# 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 2.999911956489086*${_u_distance}
variable latticeconst_converted equal 2.999911956489086*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.99991195648909
Lattice spacing in x,y,z = 2.9999120 2.9999120 2.9999120
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 (29.999120 29.999120 29.999120)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000
pair_coeff * * V
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 26997.6228949697    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6228949697/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6228949697/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6228949697/(1*1*${_u_distance})
variable      V0_metal equal 26997.6228949697/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 26997.6228949697*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 26997.6228949697 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 9 9 9
  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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10524.253   -10524.253       -10600       -10600       293.15       293.15    26997.623    26997.623    2996.8458    2996.8458 
    1000   -10449.155   -10449.155   -10521.632   -10521.632    280.49496    280.49496    27183.128    27183.128   -294.05395   -294.05395 
Loop time of 71.4931 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.209 ns/day, 19.859 hours/ns, 13.987 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.315     | 71.315     | 71.315     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026439   | 0.026439   | 0.026439   |   0.0 |  0.04
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.13926    | 0.13926    | 0.13926    |   0.0 |  0.19
Other   |            | 0.01197    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10449.155   -10449.155   -10521.632   -10521.632    280.49496    280.49496    27183.128    27183.128   -294.05395   -294.05395 
    2000   -10447.509   -10447.509   -10518.295   -10518.295    273.95094    273.95094    27206.447    27206.447   -1594.8418   -1594.8418 
Loop time of 68.7435 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.257 ns/day, 19.095 hours/ns, 14.547 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.564     | 68.564     | 68.564     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046041   | 0.046041   | 0.046041   |   0.0 |  0.07
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.12224    | 0.12224    | 0.12224    |   0.0 |  0.18
Other   |            | 0.01134    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223852.0 ave      223852 max      223852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223852
Ave neighs/atom = 111.92600
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10447.509   -10447.509   -10518.295   -10518.295    273.95094    273.95094    27206.447    27206.447   -1594.8418   -1594.8418 
    3000   -10450.703   -10450.703   -10530.208   -10530.208    307.69227    307.69227    27149.842    27149.842    1036.2987    1036.2987 
Loop time of 69.5674 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.242 ns/day, 19.324 hours/ns, 14.375 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.424     | 69.424     | 69.424     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026393   | 0.026393   | 0.026393   |   0.0 |  0.04
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.10543    | 0.10543    | 0.10543    |   0.0 |  0.15
Other   |            | 0.01132    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223746.0 ave      223746 max      223746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223746
Ave neighs/atom = 111.87300
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10450.703   -10450.703   -10530.208   -10530.208    307.69227    307.69227    27149.842    27149.842    1036.2987    1036.2987 
    4000   -10446.794   -10446.794   -10525.529   -10525.529    304.71047    304.71047    27169.518    27169.518    511.35492    511.35492 
Loop time of 70.146 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.232 ns/day, 19.485 hours/ns, 14.256 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.003     | 70.003     | 70.003     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026065   | 0.026065   | 0.026065   |   0.0 |  0.04
Output  | 5.08e-05   | 5.08e-05   | 5.08e-05   |   0.0 |  0.00
Modify  | 0.1054     | 0.1054     | 0.1054     |   0.0 |  0.15
Other   |            | 0.01168    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223900.0 ave      223900 max      223900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223900
Ave neighs/atom = 111.95000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10446.794   -10446.794   -10525.529   -10525.529    304.71047    304.71047    27169.518    27169.518    511.35492    511.35492 
    5000   -10450.909   -10450.909   -10528.354   -10528.354    299.71717    299.71717     27231.92     27231.92   -3642.6701   -3642.6701 
Loop time of 70.0704 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.233 ns/day, 19.464 hours/ns, 14.271 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.947     | 69.947     | 69.947     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026288   | 0.026288   | 0.026288   |   0.0 |  0.04
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.085571   | 0.085571   | 0.085571   |   0.0 |  0.12
Other   |            | 0.01144    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223892.0 ave      223892 max      223892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223892
Ave neighs/atom = 111.94600
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 = 290.998214376943, Press = 313.723842410093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10450.909   -10450.909   -10528.354   -10528.354    299.71717    299.71717     27231.92     27231.92   -3642.6701   -3642.6701 
    6000   -10447.555   -10447.555   -10524.485   -10524.485    297.72769    297.72769    27164.318    27164.318    904.21857    904.21857 
Loop time of 70.6169 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.224 ns/day, 19.616 hours/ns, 14.161 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.469     | 70.469     | 70.469     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046286   | 0.046286   | 0.046286   |   0.0 |  0.07
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.09012    | 0.09012    | 0.09012    |   0.0 |  0.13
Other   |            | 0.01141    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223860.0 ave      223860 max      223860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223860
Ave neighs/atom = 111.93000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.393151718289, Press = -14.9143362078411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10447.555   -10447.555   -10524.485   -10524.485    297.72769    297.72769    27164.318    27164.318    904.21857    904.21857 
    7000   -10450.002   -10450.002   -10522.395   -10522.395     280.1684     280.1684    27150.872    27150.872    1536.5517    1536.5517 
Loop time of 69.3806 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.245 ns/day, 19.272 hours/ns, 14.413 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.203     | 69.203     | 69.203     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026585   | 0.026585   | 0.026585   |   0.0 |  0.04
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.13992    | 0.13992    | 0.13992    |   0.0 |  0.20
Other   |            | 0.01133    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223880.0 ave      223880 max      223880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223880
Ave neighs/atom = 111.94000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.066155163075, Press = 31.7820071637212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10450.002   -10450.002   -10522.395   -10522.395     280.1684     280.1684    27150.872    27150.872    1536.5517    1536.5517 
    8000   -10450.323   -10450.323   -10525.478   -10525.478    290.85667    290.85667    27190.713    27190.713   -1020.3759   -1020.3759 
Loop time of 69.9818 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.235 ns/day, 19.439 hours/ns, 14.289 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.811     | 69.811     | 69.811     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026053   | 0.026053   | 0.026053   |   0.0 |  0.04
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.13297    | 0.13297    | 0.13297    |   0.0 |  0.19
Other   |            | 0.01124    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223846.0 ave      223846 max      223846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223846
Ave neighs/atom = 111.92300
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 = 294.022209575302, Press = 18.3533871103191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10450.323   -10450.323   -10525.478   -10525.478    290.85667    290.85667    27190.713    27190.713   -1020.3759   -1020.3759 
    9000   -10448.332   -10448.332   -10523.858   -10523.858    292.29369    292.29369    27183.152    27183.152   -306.30893   -306.30893 
Loop time of 69.4144 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.245 ns/day, 19.282 hours/ns, 14.406 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.285     | 69.285     | 69.285     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026541   | 0.026541   | 0.026541   |   0.0 |  0.04
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.091862   | 0.091862   | 0.091862   |   0.0 |  0.13
Other   |            | 0.0114     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223896.0 ave      223896 max      223896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223896
Ave neighs/atom = 111.94800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.510353547745, Press = 6.07241497963133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10448.332   -10448.332   -10523.858   -10523.858    292.29369    292.29369    27183.152    27183.152   -306.30893   -306.30893 
   10000   -10450.736   -10450.736   -10526.897   -10526.897     294.7528     294.7528    27163.691    27163.691    517.10631    517.10631 
Loop time of 72.1502 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.198 ns/day, 20.042 hours/ns, 13.860 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    | 71.995     | 71.995     | 71.995     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046303   | 0.046303   | 0.046303   |   0.0 |  0.06
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.092407   | 0.092407   | 0.092407   |   0.0 |  0.13
Other   |            | 0.01655    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223842.0 ave      223842 max      223842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223842
Ave neighs/atom = 111.92100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.077406177243, Press = 7.92518075592531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10450.736   -10450.736   -10526.897   -10526.897     294.7528     294.7528    27163.691    27163.691    517.10631    517.10631 
   11000   -10446.749   -10446.749   -10523.633   -10523.633    297.54722    297.54722    27183.103    27183.103   -257.13785   -257.13785 
Loop time of 70.964 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.762     | 70.762     | 70.762     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026408   | 0.026408   | 0.026408   |   0.0 |  0.04
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.16266    | 0.16266    | 0.16266    |   0.0 |  0.23
Other   |            | 0.01276    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223902.0 ave      223902 max      223902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223902
Ave neighs/atom = 111.95100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.909784594769, Press = 9.29054115245483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10446.749   -10446.749   -10523.633   -10523.633    297.54722    297.54722    27183.103    27183.103   -257.13785   -257.13785 
   12000   -10446.358   -10446.358   -10524.113   -10524.113    300.91974    300.91974    27198.521    27198.521   -1061.1792   -1061.1792 
Loop time of 70.4778 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.226 ns/day, 19.577 hours/ns, 14.189 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.29      | 70.29      | 70.29      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046179   | 0.046179   | 0.046179   |   0.0 |  0.07
Output  | 2.23e-05   | 2.23e-05   | 2.23e-05   |   0.0 |  0.00
Modify  | 0.1309     | 0.1309     | 0.1309     |   0.0 |  0.19
Other   |            | 0.01118    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223882.0 ave      223882 max      223882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223882
Ave neighs/atom = 111.94100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.824194545372, Press = -0.479165163882239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10446.358   -10446.358   -10524.113   -10524.113    300.91974    300.91974    27198.521    27198.521   -1061.1792   -1061.1792 
   13000    -10448.54    -10448.54   -10523.606   -10523.606    290.51214    290.51214    27121.639    27121.639    3102.5087    3102.5087 
Loop time of 68.3741 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.264 ns/day, 18.993 hours/ns, 14.625 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.22      | 68.22      | 68.22      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026255   | 0.026255   | 0.026255   |   0.0 |  0.04
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.11685    | 0.11685    | 0.11685    |   0.0 |  0.17
Other   |            | 0.01135    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223850.0 ave      223850 max      223850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223850
Ave neighs/atom = 111.92500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.950243748145, Press = 3.38441122966977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -10448.54    -10448.54   -10523.606   -10523.606    290.51214    290.51214    27121.639    27121.639    3102.5087    3102.5087 
   14000   -10450.515   -10450.515    -10523.19    -10523.19    281.25984    281.25984    27169.896    27169.896    278.17741    278.17741 
Loop time of 62.0624 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.392 ns/day, 17.240 hours/ns, 16.113 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.915     | 61.915     | 61.915     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026102   | 0.026102   | 0.026102   |   0.0 |  0.04
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.089869   | 0.089869   | 0.089869   |   0.0 |  0.14
Other   |            | 0.03137    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223904.0 ave      223904 max      223904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223904
Ave neighs/atom = 111.95200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.004486180502, Press = 11.9874062531961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10450.515   -10450.515    -10523.19    -10523.19    281.25984    281.25984    27169.896    27169.896    278.17741    278.17741 
   15000   -10449.426   -10449.426   -10524.871   -10524.871    291.98112    291.98112    27192.308    27192.308   -996.22362   -996.22362 
Loop time of 63.7288 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.356 ns/day, 17.702 hours/ns, 15.691 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.562     | 63.562     | 63.562     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046204   | 0.046204   | 0.046204   |   0.0 |  0.07
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.17
Other   |            | 0.01128    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223866.0 ave      223866 max      223866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223866
Ave neighs/atom = 111.93300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.900770585866, Press = 3.66097173575161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10449.426   -10449.426   -10524.871   -10524.871    291.98112    291.98112    27192.308    27192.308   -996.22362   -996.22362 
   16000    -10447.77    -10447.77   -10522.481   -10522.481    289.13922    289.13922    27173.449    27173.449    186.28315    186.28315 
Loop time of 62.0563 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.392 ns/day, 17.238 hours/ns, 16.114 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.928     | 61.928     | 61.928     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026137   | 0.026137   | 0.026137   |   0.0 |  0.04
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.090572   | 0.090572   | 0.090572   |   0.0 |  0.15
Other   |            | 0.01129    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223872.0 ave      223872 max      223872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223872
Ave neighs/atom = 111.93600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.678058005704, Press = 2.55400371641064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -10447.77    -10447.77   -10522.481   -10522.481    289.13922    289.13922    27173.449    27173.449    186.28315    186.28315 
   17000   -10450.265   -10450.265   -10524.386   -10524.386    286.85868    286.85868    27164.273    27164.273    441.38498    441.38498 
Loop time of 63.8707 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.353 ns/day, 17.742 hours/ns, 15.657 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.703     | 63.703     | 63.703     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026004   | 0.026004   | 0.026004   |   0.0 |  0.04
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.13029    | 0.13029    | 0.13029    |   0.0 |  0.20
Other   |            | 0.01123    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223852.0 ave      223852 max      223852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223852
Ave neighs/atom = 111.92600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.777378899479, Press = 4.75225361629632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10450.265   -10450.265   -10524.386   -10524.386    286.85868    286.85868    27164.273    27164.273    441.38498    441.38498 
   18000   -10447.069   -10447.069   -10526.494   -10526.494    307.38444    307.38444    27191.092    27191.092   -897.27749   -897.27749 
Loop time of 63.4008 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.213     | 63.213     | 63.213     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026141   | 0.026141   | 0.026141   |   0.0 |  0.04
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.15061    | 0.15061    | 0.15061    |   0.0 |  0.24
Other   |            | 0.01131    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223866.0 ave      223866 max      223866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223866
Ave neighs/atom = 111.93300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.026448676171, Press = 3.53298351491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10447.069   -10447.069   -10526.494   -10526.494    307.38444    307.38444    27191.092    27191.092   -897.27749   -897.27749 
   19000    -10448.72    -10448.72   -10524.536   -10524.536    293.41418    293.41418    27185.637    27185.637   -489.49103   -489.49103 
Loop time of 65.307 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.323 ns/day, 18.141 hours/ns, 15.312 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.153     | 65.153     | 65.153     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026368   | 0.026368   | 0.026368   |   0.0 |  0.04
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.1162     | 0.1162     | 0.1162     |   0.0 |  0.18
Other   |            | 0.01157    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223868.0 ave      223868 max      223868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223868
Ave neighs/atom = 111.93400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.073541270595, Press = 0.304732123081977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -10448.72    -10448.72   -10524.536   -10524.536    293.41418    293.41418    27185.637    27185.637   -489.49103   -489.49103 
   20000   -10446.631   -10446.631   -10522.323   -10522.323    292.93482    292.93482    27142.711    27142.711    2061.4004    2061.4004 
Loop time of 61.4228 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.407 ns/day, 17.062 hours/ns, 16.281 timesteps/s
88.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.295     | 61.295     | 61.295     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0263     | 0.0263     | 0.0263     |   0.0 |  0.04
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.090006   | 0.090006   | 0.090006   |   0.0 |  0.15
Other   |            | 0.01135    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223874.0 ave      223874 max      223874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223874
Ave neighs/atom = 111.93700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.014022912704, Press = 3.41744448719565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10446.631   -10446.631   -10522.323   -10522.323    292.93482    292.93482    27142.711    27142.711    2061.4004    2061.4004 
   21000   -10448.816   -10448.816   -10524.556   -10524.556     293.1224     293.1224    27188.912    27188.912   -795.83464   -795.83464 
Loop time of 62.7763 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.376 ns/day, 17.438 hours/ns, 15.930 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.628     | 62.628     | 62.628     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026517   | 0.026517   | 0.026517   |   0.0 |  0.04
Output  | 5.96e-05   | 5.96e-05   | 5.96e-05   |   0.0 |  0.00
Modify  | 0.10977    | 0.10977    | 0.10977    |   0.0 |  0.17
Other   |            | 0.01169    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223906.0 ave      223906 max      223906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223906
Ave neighs/atom = 111.95300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.013451747505, Press = 5.90214553113356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10448.816   -10448.816   -10524.556   -10524.556     293.1224     293.1224    27188.912    27188.912   -795.83464   -795.83464 
   22000   -10451.401   -10451.401   -10526.739   -10526.739    291.56588    291.56588    27209.381    27209.381    -2178.445    -2178.445 
Loop time of 63.2205 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.367 ns/day, 17.561 hours/ns, 15.818 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.074     | 63.074     | 63.074     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025918   | 0.025918   | 0.025918   |   0.0 |  0.04
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.10957    | 0.10957    | 0.10957    |   0.0 |  0.17
Other   |            | 0.01132    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223832.0 ave      223832 max      223832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223832
Ave neighs/atom = 111.91600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
27176.1590020342

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0