# 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 3.9200808867812147*${_u_distance}
variable latticeconst_converted equal 3.9200808867812147*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92008088678121
Lattice spacing in x,y,z = 3.92008 3.92008 3.92008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0127752 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60240.0168928467    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*1*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60240.0168928467*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60240.0168928467 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.19819
  ghost atom cutoff = 8.19819
  binsize = 4.0991, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19819
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22928.457   -22928.457   -23079.989   -23079.989       293.15       293.15    60240.017    60240.017    2719.1259    2719.1259 
    1000   -22752.592   -22752.592   -22909.444   -22909.444    303.44274    303.44274    60960.974    60960.974   -2225.8437   -2225.8437 
Loop time of 24.2453 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.564 ns/day, 6.735 hours/ns, 41.245 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.776     | 23.776     | 23.776     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13395    | 0.13395    | 0.13395    |   0.0 |  0.55
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30859    | 0.30859    | 0.30859    |   0.0 |  1.27
Other   |            | 0.02656    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22752.592   -22752.592   -22909.444   -22909.444    303.44274    303.44274    60960.974    60960.974   -2225.8437   -2225.8437 
    2000   -22773.889   -22773.889   -22913.068   -22913.068    269.25084    269.25084    60941.599    60941.599   -2323.8176   -2323.8176 
Loop time of 25.2098 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.427 ns/day, 7.003 hours/ns, 39.667 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.574     | 24.574     | 24.574     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15295    | 0.15295    | 0.15295    |   0.0 |  0.61
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.46137    | 0.46137    | 0.46137    |   0.0 |  1.83
Other   |            | 0.02142    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  572252 ave 572252 max 572252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572252
Ave neighs/atom = 143.063
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22773.889   -22773.889   -22913.068   -22913.068    269.25084    269.25084    60941.599    60941.599   -2323.8176   -2323.8176 
    3000   -22761.647   -22761.647   -22915.709   -22915.709    298.04231    298.04231    60897.001    60897.001    -641.2497    -641.2497 
Loop time of 25.072 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.964 hours/ns, 39.885 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.515     | 24.515     | 24.515     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073507   | 0.073507   | 0.073507   |   0.0 |  0.29
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.4018     | 0.4018     | 0.4018     |   0.0 |  1.60
Other   |            | 0.08179    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571466 ave 571466 max 571466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571466
Ave neighs/atom = 142.867
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22761.647   -22761.647   -22915.709   -22915.709    298.04231    298.04231    60897.001    60897.001    -641.2497    -641.2497 
    4000   -22771.781   -22771.781   -22921.083   -22921.083    288.83485    288.83485    60823.855    60823.855    1644.6649    1644.6649 
Loop time of 25.0115 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.948 hours/ns, 39.982 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.444     | 24.444     | 24.444     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19362    | 0.19362    | 0.19362    |   0.0 |  0.77
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.35174    | 0.35174    | 0.35174    |   0.0 |  1.41
Other   |            | 0.02163    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571692 ave 571692 max 571692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571692
Ave neighs/atom = 142.923
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22771.781   -22771.781   -22921.083   -22921.083    288.83485    288.83485    60823.855    60823.855    1644.6649    1644.6649 
    5000   -22770.016   -22770.016    -22917.12    -22917.12    284.58265    284.58265     60915.61     60915.61   -1795.5646   -1795.5646 
Loop time of 24.4607 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.532 ns/day, 6.795 hours/ns, 40.882 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.99      | 23.99      | 23.99      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13321    | 0.13321    | 0.13321    |   0.0 |  0.54
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.27648    | 0.27648    | 0.27648    |   0.0 |  1.13
Other   |            | 0.06142    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571932 ave 571932 max 571932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571932
Ave neighs/atom = 142.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.712175769114, Press = 488.039353971415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22770.016   -22770.016    -22917.12    -22917.12    284.58265    284.58265     60915.61     60915.61   -1795.5646   -1795.5646 
    6000    -22770.59    -22770.59   -22919.745   -22919.745    288.55186    288.55186    60842.688    60842.688    900.37847    900.37847 
Loop time of 25.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.335 ns/day, 7.196 hours/ns, 38.604 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.499     | 25.499     | 25.499     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083116   | 0.083116   | 0.083116   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26558    | 0.26558    | 0.26558    |   0.0 |  1.03
Other   |            | 0.05678    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571760 ave 571760 max 571760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571760
Ave neighs/atom = 142.94
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.135932358684, Press = 32.6466935072164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -22770.59    -22770.59   -22919.745   -22919.745    288.55186    288.55186    60842.688    60842.688    900.37847    900.37847 
    7000   -22766.469   -22766.469    -22919.84    -22919.84    296.70657    296.70657    60837.905    60837.905    1127.6338    1127.6338 
Loop time of 25.1624 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.434 ns/day, 6.990 hours/ns, 39.742 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.602     | 24.602     | 24.602     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11319    | 0.11319    | 0.11319    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36585    | 0.36585    | 0.36585    |   0.0 |  1.45
Other   |            | 0.08144    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  572384 ave 572384 max 572384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572384
Ave neighs/atom = 143.096
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.304037906809, Press = 20.2986215019186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22766.469   -22766.469    -22919.84    -22919.84    296.70657    296.70657    60837.905    60837.905    1127.6338    1127.6338 
    8000   -22765.711   -22765.711   -22917.359   -22917.359    293.37344    293.37344    60883.329    60883.329    -439.7138    -439.7138 
Loop time of 25.4237 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.398 ns/day, 7.062 hours/ns, 39.333 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.859     | 24.859     | 24.859     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073343   | 0.073343   | 0.073343   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47032    | 0.47032    | 0.47032    |   0.0 |  1.85
Other   |            | 0.02123    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  572060 ave 572060 max 572060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572060
Ave neighs/atom = 143.015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.223455059717, Press = 13.3521090071432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22765.711   -22765.711   -22917.359   -22917.359    293.37344    293.37344    60883.329    60883.329    -439.7138    -439.7138 
    9000     -22767.5     -22767.5   -22918.965   -22918.965    293.01942    293.01942    60865.558    60865.558    18.042307    18.042307 
Loop time of 24.8738 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.474 ns/day, 6.909 hours/ns, 40.203 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.302     | 24.302     | 24.302     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14379    | 0.14379    | 0.14379    |   0.0 |  0.58
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38694    | 0.38694    | 0.38694    |   0.0 |  1.56
Other   |            | 0.04139    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571852 ave 571852 max 571852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571852
Ave neighs/atom = 142.963
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.917002448892, Press = 16.9882301841364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -22767.5     -22767.5   -22918.965   -22918.965    293.01942    293.01942    60865.558    60865.558    18.042307    18.042307 
   10000   -22766.814   -22766.814   -22922.091   -22922.091    300.39323    300.39323    60812.956    60812.956    1857.7647    1857.7647 
Loop time of 25.9732 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.327 ns/day, 7.215 hours/ns, 38.501 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.471     | 25.471     | 25.471     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13341    | 0.13341    | 0.13341    |   0.0 |  0.51
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.34746    | 0.34746    | 0.34746    |   0.0 |  1.34
Other   |            | 0.02146    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571892 ave 571892 max 571892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571892
Ave neighs/atom = 142.973
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.177263661455, Press = 2.16181474116998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22766.814   -22766.814   -22922.091   -22922.091    300.39323    300.39323    60812.956    60812.956    1857.7647    1857.7647 
   11000   -22771.067   -22771.067   -22918.353   -22918.353     284.9339     284.9339    60916.529    60916.529    -2097.582    -2097.582 
Loop time of 25.372 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.405 ns/day, 7.048 hours/ns, 39.414 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.74      | 24.74      | 24.74      |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19246    | 0.19246    | 0.19246    |   0.0 |  0.76
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37976    | 0.37976    | 0.37976    |   0.0 |  1.50
Other   |            | 0.05981    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571922 ave 571922 max 571922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571922
Ave neighs/atom = 142.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.268194692309, Press = 9.72401841828985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22771.067   -22771.067   -22918.353   -22918.353     284.9339     284.9339    60916.529    60916.529    -2097.582    -2097.582 
   12000   -22773.161   -22773.161   -22923.652   -22923.652    291.13372    291.13372    60848.396    60848.396    192.75528    192.75528 
Loop time of 23.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.690 ns/day, 6.503 hours/ns, 42.713 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.889     | 22.889     | 22.889     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053318   | 0.053318   | 0.053318   |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3934     | 0.3934     | 0.3934     |   0.0 |  1.68
Other   |            | 0.0761     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571312 ave 571312 max 571312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571312
Ave neighs/atom = 142.828
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.33137552377, Press = 4.11898765840671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22773.161   -22773.161   -22923.652   -22923.652    291.13372    291.13372    60848.396    60848.396    192.75528    192.75528 
   13000   -22769.659   -22769.659   -22921.377   -22921.377    293.50785    293.50785    60889.323    60889.323   -1216.2814   -1216.2814 
Loop time of 24.5483 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.520 ns/day, 6.819 hours/ns, 40.736 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.006     | 24.006     | 24.006     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13342    | 0.13342    | 0.13342    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38711    | 0.38711    | 0.38711    |   0.0 |  1.58
Other   |            | 0.02148    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571604 ave 571604 max 571604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571604
Ave neighs/atom = 142.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.312077885847, Press = 6.55988340746655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22769.659   -22769.659   -22921.377   -22921.377    293.50785    293.50785    60889.323    60889.323   -1216.2814   -1216.2814 
   14000   -22763.498   -22763.498    -22916.25    -22916.25      295.509      295.509    60883.722    60883.722    -173.8291    -173.8291 
Loop time of 24.1518 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.577 ns/day, 6.709 hours/ns, 41.405 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    | 23.67      | 23.67      | 23.67      |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13347    | 0.13347    | 0.13347    |   0.0 |  0.55
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28642    | 0.28642    | 0.28642    |   0.0 |  1.19
Other   |            | 0.06136    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571008 ave 571008 max 571008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571008
Ave neighs/atom = 142.752
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.507768641865, Press = 4.08454726509628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22763.498   -22763.498    -22916.25    -22916.25      295.509      295.509    60883.722    60883.722    -173.8291    -173.8291 
   15000   -22768.954   -22768.954   -22919.509   -22919.509    291.25985    291.25985     60832.93     60832.93    1333.3606    1333.3606 
Loop time of 27.2256 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.173 ns/day, 7.563 hours/ns, 36.730 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.696     | 26.696     | 26.696     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.355      | 0.355      | 0.355      |   0.0 |  1.30
Other   |            | 0.06131    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571686 ave 571686 max 571686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571686
Ave neighs/atom = 142.922
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.582451115831, Press = 1.52754054643414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22768.954   -22768.954   -22919.509   -22919.509    291.25985    291.25985     60832.93     60832.93    1333.3606    1333.3606 
   16000   -22762.724   -22762.724   -22916.215   -22916.215    296.93977    296.93977    60913.494    60913.494   -1571.1894   -1571.1894 
Loop time of 27.6091 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.129 ns/day, 7.669 hours/ns, 36.220 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.095     | 27.095     | 27.095     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073228   | 0.073228   | 0.073228   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38288    | 0.38288    | 0.38288    |   0.0 |  1.39
Other   |            | 0.05835    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571880 ave 571880 max 571880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571880
Ave neighs/atom = 142.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.64164615076, Press = 2.66805919160884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22762.724   -22762.724   -22916.215   -22916.215    296.93977    296.93977    60913.494    60913.494   -1571.1894   -1571.1894 
   17000   -22765.212   -22765.212   -22915.611   -22915.611     290.9574     290.9574    60869.906    60869.906    356.23621    356.23621 
Loop time of 30.3082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.851 ns/day, 8.419 hours/ns, 32.994 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.832     | 29.832     | 29.832     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11278    | 0.11278    | 0.11278    |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34227    | 0.34227    | 0.34227    |   0.0 |  1.13
Other   |            | 0.02145    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571468 ave 571468 max 571468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571468
Ave neighs/atom = 142.867
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.650959268584, Press = 1.14387022010355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22765.212   -22765.212   -22915.611   -22915.611     290.9574     290.9574    60869.906    60869.906    356.23621    356.23621 
   18000   -22774.075   -22774.075   -22923.199   -22923.199    288.48991    288.48991    60896.219    60896.219   -1876.2408   -1876.2408 
Loop time of 28.6874 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.012 ns/day, 7.969 hours/ns, 34.859 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.124     | 28.124     | 28.124     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15294    | 0.15294    | 0.15294    |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38897    | 0.38897    | 0.38897    |   0.0 |  1.36
Other   |            | 0.02127    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571820 ave 571820 max 571820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571820
Ave neighs/atom = 142.955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.566168041786, Press = 2.39492142591743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22774.075   -22774.075   -22923.199   -22923.199    288.48991    288.48991    60896.219    60896.219   -1876.2408   -1876.2408 
   19000   -22768.022   -22768.022   -22920.446   -22920.446    294.87502    294.87502    60820.136    60820.136    1944.0328    1944.0328 
Loop time of 25.8117 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.347 ns/day, 7.170 hours/ns, 38.742 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.366     | 25.366     | 25.366     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073092   | 0.073092   | 0.073092   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3312     | 0.3312     | 0.3312     |   0.0 |  1.28
Other   |            | 0.04138    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571260 ave 571260 max 571260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571260
Ave neighs/atom = 142.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.460361960487, Press = 4.8436475169435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22768.022   -22768.022   -22920.446   -22920.446    294.87502    294.87502    60820.136    60820.136    1944.0328    1944.0328 
   20000   -22765.867   -22765.867   -22920.047   -22920.047     298.2717     298.2717    60825.464    60825.464    1515.3107    1515.3107 
Loop time of 25.3546 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.408 ns/day, 7.043 hours/ns, 39.441 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.797     | 24.797     | 24.797     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13285    | 0.13285    | 0.13285    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36334    | 0.36334    | 0.36334    |   0.0 |  1.43
Other   |            | 0.06149    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  572320 ave 572320 max 572320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572320
Ave neighs/atom = 143.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.528490370264, Press = 0.741019371383332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22765.867   -22765.867   -22920.047   -22920.047     298.2717     298.2717    60825.464    60825.464    1515.3107    1515.3107 
   21000   -22764.609   -22764.609   -22916.358   -22916.358    293.56712    293.56712    60919.353    60919.353   -1870.1009   -1870.1009 
Loop time of 26.8229 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.221 ns/day, 7.451 hours/ns, 37.282 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.259     | 26.259     | 26.259     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16806    | 0.16806    | 0.16806    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34419    | 0.34419    | 0.34419    |   0.0 |  1.28
Other   |            | 0.05157    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  572020 ave 572020 max 572020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572020
Ave neighs/atom = 143.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.444042364654, Press = 2.09911482722212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22764.609   -22764.609   -22916.358   -22916.358    293.56712    293.56712    60919.353    60919.353   -1870.1009   -1870.1009 
   22000   -22768.359   -22768.359   -22919.874   -22919.874    293.11508    293.11508    60823.617    60823.617    1640.6192    1640.6192 
Loop time of 27.6723 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.122 ns/day, 7.687 hours/ns, 36.137 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.118     | 27.118     | 27.118     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3903     | 0.3903     | 0.3903     |   0.0 |  1.41
Other   |            | 0.05129    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571702 ave 571702 max 571702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571702
Ave neighs/atom = 142.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.43332633098, Press = 0.437719129495146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22768.359   -22768.359   -22919.874   -22919.874    293.11508    293.11508    60823.617    60823.617    1640.6192    1640.6192 
   23000   -22768.072   -22768.072   -22915.757   -22915.757    285.70738    285.70738    60919.435    60919.435   -1629.7615   -1629.7615 
Loop time of 26.1487 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.304 ns/day, 7.264 hours/ns, 38.243 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.622     | 25.622     | 25.622     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13242    | 0.13242    | 0.13242    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.353      | 0.353      | 0.353      |   0.0 |  1.35
Other   |            | 0.04131    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  572092 ave 572092 max 572092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572092
Ave neighs/atom = 143.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.408231299363, Press = 3.02501990464444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22768.072   -22768.072   -22915.757   -22915.757    285.70738    285.70738    60919.435    60919.435   -1629.7615   -1629.7615 
   24000   -22765.513   -22765.513   -22919.791   -22919.791    298.46278    298.46278    60841.174    60841.174    949.45171    949.45171 
Loop time of 26.3608 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.278 ns/day, 7.322 hours/ns, 37.935 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.895     | 25.895     | 25.895     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082372   | 0.082372   | 0.082372   |   0.0 |  0.31
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.32201    | 0.32201    | 0.32201    |   0.0 |  1.22
Other   |            | 0.06117    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571714 ave 571714 max 571714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571714
Ave neighs/atom = 142.929
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.406222608273, Press = 1.62503563916301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22765.513   -22765.513   -22919.791   -22919.791    298.46278    298.46278    60841.174    60841.174    949.45171    949.45171 
   25000   -22765.965   -22765.965   -22918.542   -22918.542    295.17195    295.17195    60862.691    60862.691    406.45688    406.45688 
Loop time of 25.3043 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.414 ns/day, 7.029 hours/ns, 39.519 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.844     | 24.844     | 24.844     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11296    | 0.11296    | 0.11296    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32595    | 0.32595    | 0.32595    |   0.0 |  1.29
Other   |            | 0.02129    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571578 ave 571578 max 571578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571578
Ave neighs/atom = 142.894
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 = 293.418774464125, Press = 1.48837100547281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22765.965   -22765.965   -22918.542   -22918.542    295.17195    295.17195    60862.691    60862.691    406.45688    406.45688 
   26000   -22770.569   -22770.569   -22920.932   -22920.932    290.88878    290.88878    60851.403    60851.403    393.26987    393.26987 
Loop time of 29.4466 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.934 ns/day, 8.180 hours/ns, 33.960 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.871     | 28.871     | 28.871     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11247    | 0.11247    | 0.11247    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36193    | 0.36193    | 0.36193    |   0.0 |  1.23
Other   |            | 0.101      |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571742 ave 571742 max 571742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571742
Ave neighs/atom = 142.935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.382577845591, Press = -0.107303333726729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22770.569   -22770.569   -22920.932   -22920.932    290.88878    290.88878    60851.403    60851.403    393.26987    393.26987 
   27000   -22765.174   -22765.174   -22919.367   -22919.367    298.29716    298.29716    60910.312    60910.312   -1680.5349   -1680.5349 
Loop time of 29.4968 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.929 ns/day, 8.194 hours/ns, 33.902 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.862     | 28.862     | 28.862     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15264    | 0.15264    | 0.15264    |   0.0 |  0.52
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.44117    | 0.44117    | 0.44117    |   0.0 |  1.50
Other   |            | 0.04112    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571542 ave 571542 max 571542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571542
Ave neighs/atom = 142.886
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.384136847751, Press = 2.03357131394963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22765.174   -22765.174   -22919.367   -22919.367    298.29716    298.29716    60910.312    60910.312   -1680.5349   -1680.5349 
   28000   -22769.555   -22769.555   -22921.274   -22921.274    293.51083    293.51083    60841.514    60841.514    794.98819    794.98819 
Loop time of 31.0803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.780 ns/day, 8.633 hours/ns, 32.175 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.507     | 30.507     | 30.507     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11192    | 0.11192    | 0.11192    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42082    | 0.42082    | 0.42082    |   0.0 |  1.35
Other   |            | 0.04097    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571598 ave 571598 max 571598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571598
Ave neighs/atom = 142.899
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.362041052507, Press = 1.78986270915289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22769.555   -22769.555   -22921.274   -22921.274    293.51083    293.51083    60841.514    60841.514    794.98819    794.98819 
   29000    -22761.56    -22761.56   -22915.691   -22915.691    298.17681    298.17681    60946.723    60946.723   -2905.6462   -2905.6462 
Loop time of 28.8766 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.021 hours/ns, 34.630 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.462     | 28.462     | 28.462     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09227    | 0.09227    | 0.09227    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30119    | 0.30119    | 0.30119    |   0.0 |  1.04
Other   |            | 0.02095    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571870 ave 571870 max 571870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571870
Ave neighs/atom = 142.968
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.396054049431, Press = -1.04667584559625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -22761.56    -22761.56   -22915.691   -22915.691    298.17681    298.17681    60946.723    60946.723   -2905.6462   -2905.6462 
   30000   -22766.232   -22766.232   -22918.337   -22918.337    294.25816    294.25816    60873.633    60873.633   -193.31398   -193.31398 
Loop time of 30.0283 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.877 ns/day, 8.341 hours/ns, 33.302 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.402     | 29.402     | 29.402     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20256    | 0.20256    | 0.20256    |   0.0 |  0.67
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36238    | 0.36238    | 0.36238    |   0.0 |  1.21
Other   |            | 0.0613     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571078 ave 571078 max 571078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571078
Ave neighs/atom = 142.769
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 = 293.437608636301, Press = 2.28579274851862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22766.232   -22766.232   -22918.337   -22918.337    294.25816    294.25816    60873.633    60873.633   -193.31398   -193.31398 
   31000   -22767.219   -22767.219   -22919.558   -22919.558    294.71044    294.71044     60818.82     60818.82    1928.2858    1928.2858 
Loop time of 28.8772 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.021 hours/ns, 34.629 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.225     | 28.225     | 28.225     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071309   | 0.071309   | 0.071309   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52004    | 0.52004    | 0.52004    |   0.0 |  1.80
Other   |            | 0.06095    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571830 ave 571830 max 571830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571830
Ave neighs/atom = 142.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.420721594154, Press = 1.37454974488323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22767.219   -22767.219   -22919.558   -22919.558    294.71044    294.71044     60818.82     60818.82    1928.2858    1928.2858 
   32000    -22768.02    -22768.02   -22919.171   -22919.171    292.41259    292.41259    60881.434    60881.434   -499.47029   -499.47029 
Loop time of 27.7231 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.117 ns/day, 7.701 hours/ns, 36.071 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.111     | 27.111     | 27.111     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15268    | 0.15268    | 0.15268    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.438      | 0.438      | 0.438      |   0.0 |  1.58
Other   |            | 0.02096    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  572022 ave 572022 max 572022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572022
Ave neighs/atom = 143.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.463341843071, Press = 0.453385918439107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -22768.02    -22768.02   -22919.171   -22919.171    292.41259    292.41259    60881.434    60881.434   -499.47029   -499.47029 
   33000   -22769.917   -22769.917   -22919.586   -22919.586    289.54528    289.54528    60897.096    60897.096   -1490.0123   -1490.0123 
Loop time of 26.9088 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.211 ns/day, 7.475 hours/ns, 37.163 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.325     | 26.325     | 26.325     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15236    | 0.15236    | 0.15236    |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36002    | 0.36002    | 0.36002    |   0.0 |  1.34
Other   |            | 0.07098    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571636 ave 571636 max 571636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571636
Ave neighs/atom = 142.909
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 = 293.425469869684, Press = 1.26635318267761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22769.917   -22769.917   -22919.586   -22919.586    289.54528    289.54528    60897.096    60897.096   -1490.0123   -1490.0123 
   34000   -22765.769   -22765.769   -22917.624   -22917.624    293.77467    293.77467    60831.042    60831.042    1719.1267    1719.1267 
Loop time of 26.4214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.270 ns/day, 7.339 hours/ns, 37.848 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.889     | 25.889     | 25.889     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091784   | 0.091784   | 0.091784   |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39991    | 0.39991    | 0.39991    |   0.0 |  1.51
Other   |            | 0.04098    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571264 ave 571264 max 571264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571264
Ave neighs/atom = 142.816
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.458211811128, Press = 2.59962887545785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22765.769   -22765.769   -22917.624   -22917.624    293.77467    293.77467    60831.042    60831.042    1719.1267    1719.1267 
   35000   -22772.608   -22772.608   -22921.178   -22921.178    287.42014    287.42014    60848.036    60848.036    458.60896    458.60896 
Loop time of 28.0042 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.085 ns/day, 7.779 hours/ns, 35.709 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.471     | 27.471     | 27.471     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11186    | 0.11186    | 0.11186    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38081    | 0.38081    | 0.38081    |   0.0 |  1.36
Other   |            | 0.04086    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571842 ave 571842 max 571842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571842
Ave neighs/atom = 142.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.404497241521, Press = 0.452076975261679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22772.608   -22772.608   -22921.178   -22921.178    287.42014    287.42014    60848.036    60848.036    458.60896    458.60896 
   36000   -22765.074   -22765.074    -22918.71    -22918.71    297.21983    297.21983    60905.021    60905.021   -1588.7509   -1588.7509 
Loop time of 27.0829 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.190 ns/day, 7.523 hours/ns, 36.924 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.532     | 26.532     | 26.532     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14568    | 0.14568    | 0.14568    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38423    | 0.38423    | 0.38423    |   0.0 |  1.42
Other   |            | 0.02125    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571404 ave 571404 max 571404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571404
Ave neighs/atom = 142.851
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.345637934544, Press = 1.25988588872753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22765.074   -22765.074    -22918.71    -22918.71    297.21983    297.21983    60905.021    60905.021   -1588.7509   -1588.7509 
   37000   -22770.896   -22770.896   -22920.253   -22920.253    288.94117    288.94117    60832.126    60832.126    1270.3919    1270.3919 
Loop time of 27.6087 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.129 ns/day, 7.669 hours/ns, 36.221 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.034     | 27.034     | 27.034     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072539   | 0.072539   | 0.072539   |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46073    | 0.46073    | 0.46073    |   0.0 |  1.67
Other   |            | 0.04124    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571118 ave 571118 max 571118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571118
Ave neighs/atom = 142.78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.326700366535, Press = 1.72774136134211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22770.896   -22770.896   -22920.253   -22920.253    288.94117    288.94117    60832.126    60832.126    1270.3919    1270.3919 
   38000   -22763.033   -22763.033   -22916.638   -22916.638     297.1591     297.1591    60879.711    60879.711   -77.328523   -77.328523 
Loop time of 26.3579 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.278 ns/day, 7.322 hours/ns, 37.939 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.676     | 25.676     | 25.676     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13175    | 0.13175    | 0.13175    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.5294     | 0.5294     | 0.5294     |   0.0 |  2.01
Other   |            | 0.02077    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571590 ave 571590 max 571590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571590
Ave neighs/atom = 142.898
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
60866.4312601564

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0