# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.072935052216053*${_u_distance}
variable latticeconst_converted equal 4.072935052216053*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293505221605
Lattice spacing in x,y,z = 4.0729351 4.0729351 4.0729351
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729351 40.729351 40.729351)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000
pair_coeff * * Ag
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67565.1047480748    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1047480748/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1047480748/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1047480748/(1*1*${_u_distance})
variable      V0_metal equal 67565.1047480748/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1047480748*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1047480748 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.791   -11227.791       -11400       -11400       333.15       333.15    67565.105    67565.105    2722.3982    2722.3982 
    1000   -11046.012   -11046.012    -11215.91    -11215.91    328.68078    328.68078     68971.92     68971.92    1011.2257    1011.2257 
Loop time of 64.3839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.884 hours/ns, 15.532 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.11      | 64.11      | 64.11      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057674   | 0.057674   | 0.057674   |   0.0 |  0.09
Output  | 4.1e-05    | 4.1e-05    | 4.1e-05    |   0.0 |  0.00
Modify  | 0.19672    | 0.19672    | 0.19672    |   0.0 |  0.31
Other   |            | 0.01953    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11046.012   -11046.012    -11215.91    -11215.91    328.68078    328.68078     68971.92     68971.92    1011.2257    1011.2257 
    2000   -11062.522   -11062.522   -11231.765   -11231.765    327.41054    327.41054    68838.183    68838.183    1462.5973    1462.5973 
Loop time of 86.7538 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.996 ns/day, 24.098 hours/ns, 11.527 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.43      | 86.43      | 86.43      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059932   | 0.059932   | 0.059932   |   0.0 |  0.07
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.24328    | 0.24328    | 0.24328    |   0.0 |  0.28
Other   |            | 0.02092    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      319022.0 ave      319022 max      319022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319022
Ave neighs/atom = 79.755500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11062.522   -11062.522   -11231.765   -11231.765    327.41054    327.41054    68838.183    68838.183    1462.5973    1462.5973 
    3000   -11054.582   -11054.582   -11231.068   -11231.068     341.4231     341.4231    68954.003    68954.003   -124.43708   -124.43708 
Loop time of 81.5322 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.060 ns/day, 22.648 hours/ns, 12.265 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.149     | 81.149     | 81.149     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11187    | 0.11187    | 0.11187    |   0.0 |  0.14
Output  | 4.14e-05   | 4.14e-05   | 4.14e-05   |   0.0 |  0.00
Modify  | 0.25212    | 0.25212    | 0.25212    |   0.0 |  0.31
Other   |            | 0.01903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318978.0 ave      318978 max      318978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318978
Ave neighs/atom = 79.744500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11054.582   -11054.582   -11231.068   -11231.068     341.4231     341.4231    68954.003    68954.003   -124.43708   -124.43708 
    4000   -11055.264   -11055.264   -11228.254   -11228.254    334.66118    334.66118     68934.97     68934.97    278.88806    278.88806 
Loop time of 77.9722 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.108 ns/day, 21.659 hours/ns, 12.825 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.679     | 77.679     | 77.679     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039471   | 0.039471   | 0.039471   |   0.0 |  0.05
Output  | 4.85e-05   | 4.85e-05   | 4.85e-05   |   0.0 |  0.00
Modify  | 0.22429    | 0.22429    | 0.22429    |   0.0 |  0.29
Other   |            | 0.02894    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318774.0 ave      318774 max      318774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318774
Ave neighs/atom = 79.693500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11055.264   -11055.264   -11228.254   -11228.254    334.66118    334.66118     68934.97     68934.97    278.88806    278.88806 
    5000   -11059.987   -11059.987   -11228.873   -11228.873    326.72054    326.72054    68940.615    68940.615    29.210046    29.210046 
Loop time of 86.8098 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.114 hours/ns, 11.519 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.435     | 86.435     | 86.435     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078822   | 0.078822   | 0.078822   |   0.0 |  0.09
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.27641    | 0.27641    | 0.27641    |   0.0 |  0.32
Other   |            | 0.01963    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318770.0 ave      318770 max      318770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318770
Ave neighs/atom = 79.692500
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 = 332.354897997522, Press = 354.376588482951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11059.987   -11059.987   -11228.873   -11228.873    326.72054    326.72054    68940.615    68940.615    29.210046    29.210046 
    6000   -11056.541   -11056.541   -11226.145   -11226.145     328.1114     328.1114    69037.954    69037.954   -1183.7403   -1183.7403 
Loop time of 87.7523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.985 ns/day, 24.376 hours/ns, 11.396 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.312     | 87.312     | 87.312     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059064   | 0.059064   | 0.059064   |   0.0 |  0.07
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.35589    | 0.35589    | 0.35589    |   0.0 |  0.41
Other   |            | 0.02493    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318766.0 ave      318766 max      318766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318766
Ave neighs/atom = 79.691500
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 = 332.85130558153, Press = 21.373179318484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11056.541   -11056.541   -11226.145   -11226.145     328.1114     328.1114    69037.954    69037.954   -1183.7403   -1183.7403 
    7000   -11059.389   -11059.389   -11225.058   -11225.058    320.49947    320.49947    68969.256    68969.256   -27.658185   -27.658185 
Loop time of 82.3775 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.883 hours/ns, 12.139 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.977     | 81.977     | 81.977     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078414   | 0.078414   | 0.078414   |   0.0 |  0.10
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.30296    | 0.30296    | 0.30296    |   0.0 |  0.37
Other   |            | 0.01873    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318678.0 ave      318678 max      318678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318678
Ave neighs/atom = 79.669500
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 = 332.827791622369, Press = -9.85411161053172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11059.389   -11059.389   -11225.058   -11225.058    320.49947    320.49947    68969.256    68969.256   -27.658185   -27.658185 
    8000   -11060.612   -11060.612   -11230.456   -11230.456    328.57551    328.57551    68846.854    68846.854    1399.7829    1399.7829 
Loop time of 94.8015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.911 ns/day, 26.334 hours/ns, 10.548 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.375     | 94.375     | 94.375     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047673   | 0.047673   | 0.047673   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.34023    | 0.34023    | 0.34023    |   0.0 |  0.36
Other   |            | 0.03882    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318890.0 ave      318890 max      318890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318890
Ave neighs/atom = 79.722500
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 = 333.143387967598, Press = 2.26107672250265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11060.612   -11060.612   -11230.456   -11230.456    328.57551    328.57551    68846.854    68846.854    1399.7829    1399.7829 
    9000   -11056.972   -11056.972   -11229.181   -11229.181    333.14903    333.14903    68956.014    68956.014   -92.168536   -92.168536 
Loop time of 82.6089 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.046 ns/day, 22.947 hours/ns, 12.105 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.277     | 82.277     | 82.277     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038624   | 0.038624   | 0.038624   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.27452    | 0.27452    | 0.27452    |   0.0 |  0.33
Other   |            | 0.01876    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      319024.0 ave      319024 max      319024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319024
Ave neighs/atom = 79.756000
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 = 332.833611477388, Press = 13.2742579041926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11056.972   -11056.972   -11229.181   -11229.181    333.14903    333.14903    68956.014    68956.014   -92.168536   -92.168536 
   10000   -11058.384   -11058.384   -11230.041   -11230.041    332.08191    332.08191    68964.864    68964.864   -336.49932   -336.49932 
Loop time of 86.0323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.004 ns/day, 23.898 hours/ns, 11.624 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.663     | 85.663     | 85.663     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038226   | 0.038226   | 0.038226   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.31268    | 0.31268    | 0.31268    |   0.0 |  0.36
Other   |            | 0.01863    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318844.0 ave      318844 max      318844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318844
Ave neighs/atom = 79.711000
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 = 332.85216299895, Press = 7.11412145109155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11058.384   -11058.384   -11230.041   -11230.041    332.08191    332.08191    68964.864    68964.864   -336.49932   -336.49932 
   11000   -11055.766   -11055.766   -11225.823   -11225.823    328.98766    328.98766    68926.889    68926.889    708.20623    708.20623 
Loop time of 84.0341 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.028 ns/day, 23.343 hours/ns, 11.900 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.645     | 83.645     | 83.645     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07866    | 0.07866    | 0.07866    |   0.0 |  0.09
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.29175    | 0.29175    | 0.29175    |   0.0 |  0.35
Other   |            | 0.01903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318742.0 ave      318742 max      318742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318742
Ave neighs/atom = 79.685500
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 = 332.723331388785, Press = 8.31337012333246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11055.766   -11055.766   -11225.823   -11225.823    328.98766    328.98766    68926.889    68926.889    708.20623    708.20623 
   12000   -11056.854   -11056.854   -11227.162   -11227.162    329.47313    329.47313      68979.8      68979.8   -240.50295   -240.50295 
Loop time of 85.1508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.015 ns/day, 23.653 hours/ns, 11.744 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.841     | 84.841     | 84.841     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058784   | 0.058784   | 0.058784   |   0.0 |  0.07
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.23236    | 0.23236    | 0.23236    |   0.0 |  0.27
Other   |            | 0.01883    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318752.0 ave      318752 max      318752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318752
Ave neighs/atom = 79.688000
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 = 332.890162521203, Press = -0.214902434966015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11056.854   -11056.854   -11227.162   -11227.162    329.47313    329.47313      68979.8      68979.8   -240.50295   -240.50295 
   13000   -11059.702   -11059.702   -11228.947   -11228.947    327.41714    327.41714    68906.239    68906.239    714.51846    714.51846 
Loop time of 89.7373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.927 hours/ns, 11.144 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.342     | 89.342     | 89.342     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038453   | 0.038453   | 0.038453   |   0.0 |  0.04
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.31853    | 0.31853    | 0.31853    |   0.0 |  0.35
Other   |            | 0.03869    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318720.0 ave      318720 max      318720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318720
Ave neighs/atom = 79.680000
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 = 332.678297281317, Press = 6.55628221020573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11059.702   -11059.702   -11228.947   -11228.947    327.41714    327.41714    68906.239    68906.239    714.51846    714.51846 
   14000   -11056.603   -11056.603   -11227.616   -11227.616     330.8354     330.8354    69078.754    69078.754   -1829.7658   -1829.7658 
Loop time of 83.6462 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.033 ns/day, 23.235 hours/ns, 11.955 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.267     | 83.267     | 83.267     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058221   | 0.058221   | 0.058221   |   0.0 |  0.07
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.30257    | 0.30257    | 0.30257    |   0.0 |  0.36
Other   |            | 0.01868    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318938.0 ave      318938 max      318938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318938
Ave neighs/atom = 79.734500
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 = 332.794029444924, Press = 3.29830050684426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11056.603   -11056.603   -11227.616   -11227.616     330.8354     330.8354    69078.754    69078.754   -1829.7658   -1829.7658 
   15000   -11054.913   -11054.913   -11228.789   -11228.789    336.37486    336.37486    68893.258    68893.258    798.14499    798.14499 
Loop time of 84.718 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.533 hours/ns, 11.804 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.407     | 84.407     | 84.407     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05859    | 0.05859    | 0.05859    |   0.0 |  0.07
Output  | 5.21e-05   | 5.21e-05   | 5.21e-05   |   0.0 |  0.00
Modify  | 0.23322    | 0.23322    | 0.23322    |   0.0 |  0.28
Other   |            | 0.01893    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318498.0 ave      318498 max      318498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318498
Ave neighs/atom = 79.624500
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 = 332.915676856288, Press = -3.36422710142472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11054.913   -11054.913   -11228.789   -11228.789    336.37486    336.37486    68893.258    68893.258    798.14499    798.14499 
   16000    -11057.01    -11057.01    -11228.27    -11228.27    331.31419    331.31419     68889.15     68889.15    1011.3823    1011.3823 
Loop time of 82.9289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.042 ns/day, 23.036 hours/ns, 12.059 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.535     | 82.535     | 82.535     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058681   | 0.058681   | 0.058681   |   0.0 |  0.07
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.25619    | 0.25619    | 0.25619    |   0.0 |  0.31
Other   |            | 0.07902    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318916.0 ave      318916 max      318916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318916
Ave neighs/atom = 79.729000
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 = 333.081181917492, Press = 3.72921044285648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -11057.01    -11057.01    -11228.27    -11228.27    331.31419    331.31419     68889.15     68889.15    1011.3823    1011.3823 
   17000   -11054.021   -11054.021   -11226.609   -11226.609    333.88269    333.88269     69006.79     69006.79   -607.68954   -607.68954 
Loop time of 78.2043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.723 hours/ns, 12.787 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.773     | 77.773     | 77.773     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038806   | 0.038806   | 0.038806   |   0.0 |  0.05
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.37341    | 0.37341    | 0.37341    |   0.0 |  0.48
Other   |            | 0.01883    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      319096.0 ave      319096 max      319096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319096
Ave neighs/atom = 79.774000
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 = 333.13659567781, Press = 1.63176838281344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11054.021   -11054.021   -11226.609   -11226.609    333.88269    333.88269     69006.79     69006.79   -607.68954   -607.68954 
   18000   -11054.721   -11054.721   -11230.959   -11230.959    340.94427    340.94427     68929.14     68929.14    182.16005    182.16005 
Loop time of 79.4666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.074 hours/ns, 12.584 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.124     | 79.124     | 79.124     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058215   | 0.058215   | 0.058215   |   0.0 |  0.07
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.2429     | 0.2429     | 0.2429     |   0.0 |  0.31
Other   |            | 0.04126    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318784.0 ave      318784 max      318784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318784
Ave neighs/atom = 79.696000
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 = 333.360997384524, Press = -0.549574981975547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11054.721   -11054.721   -11230.959   -11230.959    340.94427    340.94427     68929.14     68929.14    182.16005    182.16005 
   19000   -11056.044   -11056.044   -11231.309   -11231.309    339.06224    339.06224    68909.613    68909.613    499.99483    499.99483 
Loop time of 78.0026 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.108 ns/day, 21.667 hours/ns, 12.820 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.659     | 77.659     | 77.659     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038114   | 0.038114   | 0.038114   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26689    | 0.26689    | 0.26689    |   0.0 |  0.34
Other   |            | 0.03889    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318876.0 ave      318876 max      318876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318876
Ave neighs/atom = 79.719000
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 = 333.332226139734, Press = 1.35764299124123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11056.044   -11056.044   -11231.309   -11231.309    339.06224    339.06224    68909.613    68909.613    499.99483    499.99483 
   20000   -11057.855   -11057.855   -11227.282   -11227.282    327.76857    327.76857    68982.486    68982.486   -272.21799   -272.21799 
Loop time of 84.1342 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.027 ns/day, 23.371 hours/ns, 11.886 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.762     | 83.762     | 83.762     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10287    | 0.10287    | 0.10287    |   0.0 |  0.12
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.25071    | 0.25071    | 0.25071    |   0.0 |  0.30
Other   |            | 0.01891    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318818.0 ave      318818 max      318818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318818
Ave neighs/atom = 79.704500
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 = 333.345438584413, Press = 1.9360395711925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11057.855   -11057.855   -11227.282   -11227.282    327.76857    327.76857    68982.486    68982.486   -272.21799   -272.21799 
   21000   -11058.673   -11058.673   -11229.467   -11229.467     330.4128     330.4128    68984.478    68984.478   -421.52929   -421.52929 
Loop time of 79.9793 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.080 ns/day, 22.216 hours/ns, 12.503 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.611     | 79.611     | 79.611     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039004   | 0.039004   | 0.039004   |   0.0 |  0.05
Output  | 7.44e-05   | 7.44e-05   | 7.44e-05   |   0.0 |  0.00
Modify  | 0.30882    | 0.30882    | 0.30882    |   0.0 |  0.39
Other   |            | 0.02026    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318724.0 ave      318724 max      318724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318724
Ave neighs/atom = 79.681000
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 = 333.210508378608, Press = -1.30859994688656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11058.673   -11058.673   -11229.467   -11229.467     330.4128     330.4128    68984.478    68984.478   -421.52929   -421.52929 
   22000   -11060.657   -11060.657   -11231.204   -11231.204    329.93511    329.93511    68874.705    68874.705    912.98139    912.98139 
Loop time of 81.9955 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.054 ns/day, 22.777 hours/ns, 12.196 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.706     | 81.706     | 81.706     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098627   | 0.098627   | 0.098627   |   0.0 |  0.12
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.17264    | 0.17264    | 0.17264    |   0.0 |  0.21
Other   |            | 0.01868    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318744.0 ave      318744 max      318744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318744
Ave neighs/atom = 79.686000
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 = 333.135854267827, Press = -1.20330242098045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11060.657   -11060.657   -11231.204   -11231.204    329.93511    329.93511    68874.705    68874.705    912.98139    912.98139 
   23000   -11055.176   -11055.176   -11227.197   -11227.197    332.78691    332.78691    68966.608    68966.608   -27.992382   -27.992382 
Loop time of 80.1599 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.078 ns/day, 22.267 hours/ns, 12.475 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.786     | 79.786     | 79.786     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038687   | 0.038687   | 0.038687   |   0.0 |  0.05
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.31597    | 0.31597    | 0.31597    |   0.0 |  0.39
Other   |            | 0.01899    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318910.0 ave      318910 max      318910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318910
Ave neighs/atom = 79.727500
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 = 333.162010845512, Press = 2.3548670792714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11055.176   -11055.176   -11227.197   -11227.197    332.78691    332.78691    68966.608    68966.608   -27.992382   -27.992382 
   24000   -11056.849   -11056.849   -11227.853   -11227.853    330.81899    330.81899    69030.154    69030.154   -1020.7341   -1020.7341 
Loop time of 82.4372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.899 hours/ns, 12.130 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.08      | 82.08      | 82.08      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059734   | 0.059734   | 0.059734   |   0.0 |  0.07
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.27818    | 0.27818    | 0.27818    |   0.0 |  0.34
Other   |            | 0.01903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      318852.0 ave      318852 max      318852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318852
Ave neighs/atom = 79.713000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68949.4039032069

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0