   -14932.599   -15064.301   -15064.301    254.78522    254.78522    67860.964    67860.964     -781.379     -781.379 
   30000   -14934.109   -14934.109   -15064.054   -15064.054    251.38884    251.38884    67854.016    67854.016   -622.49732   -622.49732 
Loop time of 45.9591 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.880 ns/day, 12.766 hours/ns, 21.758 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.588     | 45.588     | 45.588     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039344   | 0.039344   | 0.039344   |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31155    | 0.31155    | 0.31155    |   0.0 |  0.68
Other   |            | 0.01978    |            |       |  0.04

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:  419782 ave 419782 max 419782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419782
Ave neighs/atom = 104.945
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 = 253.333861769515, Press = -0.494978104383446
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 
   30000   -14934.109   -14934.109   -15064.054   -15064.054    251.38884    251.38884    67854.016    67854.016   -622.49732   -622.49732 
   31000   -14933.315   -14933.315   -15064.853   -15064.853    254.46895    254.46895     67803.96     67803.96    465.94484    465.94484 
Loop time of 46.6232 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.853 ns/day, 12.951 hours/ns, 21.449 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    | 46.303     | 46.303     | 46.303     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079421   | 0.079421   | 0.079421   |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20148    | 0.20148    | 0.20148    |   0.0 |  0.43
Other   |            | 0.03975    |            |       |  0.09

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:  420328 ave 420328 max 420328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420328
Ave neighs/atom = 105.082
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 = 253.363440241427, Press = -0.090283053061615
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 
   31000   -14933.315   -14933.315   -15064.853   -15064.853    254.46895    254.46895     67803.96     67803.96    465.94484    465.94484 
   32000   -14936.292   -14936.292   -15066.395   -15066.395    251.69301    251.69301    67810.407    67810.407     63.94668     63.94668 
Loop time of 40.7031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.123 ns/day, 11.306 hours/ns, 24.568 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.363     | 40.363     | 40.363     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040132   | 0.040132   | 0.040132   |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26125    | 0.26125    | 0.26125    |   0.0 |  0.64
Other   |            | 0.03891    |            |       |  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:  421246 ave 421246 max 421246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421246
Ave neighs/atom = 105.311
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 = 253.328359512422, Press = -0.777275703472018
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 
   32000   -14936.292   -14936.292   -15066.395   -15066.395    251.69301    251.69301    67810.407    67810.407     63.94668     63.94668 
   33000    -14931.13    -14931.13   -15065.158   -15065.158    259.28558    259.28558     67794.74     67794.74    829.81373    829.81373 
Loop time of 41.3998 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.087 ns/day, 11.500 hours/ns, 24.155 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.021     | 41.021     | 41.021     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038851   | 0.038851   | 0.038851   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24042    | 0.24042    | 0.24042    |   0.0 |  0.58
Other   |            | 0.09962    |            |       |  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:  420830 ave 420830 max 420830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420830
Ave neighs/atom = 105.207
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 = 253.337383122993, Press = -0.38124140421885
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 
   33000    -14931.13    -14931.13   -15065.158   -15065.158    259.28558    259.28558     67794.74     67794.74    829.81373    829.81373 
   34000   -14937.211   -14937.211   -15065.911   -15065.911    248.97916    248.97916    67800.898    67800.898    344.86781    344.86781 
Loop time of 42.5535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.820 hours/ns, 23.500 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.258     | 42.258     | 42.258     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05899    | 0.05899    | 0.05899    |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19685    | 0.19685    | 0.19685    |   0.0 |  0.46
Other   |            | 0.04009    |            |       |  0.09

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:  421328 ave 421328 max 421328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421328
Ave neighs/atom = 105.332
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 = 253.362273348025, Press = -0.193370310703791
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 
   34000   -14937.211   -14937.211   -15065.911   -15065.911    248.97916    248.97916    67800.898    67800.898    344.86781    344.86781 
   35000   -14932.825   -14932.825   -15063.542   -15063.542    252.88027    252.88027    67884.194    67884.194   -1229.2585   -1229.2585 
Loop time of 52.7866 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.637 ns/day, 14.663 hours/ns, 18.944 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.367     | 52.367     | 52.367     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1358     | 0.1358     | 0.1358     |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26358    | 0.26358    | 0.26358    |   0.0 |  0.50
Other   |            | 0.01984    |            |       |  0.04

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:  421358 ave 421358 max 421358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421358
Ave neighs/atom = 105.34
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 = 253.350044271181, Press = -1.63112392472187
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 
   35000   -14932.825   -14932.825   -15063.542   -15063.542    252.88027    252.88027    67884.194    67884.194   -1229.2585   -1229.2585 
   36000   -14937.408   -14937.408   -15063.132   -15063.132    243.22189    243.22189     67894.03     67894.03   -1491.2382   -1491.2382 
Loop time of 51.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.686 ns/day, 14.237 hours/ns, 19.511 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.812     | 50.812     | 50.812     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079731   | 0.079731   | 0.079731   |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34164    | 0.34164    | 0.34164    |   0.0 |  0.67
Other   |            | 0.01973    |            |       |  0.04

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:  419244 ave 419244 max 419244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419244
Ave neighs/atom = 104.811
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.327381774319, Press = -1.69291150820646
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 
   36000   -14937.408   -14937.408   -15063.132   -15063.132    243.22189    243.22189     67894.03     67894.03   -1491.2382   -1491.2382 
   37000   -14937.828   -14937.828    -15064.29    -15064.29    244.64973    244.64973     67891.75     67891.75   -1543.5821   -1543.5821 
Loop time of 51.7509 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.670 ns/day, 14.375 hours/ns, 19.323 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.33      | 51.33      | 51.33      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059907   | 0.059907   | 0.059907   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34097    | 0.34097    | 0.34097    |   0.0 |  0.66
Other   |            | 0.01974    |            |       |  0.04

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:  419272 ave 419272 max 419272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419272
Ave neighs/atom = 104.818
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 = 253.3459191067, Press = -0.585303443834316
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 
   37000   -14937.828   -14937.828    -15064.29    -15064.29    244.64973    244.64973     67891.75     67891.75   -1543.5821   -1543.5821 
   38000   -14933.014   -14933.014   -15063.884   -15063.884    253.17747    253.17747    67853.449    67853.449   -528.68806   -528.68806 
Loop time of 48.2407 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.791 ns/day, 13.400 hours/ns, 20.729 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.913     | 47.913     | 47.913     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039557   | 0.039557   | 0.039557   |   0.0 |  0.08
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.26819    | 0.26819    | 0.26819    |   0.0 |  0.56
Other   |            | 0.02007    |            |       |  0.04

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:  419576 ave 419576 max 419576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419576
Ave neighs/atom = 104.894
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 = 253.33861259159, Press = -0.260435272450539
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 
   38000   -14933.014   -14933.014   -15063.884   -15063.884    253.17747    253.17747    67853.449    67853.449   -528.68806   -528.68806 
   39000   -14932.471   -14932.471   -15063.698   -15063.698    253.86738    253.86738    67827.919    67827.919    13.317225    13.317225 
Loop time of 47.0805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.835 ns/day, 13.078 hours/ns, 21.240 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.731     | 46.731     | 46.731     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11946    | 0.11946    | 0.11946    |   0.0 |  0.25
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.21082    | 0.21082    | 0.21082    |   0.0 |  0.45
Other   |            | 0.01964    |            |       |  0.04

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:  420298 ave 420298 max 420298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420298
Ave neighs/atom = 105.075
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
67822.83928381

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0