# 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 3.492127545177937*${_u_distance}
variable latticeconst_converted equal 3.492127545177937*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.49212754517794
Lattice spacing in x,y,z = 3.49213 3.49213 3.49213
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.9213 34.9213 34.9213)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000499964 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 42586.3375406113    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*1*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42586.3375406113*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42586.3375406113 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.998
  ghost atom cutoff = 7.998
  binsize = 3.999, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.998
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13120.795   -13120.795   -13282.666   -13282.666       313.15       313.15    42586.338    42586.338    4059.9665    4059.9665 
    1000   -12941.018   -12941.018   -13111.022   -13111.022    328.88434    328.88434    43632.735    43632.735   -1686.6836   -1686.6836 
Loop time of 36.7544 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.351 ns/day, 10.210 hours/ns, 27.208 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.292     | 36.292     | 36.292     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093885   | 0.093885   | 0.093885   |   0.0 |  0.26
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.32668    | 0.32668    | 0.32668    |   0.0 |  0.89
Other   |            | 0.04184    |            |       |  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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12941.018   -12941.018   -13111.022   -13111.022    328.88434    328.88434    43632.735    43632.735   -1686.6836   -1686.6836 
    2000   -12959.615   -12959.615   -13116.596   -13116.596    303.69077    303.69077    43481.154    43481.154    973.76053    973.76053 
Loop time of 36.6951 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.355 ns/day, 10.193 hours/ns, 27.252 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.103     | 36.103     | 36.103     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11426    | 0.11426    | 0.11426    |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.41589    | 0.41589    | 0.41589    |   0.0 |  1.13
Other   |            | 0.0619     |            |       |  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:  784140 ave 784140 max 784140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784140
Ave neighs/atom = 196.035
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12959.615   -12959.615   -13116.596   -13116.596    303.69077    303.69077    43481.154    43481.154    973.76053    973.76053 
    3000   -12948.515   -12948.515   -13113.356   -13113.356    318.89747    318.89747    43561.554    43561.554   -404.50152   -404.50152 
Loop time of 36.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.377 ns/day, 10.098 hours/ns, 27.510 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.919     | 35.919     | 35.919     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054008   | 0.054008   | 0.054008   |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.35671    | 0.35671    | 0.35671    |   0.0 |  0.98
Other   |            | 0.02172    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786428 ave 786428 max 786428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786428
Ave neighs/atom = 196.607
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12948.515   -12948.515   -13113.356   -13113.356    318.89747    318.89747    43561.554    43561.554   -404.50152   -404.50152 
    4000    -12958.12    -12958.12   -13117.673   -13117.673    308.66625    308.66625    43510.185    43510.185    230.60731    230.60731 
Loop time of 32.3551 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.670 ns/day, 8.988 hours/ns, 30.907 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.933     | 31.933     | 31.933     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074037   | 0.074037   | 0.074037   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27634    | 0.27634    | 0.27634    |   0.0 |  0.85
Other   |            | 0.072      |            |       |  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:  784918 ave 784918 max 784918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784918
Ave neighs/atom = 196.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -12958.12    -12958.12   -13117.673   -13117.673    308.66625    308.66625    43510.185    43510.185    230.60731    230.60731 
    5000   -12948.377   -12948.377   -13115.734   -13115.734     323.7617     323.7617    43549.032    43549.032   -335.98265   -335.98265 
Loop time of 32.5052 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.658 ns/day, 9.029 hours/ns, 30.764 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.05      | 32.05      | 32.05      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095624   | 0.095624   | 0.095624   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31732    | 0.31732    | 0.31732    |   0.0 |  0.98
Other   |            | 0.04207    |            |       |  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:  786132 ave 786132 max 786132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786132
Ave neighs/atom = 196.533
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 318.480720482488, Press = 483.357019673876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12948.377   -12948.377   -13115.734   -13115.734     323.7617     323.7617    43549.032    43549.032   -335.98265   -335.98265 
    6000   -12955.157   -12955.157    -13116.39    -13116.39     311.9154     311.9154    43588.254    43588.254   -1458.2556   -1458.2556 
Loop time of 32.4646 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.661 ns/day, 9.018 hours/ns, 30.803 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.081     | 32.081     | 32.081     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097091   | 0.097091   | 0.097091   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25026    | 0.25026    | 0.25026    |   0.0 |  0.77
Other   |            | 0.03576    |            |       |  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:  785348 ave 785348 max 785348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785348
Ave neighs/atom = 196.337
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 = 313.45708935737, Press = -24.8190063519137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12955.157   -12955.157    -13116.39    -13116.39     311.9154     311.9154    43588.254    43588.254   -1458.2556   -1458.2556 
    7000   -12951.866   -12951.866   -13114.616   -13114.616    314.85167    314.85167    43453.188    43453.188    2049.6259    2049.6259 
Loop time of 32.3696 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.669 ns/day, 8.992 hours/ns, 30.893 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.976     | 31.976     | 31.976     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11264    | 0.11264    | 0.11264    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24939    | 0.24939    | 0.24939    |   0.0 |  0.77
Other   |            | 0.03196    |            |       |  0.10

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:  785162 ave 785162 max 785162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785162
Ave neighs/atom = 196.291
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 = 313.433073414687, Press = 25.1298822118669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12951.866   -12951.866   -13114.616   -13114.616    314.85167    314.85167    43453.188    43453.188    2049.6259    2049.6259 
    8000   -12956.101   -12956.101   -13118.756   -13118.756     314.6672     314.6672    43594.935    43594.935   -1905.2298   -1905.2298 
Loop time of 32.5431 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.655 ns/day, 9.040 hours/ns, 30.728 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.016     | 32.016     | 32.016     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13425    | 0.13425    | 0.13425    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30431    | 0.30431    | 0.30431    |   0.0 |  0.94
Other   |            | 0.08824    |            |       |  0.27

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:  786724 ave 786724 max 786724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786724
Ave neighs/atom = 196.681
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 = 313.303323407748, Press = 13.1831535078873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12956.101   -12956.101   -13118.756   -13118.756     314.6672     314.6672    43594.935    43594.935   -1905.2298   -1905.2298 
    9000   -12955.001   -12955.001   -13118.318   -13118.318    315.94729    315.94729     43489.73     43489.73     713.0649     713.0649 
Loop time of 32.4137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.666 ns/day, 9.004 hours/ns, 30.851 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.987     | 31.987     | 31.987     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11437    | 0.11437    | 0.11437    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27151    | 0.27151    | 0.27151    |   0.0 |  0.84
Other   |            | 0.0409     |            |       |  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:  784400 ave 784400 max 784400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784400
Ave neighs/atom = 196.1
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 = 313.198190840954, Press = 1.14747854708137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12955.001   -12955.001   -13118.318   -13118.318    315.94729    315.94729     43489.73     43489.73     713.0649     713.0649 
   10000    -12952.68    -12952.68   -13113.608   -13113.608    311.32551    311.32551    43549.155    43549.155   -226.75452   -226.75452 
Loop time of 30.6058 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.823 ns/day, 8.502 hours/ns, 32.674 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.046     | 30.046     | 30.046     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13027    | 0.13027    | 0.13027    |   0.0 |  0.43
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.36762    | 0.36762    | 0.36762    |   0.0 |  1.20
Other   |            | 0.06228    |            |       |  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:  785848 ave 785848 max 785848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785848
Ave neighs/atom = 196.462
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 = 313.214612080551, Press = 10.4963861171099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -12952.68    -12952.68   -13113.608   -13113.608    311.32551    311.32551    43549.155    43549.155   -226.75452   -226.75452 
   11000   -12950.006   -12950.006   -13115.032   -13115.032     319.2555     319.2555    43541.978    43541.978   -144.52771   -144.52771 
Loop time of 30.9811 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.789 ns/day, 8.606 hours/ns, 32.278 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    | 30.455     | 30.455     | 30.455     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11511    | 0.11511    | 0.11511    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34887    | 0.34887    | 0.34887    |   0.0 |  1.13
Other   |            | 0.06199    |            |       |  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:  785190 ave 785190 max 785190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785190
Ave neighs/atom = 196.298
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 = 313.368473029796, Press = 0.894213184421439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12950.006   -12950.006   -13115.032   -13115.032     319.2555     319.2555    43541.978    43541.978   -144.52771   -144.52771 
   12000    -12956.28    -12956.28   -13117.936   -13117.936    312.73378    312.73378    43470.844    43470.844    1114.1921    1114.1921 
Loop time of 33.9871 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.542 ns/day, 9.441 hours/ns, 29.423 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.462     | 33.462     | 33.462     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073401   | 0.073401   | 0.073401   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38982    | 0.38982    | 0.38982    |   0.0 |  1.15
Other   |            | 0.06206    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  785272 ave 785272 max 785272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785272
Ave neighs/atom = 196.318
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 = 313.515413005427, Press = 8.9519813123484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -12956.28    -12956.28   -13117.936   -13117.936    312.73378    312.73378    43470.844    43470.844    1114.1921    1114.1921 
   13000   -12953.854   -12953.854   -13113.917   -13113.917    309.65283    309.65283     43612.37     43612.37   -1861.5281   -1861.5281 
Loop time of 33.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.583 ns/day, 9.290 hours/ns, 29.901 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.048     | 33.048     | 33.048     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093672   | 0.093672   | 0.093672   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28036    | 0.28036    | 0.28036    |   0.0 |  0.84
Other   |            | 0.02157    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786258 ave 786258 max 786258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786258
Ave neighs/atom = 196.565
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 = 313.440152023046, Press = -1.08179769417943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12953.854   -12953.854   -13113.917   -13113.917    309.65283    309.65283     43612.37     43612.37   -1861.5281   -1861.5281 
   14000   -12956.225   -12956.225   -13115.582   -13115.582    308.28561    308.28561    43464.924    43464.924    1481.7424    1481.7424 
Loop time of 32.1269 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.689 ns/day, 8.924 hours/ns, 31.127 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.562     | 31.562     | 31.562     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13378    | 0.13378    | 0.13378    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34941    | 0.34941    | 0.34941    |   0.0 |  1.09
Other   |            | 0.08177    |            |       |  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:  783830 ave 783830 max 783830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783830
Ave neighs/atom = 195.958
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 = 313.564481268359, Press = -1.7454730475855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12956.225   -12956.225   -13115.582   -13115.582    308.28561    308.28561    43464.924    43464.924    1481.7424    1481.7424 
   15000   -12952.052   -12952.052   -13114.617   -13114.617     314.4925     314.4925    43565.324    43565.324   -765.88573   -765.88573 
Loop time of 31.9433 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.705 ns/day, 8.873 hours/ns, 31.305 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.462     | 31.462     | 31.462     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093066   | 0.093066   | 0.093066   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34706    | 0.34706    | 0.34706    |   0.0 |  1.09
Other   |            | 0.04146    |            |       |  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:  785812 ave 785812 max 785812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785812
Ave neighs/atom = 196.453
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.42501706698, Press = 6.15134298370465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12952.052   -12952.052   -13114.617   -13114.617     314.4925     314.4925    43565.324    43565.324   -765.88573   -765.88573 
   16000   -12957.075   -12957.075    -13117.96    -13117.96    311.24207    311.24207    43519.766    43519.766    -28.71173    -28.71173 
Loop time of 31.0618 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.782 ns/day, 8.628 hours/ns, 32.194 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.535     | 30.535     | 30.535     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11397    | 0.11397    | 0.11397    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35127    | 0.35127    | 0.35127    |   0.0 |  1.13
Other   |            | 0.06194    |            |       |  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:  784950 ave 784950 max 784950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784950
Ave neighs/atom = 196.238
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 = 313.308467024205, Press = 0.395381736965959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12957.075   -12957.075    -13117.96    -13117.96    311.24207    311.24207    43519.766    43519.766    -28.71173    -28.71173 
   17000   -12952.115   -12952.115   -13115.361   -13115.361    315.81013    315.81013    43500.866    43500.866    790.63304    790.63304 
Loop time of 28.616 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.019 ns/day, 7.949 hours/ns, 34.946 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.123     | 28.123     | 28.123     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097948   | 0.097948   | 0.097948   |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37298    | 0.37298    | 0.37298    |   0.0 |  1.30
Other   |            | 0.02156    |            |       |  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:  785646 ave 785646 max 785646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785646
Ave neighs/atom = 196.411
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 = 313.176300364996, Press = 3.11603711373362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12952.115   -12952.115   -13115.361   -13115.361    315.81013    315.81013    43500.866    43500.866    790.63304    790.63304 
   18000   -12956.306   -12956.306   -13115.331   -13115.331    307.64339    307.64339    43561.055    43561.055   -806.14516   -806.14516 
Loop time of 28.7317 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.007 ns/day, 7.981 hours/ns, 34.805 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.288     | 28.288     | 28.288     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073795   | 0.073795   | 0.073795   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32873    | 0.32873    | 0.32873    |   0.0 |  1.14
Other   |            | 0.04165    |            |       |  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:  785580 ave 785580 max 785580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785580
Ave neighs/atom = 196.395
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 = 313.131219917709, Press = 3.2050732251228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12956.306   -12956.306   -13115.331   -13115.331    307.64339    307.64339    43561.055    43561.055   -806.14516   -806.14516 
   19000   -12955.041   -12955.041   -13116.248   -13116.248     311.8665     311.8665     43492.54     43492.54    910.72186    910.72186 
Loop time of 28.3038 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.053 ns/day, 7.862 hours/ns, 35.331 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.901     | 27.901     | 27.901     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073151   | 0.073151   | 0.073151   |   0.0 |  0.26
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30794    | 0.30794    | 0.30794    |   0.0 |  1.09
Other   |            | 0.0216     |            |       |  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:  784698 ave 784698 max 784698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784698
Ave neighs/atom = 196.174
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 = 313.155919905705, Press = -1.621961879234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12955.041   -12955.041   -13116.248   -13116.248     311.8665     311.8665     43492.54     43492.54    910.72186    910.72186 
   20000   -12949.569   -12949.569   -13111.793   -13111.793    313.83513    313.83513    43564.241    43564.241    -369.4267    -369.4267 
Loop time of 28.6061 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.020 ns/day, 7.946 hours/ns, 34.958 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.234     | 28.234     | 28.234     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072697   | 0.072697   | 0.072697   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25791    | 0.25791    | 0.25791    |   0.0 |  0.90
Other   |            | 0.04137    |            |       |  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:  786180 ave 786180 max 786180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786180
Ave neighs/atom = 196.545
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 = 313.241922933323, Press = 9.11988180120732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12949.569   -12949.569   -13111.793   -13111.793    313.83513    313.83513    43564.241    43564.241    -369.4267    -369.4267 
   21000   -12955.511   -12955.511   -13116.404   -13116.404    311.25903    311.25903    43547.761    43547.761   -602.43881   -602.43881 
Loop time of 25.7336 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.357 ns/day, 7.148 hours/ns, 38.860 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.211     | 25.211     | 25.211     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052866   | 0.052866   | 0.052866   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40836    | 0.40836    | 0.40836    |   0.0 |  1.59
Other   |            | 0.06175    |            |       |  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:  785070 ave 785070 max 785070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785070
Ave neighs/atom = 196.268
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43529.6408178947

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0