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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.532111041247845*${_u_distance}
variable latticeconst_converted equal 3.532111041247845*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.53211104124785
Lattice spacing in x,y,z = 3.5321110 3.5321110 3.5321110
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 (35.321110 35.321110 35.321110)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_000
pair_coeff * * Li
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44065.9406253475    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*1*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44065.9406253475*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44065.9406253475 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3231.3671   -3231.3671   -3296.7787   -3296.7787       253.15       253.15    44065.941    44065.941    1585.5199    1585.5199 
    1000   -3156.1398   -3156.1398   -3225.1209   -3225.1209    266.96392    266.96392    44376.047    44376.047    107.26964    107.26964 
Loop time of 46.166 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.872 ns/day, 12.824 hours/ns, 21.661 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    | 45.946     | 45.946     | 45.946     |   0.0 | 99.52
Neigh   | 0.092029   | 0.092029   | 0.092029   |   0.0 |  0.20
Comm    | 0.022448   | 0.022448   | 0.022448   |   0.0 |  0.05
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.094999   | 0.094999   | 0.094999   |   0.0 |  0.21
Other   |            | 0.009967   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3313.00 ave        3313 max        3313 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:      121008.0 ave      121008 max      121008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121008
Ave neighs/atom = 60.504000
Neighbor list builds = 17
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) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3156.1398   -3156.1398   -3225.1209   -3225.1209    266.96392    266.96392    44376.047    44376.047    107.26964    107.26964 
    2000   -3162.6248   -3162.6248   -3226.6085   -3226.6085    247.62377    247.62377    44280.852    44280.852    191.00014    191.00014 
Loop time of 46.2308 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.869 ns/day, 12.842 hours/ns, 21.631 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.012     | 46.012     | 46.012     |   0.0 | 99.53
Neigh   | 0.099458   | 0.099458   | 0.099458   |   0.0 |  0.22
Comm    | 0.023393   | 0.023393   | 0.023393   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.085383   | 0.085383   | 0.085383   |   0.0 |  0.18
Other   |            | 0.009991   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3273.00 ave        3273 max        3273 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:      121034.0 ave      121034 max      121034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121034
Ave neighs/atom = 60.517000
Neighbor list builds = 20
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) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3162.6248   -3162.6248   -3226.6085   -3226.6085    247.62377    247.62377    44280.852    44280.852    191.00014    191.00014 
    3000   -3157.0769   -3157.0769   -3224.7013   -3224.7013    261.71358    261.71358    44539.765    44539.765    -313.5942    -313.5942 
Loop time of 44.8204 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.928 ns/day, 12.450 hours/ns, 22.311 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.526     | 44.526     | 44.526     |   0.0 | 99.34
Neigh   | 0.11731    | 0.11731    | 0.11731    |   0.0 |  0.26
Comm    | 0.043098   | 0.043098   | 0.043098   |   0.0 |  0.10
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.12386    | 0.12386    | 0.12386    |   0.0 |  0.28
Other   |            | 0.009873   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3313.00 ave        3313 max        3313 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:      120862.0 ave      120862 max      120862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120862
Ave neighs/atom = 60.431000
Neighbor list builds = 20
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) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3157.0769   -3157.0769   -3224.7013   -3224.7013    261.71358    261.71358    44539.765    44539.765    -313.5942    -313.5942 
    4000   -3161.8119   -3161.8119   -3225.6772   -3225.6772    247.16522    247.16522    44264.072    44264.072    257.59289    257.59289 
Loop time of 46.0444 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.790 hours/ns, 21.718 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.813     | 45.813     | 45.813     |   0.0 | 99.50
Neigh   | 0.11567    | 0.11567    | 0.11567    |   0.0 |  0.25
Comm    | 0.022916   | 0.022916   | 0.022916   |   0.0 |  0.05
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.083039   | 0.083039   | 0.083039   |   0.0 |  0.18
Other   |            | 0.00987    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3352.00 ave        3352 max        3352 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:      120964.0 ave      120964 max      120964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120964
Ave neighs/atom = 60.482000
Neighbor list builds = 20
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) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3161.8119   -3161.8119   -3225.6772   -3225.6772    247.16522    247.16522    44264.072    44264.072    257.59289    257.59289 
    5000     -3158.67     -3158.67   -3224.1998   -3224.1998    253.60685    253.60685    44534.749    44534.749   -301.63495   -301.63495 
Loop time of 47.1625 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.832 ns/day, 13.101 hours/ns, 21.203 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.915     | 46.915     | 46.915     |   0.0 | 99.48
Neigh   | 0.12993    | 0.12993    | 0.12993    |   0.0 |  0.28
Comm    | 0.023057   | 0.023057   | 0.023057   |   0.0 |  0.05
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.0844     | 0.0844     | 0.0844     |   0.0 |  0.18
Other   |            | 0.00995    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3309.00 ave        3309 max        3309 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:      120802.0 ave      120802 max      120802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120802
Ave neighs/atom = 60.401000
Neighbor list builds = 20
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 = 258.001688210913, Press = -118.59329765883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     -3158.67     -3158.67   -3224.1998   -3224.1998    253.60685    253.60685    44534.749    44534.749   -301.63495   -301.63495 
    6000   -3159.4253   -3159.4253   -3225.2311   -3225.2311    254.67553    254.67553    44398.265    44398.265   -46.728187   -46.728187 
Loop time of 47.4024 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.823 ns/day, 13.167 hours/ns, 21.096 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    | 47.141     | 47.141     | 47.141     |   0.0 | 99.45
Neigh   | 0.1419     | 0.1419     | 0.1419     |   0.0 |  0.30
Comm    | 0.022776   | 0.022776   | 0.022776   |   0.0 |  0.05
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.087329   | 0.087329   | 0.087329   |   0.0 |  0.18
Other   |            | 0.009732   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3331.00 ave        3331 max        3331 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:      120896.0 ave      120896 max      120896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120896
Ave neighs/atom = 60.448000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.891638626803, Press = -51.7470704545182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3159.4253   -3159.4253   -3225.2311   -3225.2311    254.67553    254.67553    44398.265    44398.265   -46.728187   -46.728187 
    7000   -3159.8417   -3159.8417   -3225.7664   -3225.7664    255.13542    255.13542    44273.369    44273.369    241.86031    241.86031 
Loop time of 48.9181 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.766 ns/day, 13.588 hours/ns, 20.442 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.629     | 48.629     | 48.629     |   0.0 | 99.41
Neigh   | 0.12827    | 0.12827    | 0.12827    |   0.0 |  0.26
Comm    | 0.023008   | 0.023008   | 0.023008   |   0.0 |  0.05
Output  | 2.59e-05   | 2.59e-05   | 2.59e-05   |   0.0 |  0.00
Modify  | 0.12757    | 0.12757    | 0.12757    |   0.0 |  0.26
Other   |            | 0.009771   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3391.00 ave        3391 max        3391 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:      121012.0 ave      121012 max      121012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121012
Ave neighs/atom = 60.506000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.463420835008, Press = -3.53566182753638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3159.8417   -3159.8417   -3225.7664   -3225.7664    255.13542    255.13542    44273.369    44273.369    241.86031    241.86031 
    8000   -3155.9792   -3155.9792   -3223.1752   -3223.1752    260.05556    260.05556    44761.958    44761.958    -849.5965    -849.5965 
Loop time of 46.1828 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.871 ns/day, 12.829 hours/ns, 21.653 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.879     | 45.879     | 45.879     |   0.0 | 99.34
Neigh   | 0.12266    | 0.12266    | 0.12266    |   0.0 |  0.27
Comm    | 0.023239   | 0.023239   | 0.023239   |   0.0 |  0.05
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.14813    | 0.14813    | 0.14813    |   0.0 |  0.32
Other   |            | 0.009779   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3287.00 ave        3287 max        3287 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:      120700.0 ave      120700 max      120700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120700
Ave neighs/atom = 60.350000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.40653429909, Press = -10.5118368095105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3155.9792   -3155.9792   -3223.1752   -3223.1752    260.05556    260.05556    44761.958    44761.958    -849.5965    -849.5965 
    9000   -3155.7806   -3155.7806   -3222.9822   -3222.9822    260.07741    260.07741    44197.705    44197.705    605.57316    605.57316 
Loop time of 47.0473 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.836 ns/day, 13.069 hours/ns, 21.255 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    | 46.744     | 46.744     | 46.744     |   0.0 | 99.36
Neigh   | 0.14351    | 0.14351    | 0.14351    |   0.0 |  0.31
Comm    | 0.02303    | 0.02303    | 0.02303    |   0.0 |  0.05
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.12691    | 0.12691    | 0.12691    |   0.0 |  0.27
Other   |            | 0.009621   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3353.00 ave        3353 max        3353 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:      121278.0 ave      121278 max      121278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121278
Ave neighs/atom = 60.639000
Neighbor list builds = 21
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 = 254.046367436141, Press = -10.1528978315868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3155.7806   -3155.7806   -3222.9822   -3222.9822    260.07741    260.07741    44197.705    44197.705    605.57316    605.57316 
   10000   -3160.3325   -3160.3325   -3225.9023   -3225.9023    253.76203    253.76203    44405.164    44405.164   -125.49954   -125.49954 
Loop time of 46.2308 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.869 ns/day, 12.842 hours/ns, 21.631 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.985     | 45.985     | 45.985     |   0.0 | 99.47
Neigh   | 0.1051     | 0.1051     | 0.1051     |   0.0 |  0.23
Comm    | 0.043207   | 0.043207   | 0.043207   |   0.0 |  0.09
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.087482   | 0.087482   | 0.087482   |   0.0 |  0.19
Other   |            | 0.009811   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3303.00 ave        3303 max        3303 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:      121082.0 ave      121082 max      121082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121082
Ave neighs/atom = 60.541000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.966404052355, Press = 0.690474016391945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3160.3325   -3160.3325   -3225.9023   -3225.9023    253.76203    253.76203    44405.164    44405.164   -125.49954   -125.49954 
   11000    -3160.541    -3160.541   -3226.4833   -3226.4833    255.20376    255.20376    44450.311    44450.311   -219.08778   -219.08778 
Loop time of 47.0777 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.835 ns/day, 13.077 hours/ns, 21.241 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.802     | 46.802     | 46.802     |   0.0 | 99.41
Neigh   | 0.13456    | 0.13456    | 0.13456    |   0.0 |  0.29
Comm    | 0.043009   | 0.043009   | 0.043009   |   0.0 |  0.09
Output  | 2.57e-05   | 2.57e-05   | 2.57e-05   |   0.0 |  0.00
Modify  | 0.088773   | 0.088773   | 0.088773   |   0.0 |  0.19
Other   |            | 0.009708   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3334.00 ave        3334 max        3334 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:      120842.0 ave      120842 max      120842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120842
Ave neighs/atom = 60.421000
Neighbor list builds = 20
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 = 254.107242548997, Press = -6.00086535219253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -3160.541    -3160.541   -3226.4833   -3226.4833    255.20376    255.20376    44450.311    44450.311   -219.08778   -219.08778 
   12000   -3157.4191   -3157.4191    -3224.527    -3224.527    259.71415    259.71415    44277.616    44277.616    355.47463    355.47463 
Loop time of 46.8474 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.844 ns/day, 13.013 hours/ns, 21.346 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.598     | 46.598     | 46.598     |   0.0 | 99.47
Neigh   | 0.10761    | 0.10761    | 0.10761    |   0.0 |  0.23
Comm    | 0.023164   | 0.023164   | 0.023164   |   0.0 |  0.05
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.088143   | 0.088143   | 0.088143   |   0.0 |  0.19
Other   |            | 0.0309     |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3322.00 ave        3322 max        3322 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:      121206.0 ave      121206 max      121206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121206
Ave neighs/atom = 60.603000
Neighbor list builds = 22
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 = 254.037666559527, Press = -0.731992293830637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3157.4191   -3157.4191    -3224.527    -3224.527    259.71415    259.71415    44277.616    44277.616    355.47463    355.47463 
   13000   -3160.8482   -3160.8482    -3226.411    -3226.411    253.73473    253.73473    44417.458    44417.458   -193.61345   -193.61345 
Loop time of 47.2617 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.128 hours/ns, 21.159 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    | 46.999     | 46.999     | 46.999     |   0.0 | 99.44
Neigh   | 0.12098    | 0.12098    | 0.12098    |   0.0 |  0.26
Comm    | 0.02299    | 0.02299    | 0.02299    |   0.0 |  0.05
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.10922    | 0.10922    | 0.10922    |   0.0 |  0.23
Other   |            | 0.009984   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3308.00 ave        3308 max        3308 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:      120914.0 ave      120914 max      120914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120914
Ave neighs/atom = 60.457000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.902672906943, Press = -2.94203353217335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3160.8482   -3160.8482    -3226.411    -3226.411    253.73473    253.73473    44417.458    44417.458   -193.61345   -193.61345 
   14000   -3156.4727   -3156.4727   -3223.6751   -3223.6751    260.08045    260.08045    44196.932    44196.932    535.39408    535.39408 
Loop time of 46.152 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.872 ns/day, 12.820 hours/ns, 21.668 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.889     | 45.889     | 45.889     |   0.0 | 99.43
Neigh   | 0.12207    | 0.12207    | 0.12207    |   0.0 |  0.26
Comm    | 0.02272    | 0.02272    | 0.02272    |   0.0 |  0.05
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.10847    | 0.10847    | 0.10847    |   0.0 |  0.24
Other   |            | 0.009597   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3379.00 ave        3379 max        3379 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:      121132.0 ave      121132 max      121132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121132
Ave neighs/atom = 60.566000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.973384204971, Press = -1.34879810582248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3156.4727   -3156.4727   -3223.6751   -3223.6751    260.08045    260.08045    44196.932    44196.932    535.39408    535.39408 
   15000   -3159.7286   -3159.7286   -3224.5403   -3224.5403    250.82809    250.82809    44673.025    44673.025   -766.73893   -766.73893 
Loop time of 49.1281 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.759 ns/day, 13.647 hours/ns, 20.355 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.859     | 48.859     | 48.859     |   0.0 | 99.45
Neigh   | 0.10769    | 0.10769    | 0.10769    |   0.0 |  0.22
Comm    | 0.023074   | 0.023074   | 0.023074   |   0.0 |  0.05
Output  | 2.62e-05   | 2.62e-05   | 2.62e-05   |   0.0 |  0.00
Modify  | 0.12832    | 0.12832    | 0.12832    |   0.0 |  0.26
Other   |            | 0.009944   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3314.00 ave        3314 max        3314 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:      120662.0 ave      120662 max      120662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120662
Ave neighs/atom = 60.331000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.772823215579, Press = 1.31073125152435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3159.7286   -3159.7286   -3224.5403   -3224.5403    250.82809    250.82809    44673.025    44673.025   -766.73893   -766.73893 
   16000   -3159.9037   -3159.9037   -3226.4979   -3226.4979     257.7264     257.7264    44309.931    44309.931    124.57563    124.57563 
Loop time of 45.9662 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.880 ns/day, 12.768 hours/ns, 21.755 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.635     | 45.635     | 45.635     |   0.0 | 99.28
Neigh   | 0.15031    | 0.15031    | 0.15031    |   0.0 |  0.33
Comm    | 0.043335   | 0.043335   | 0.043335   |   0.0 |  0.09
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.1075     | 0.1075     | 0.1075     |   0.0 |  0.23
Other   |            | 0.02976    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3346.00 ave        3346 max        3346 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:      121062.0 ave      121062 max      121062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121062
Ave neighs/atom = 60.531000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.683372998163, Press = -2.84095738967549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3159.9037   -3159.9037   -3226.4979   -3226.4979     257.7264     257.7264    44309.931    44309.931    124.57563    124.57563 
   17000   -3159.7895   -3159.7895   -3225.8374   -3225.8374    255.61207    255.61207    44377.859    44377.859    23.854549    23.854549 
Loop time of 46.9572 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.840 ns/day, 13.044 hours/ns, 21.296 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    | 46.681     | 46.681     | 46.681     |   0.0 | 99.41
Neigh   | 0.13473    | 0.13473    | 0.13473    |   0.0 |  0.29
Comm    | 0.022902   | 0.022902   | 0.022902   |   0.0 |  0.05
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.10869    | 0.10869    | 0.10869    |   0.0 |  0.23
Other   |            | 0.009821   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3353.00 ave        3353 max        3353 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:      121046.0 ave      121046 max      121046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121046
Ave neighs/atom = 60.523000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.706271686891, Press = -0.140299495646576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3159.7895   -3159.7895   -3225.8374   -3225.8374    255.61207    255.61207    44377.859    44377.859    23.854549    23.854549 
   18000   -3157.9532   -3157.9532   -3223.6449   -3223.6449    254.23375    254.23375    44470.604    44470.604   -140.25651   -140.25651 
Loop time of 43.8403 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.971 ns/day, 12.178 hours/ns, 22.810 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.593     | 43.593     | 43.593     |   0.0 | 99.44
Neigh   | 0.12375    | 0.12375    | 0.12375    |   0.0 |  0.28
Comm    | 0.023435   | 0.023435   | 0.023435   |   0.0 |  0.05
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.090181   | 0.090181   | 0.090181   |   0.0 |  0.21
Other   |            | 0.009926   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3288.00 ave        3288 max        3288 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:      120730.0 ave      120730 max      120730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120730
Ave neighs/atom = 60.365000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.759967917448, Press = -2.59118239158452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3157.9532   -3157.9532   -3223.6449   -3223.6449    254.23375    254.23375    44470.604    44470.604   -140.25651   -140.25651 
   19000   -3159.7177   -3159.7177   -3225.0321   -3225.0321    252.77343    252.77343    44285.082    44285.082    243.09656    243.09656 
Loop time of 44.1326 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.887     | 43.887     | 43.887     |   0.0 | 99.44
Neigh   | 0.11373    | 0.11373    | 0.11373    |   0.0 |  0.26
Comm    | 0.033284   | 0.033284   | 0.033284   |   0.0 |  0.08
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.08845    | 0.08845    | 0.08845    |   0.0 |  0.20
Other   |            | 0.009964   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3382.00 ave        3382 max        3382 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:      121048.0 ave      121048 max      121048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121048
Ave neighs/atom = 60.524000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.787385566332, Press = 0.187020762558947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3159.7177   -3159.7177   -3225.0321   -3225.0321    252.77343    252.77343    44285.082    44285.082    243.09656    243.09656 
   20000   -3156.6802   -3156.6802   -3224.1059   -3224.1059    260.94453    260.94453     44661.67     44661.67   -615.40379   -615.40379 
Loop time of 42.3521 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.040 ns/day, 11.764 hours/ns, 23.612 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.11      | 42.11      | 42.11      |   0.0 | 99.43
Neigh   | 0.10178    | 0.10178    | 0.10178    |   0.0 |  0.24
Comm    | 0.022938   | 0.022938   | 0.022938   |   0.0 |  0.05
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.10782    | 0.10782    | 0.10782    |   0.0 |  0.25
Other   |            | 0.0098     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3259.00 ave        3259 max        3259 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:      120926.0 ave      120926 max      120926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120926
Ave neighs/atom = 60.463000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.743700644863, Press = -2.86395385722506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -3156.6802   -3156.6802   -3224.1059   -3224.1059    260.94453    260.94453     44661.67     44661.67   -615.40379   -615.40379 
   21000   -3159.3466   -3159.3466   -3225.1809   -3225.1809    254.78542    254.78542    44203.198    44203.198    511.76983    511.76983 
Loop time of 43.2167 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.999 ns/day, 12.005 hours/ns, 23.139 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.975     | 42.975     | 42.975     |   0.0 | 99.44
Neigh   | 0.099451   | 0.099451   | 0.099451   |   0.0 |  0.23
Comm    | 0.042859   | 0.042859   | 0.042859   |   0.0 |  0.10
Output  | 5.35e-05   | 5.35e-05   | 5.35e-05   |   0.0 |  0.00
Modify  | 0.089179   | 0.089179   | 0.089179   |   0.0 |  0.21
Other   |            | 0.009805   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3331.00 ave        3331 max        3331 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:      121060.0 ave      121060 max      121060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121060
Ave neighs/atom = 60.530000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.742488581429, Press = -0.954341287283895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3159.3466   -3159.3466   -3225.1809   -3225.1809    254.78542    254.78542    44203.198    44203.198    511.76983    511.76983 
   22000   -3158.3919   -3158.3919   -3225.2175   -3225.2175    258.62211    258.62211    44492.732    44492.732    -246.6267    -246.6267 
Loop time of 42.526 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.032 ns/day, 11.813 hours/ns, 23.515 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.288     | 42.288     | 42.288     |   0.0 | 99.44
Neigh   | 0.11585    | 0.11585    | 0.11585    |   0.0 |  0.27
Comm    | 0.022946   | 0.022946   | 0.022946   |   0.0 |  0.05
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.088996   | 0.088996   | 0.088996   |   0.0 |  0.21
Other   |            | 0.009913   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3352.00 ave        3352 max        3352 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:      121016.0 ave      121016 max      121016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121016
Ave neighs/atom = 60.508000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.66953931011, Press = -0.173979400741901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -3158.3919   -3158.3919   -3225.2175   -3225.2175    258.62211    258.62211    44492.732    44492.732    -246.6267    -246.6267 
   23000   -3160.8911   -3160.8911   -3225.2174   -3225.2174    248.94935    248.94935    44327.281    44327.281    144.32517    144.32517 
Loop time of 42.8498 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.016 ns/day, 11.903 hours/ns, 23.337 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.568     | 42.568     | 42.568     |   0.0 | 99.34
Neigh   | 0.14152    | 0.14152    | 0.14152    |   0.0 |  0.33
Comm    | 0.023027   | 0.023027   | 0.023027   |   0.0 |  0.05
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.10763    | 0.10763    | 0.10763    |   0.0 |  0.25
Other   |            | 0.009802   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3308.00 ave        3308 max        3308 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:      120966.0 ave      120966 max      120966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120966
Ave neighs/atom = 60.483000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.520601370702, Press = -1.34545685195715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -3160.8911   -3160.8911   -3225.2174   -3225.2174    248.94935    248.94935    44327.281    44327.281    144.32517    144.32517 
   24000   -3158.6069   -3158.6069   -3224.7572   -3224.7572    256.00835    256.00835    44397.827    44397.827   -42.645638   -42.645638 
Loop time of 40.6242 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.127 ns/day, 11.285 hours/ns, 24.616 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.369     | 40.369     | 40.369     |   0.0 | 99.37
Neigh   | 0.13462    | 0.13462    | 0.13462    |   0.0 |  0.33
Comm    | 0.022659   | 0.022659   | 0.022659   |   0.0 |  0.06
Output  | 3.31e-05   | 3.31e-05   | 3.31e-05   |   0.0 |  0.00
Modify  | 0.088237   | 0.088237   | 0.088237   |   0.0 |  0.22
Other   |            | 0.01003    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3359.00 ave        3359 max        3359 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:      120986.0 ave      120986 max      120986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120986
Ave neighs/atom = 60.493000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.421805856413, Press = -0.491468449062767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -3158.6069   -3158.6069   -3224.7572   -3224.7572    256.00835    256.00835    44397.827    44397.827   -42.645638   -42.645638 
   25000   -3158.8382   -3158.8382    -3225.278    -3225.278    257.12866    257.12866    44423.578    44423.578   -97.231048   -97.231048 
Loop time of 40.0153 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.159 ns/day, 11.115 hours/ns, 24.990 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.769     | 39.769     | 39.769     |   0.0 | 99.38
Neigh   | 0.10587    | 0.10587    | 0.10587    |   0.0 |  0.26
Comm    | 0.023059   | 0.023059   | 0.023059   |   0.0 |  0.06
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.10799    | 0.10799    | 0.10799    |   0.0 |  0.27
Other   |            | 0.009785   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3299.00 ave        3299 max        3299 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:      120904.0 ave      120904 max      120904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120904
Ave neighs/atom = 60.452000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.418717890408, Press = -0.58741400894456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -3158.8382   -3158.8382    -3225.278    -3225.278    257.12866    257.12866    44423.578    44423.578   -97.231048   -97.231048 
   26000   -3160.6127   -3160.6127   -3224.1815   -3224.1815    246.01748    246.01748    44370.373    44370.373   -6.7340275   -6.7340275 
Loop time of 39.4335 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.191 ns/day, 10.954 hours/ns, 25.359 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.217     | 39.217     | 39.217     |   0.0 | 99.45
Neigh   | 0.095015   | 0.095015   | 0.095015   |   0.0 |  0.24
Comm    | 0.023112   | 0.023112   | 0.023112   |   0.0 |  0.06
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.088712   | 0.088712   | 0.088712   |   0.0 |  0.22
Other   |            | 0.009831   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3334.00 ave        3334 max        3334 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:      120782.0 ave      120782 max      120782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120782
Ave neighs/atom = 60.391000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.431516470088, Press = -2.12791733708429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -3160.6127   -3160.6127   -3224.1815   -3224.1815    246.01748    246.01748    44370.373    44370.373   -6.7340275   -6.7340275 
   27000   -3159.1882   -3159.1882   -3225.7442   -3225.7442    257.57843    257.57843    44296.155    44296.155     187.2159     187.2159 
Loop time of 38.3883 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.251 ns/day, 10.663 hours/ns, 26.050 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.16      | 38.16      | 38.16      |   0.0 | 99.40
Neigh   | 0.10798    | 0.10798    | 0.10798    |   0.0 |  0.28
Comm    | 0.023129   | 0.023129   | 0.023129   |   0.0 |  0.06
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.087573   | 0.087573   | 0.087573   |   0.0 |  0.23
Other   |            | 0.00972    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3338.00 ave        3338 max        3338 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:      121064.0 ave      121064 max      121064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121064
Ave neighs/atom = 60.532000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.448066449547, Press = 0.784921438781099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -3159.1882   -3159.1882   -3225.7442   -3225.7442    257.57843    257.57843    44296.155    44296.155     187.2159     187.2159 
   28000   -3160.2168   -3160.2168   -3226.7236   -3226.7236    257.38815    257.38815    44498.882    44498.882   -341.08006   -341.08006 
Loop time of 39.8749 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.167 ns/day, 11.076 hours/ns, 25.078 timesteps/s
92.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.63      | 39.63      | 39.63      |   0.0 | 99.39
Neigh   | 0.12266    | 0.12266    | 0.12266    |   0.0 |  0.31
Comm    | 0.02303    | 0.02303    | 0.02303    |   0.0 |  0.06
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.08807    | 0.08807    | 0.08807    |   0.0 |  0.22
Other   |            | 0.01098    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3298.00 ave        3298 max        3298 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:      120762.0 ave      120762 max      120762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120762
Ave neighs/atom = 60.381000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.34703855099, Press = -1.7106908369215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -3160.2168   -3160.2168   -3226.7236   -3226.7236    257.38815    257.38815    44498.882    44498.882   -341.08006   -341.08006 
   29000   -3158.4336   -3158.4336   -3224.1702   -3224.1702    254.40747    254.40747    44309.453    44309.453    223.65201    223.65201 
Loop time of 39.6076 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.181 ns/day, 11.002 hours/ns, 25.248 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.365     | 39.365     | 39.365     |   0.0 | 99.39
Neigh   | 0.11996    | 0.11996    | 0.11996    |   0.0 |  0.30
Comm    | 0.023205   | 0.023205   | 0.023205   |   0.0 |  0.06
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.088134   | 0.088134   | 0.088134   |   0.0 |  0.22
Other   |            | 0.01114    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3376.00 ave        3376 max        3376 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:      121036.0 ave      121036 max      121036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121036
Ave neighs/atom = 60.518000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.269915459788, Press = -0.602022709265998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -3158.4336   -3158.4336   -3224.1702   -3224.1702    254.40747    254.40747    44309.453    44309.453    223.65201    223.65201 
   30000   -3163.2774   -3163.2774    -3226.856    -3226.856     246.0557     246.0557    44393.678    44393.678   -139.37905   -139.37905 
Loop time of 40.0019 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.160 ns/day, 11.112 hours/ns, 24.999 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.762     | 39.762     | 39.762     |   0.0 | 99.40
Neigh   | 0.098444   | 0.098444   | 0.098444   |   0.0 |  0.25
Comm    | 0.022987   | 0.022987   | 0.022987   |   0.0 |  0.06
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.10815    | 0.10815    | 0.10815    |   0.0 |  0.27
Other   |            | 0.009888   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3335.00 ave        3335 max        3335 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:      121014.0 ave      121014 max      121014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121014
Ave neighs/atom = 60.507000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.170828930779, Press = -0.59077898730015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.705 | 3.705 | 3.705 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -3163.2774   -3163.2774    -3226.856    -3226.856     246.0557     246.0557    44393.678    44393.678   -139.37905   -139.37905 
   31000   -3159.2029   -3159.2029   -3224.1019   -3224.1019    251.16577    251.16577    44302.283    44302.283    244.27467    244.27467 
Loop time of 40.2849 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.145 ns/day, 11.190 hours/ns, 24.823 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.009     | 40.009     | 40.009     |   0.0 | 99.31
Neigh   | 0.15503    | 0.15503    | 0.15503    |   0.0 |  0.38
Comm    | 0.023115   | 0.023115   | 0.023115   |   0.0 |  0.06
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.088191   | 0.088191   | 0.088191   |   0.0 |  0.22
Other   |            | 0.009884   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3326.00 ave        3326 max        3326 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:      121088.0 ave      121088 max      121088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121088
Ave neighs/atom = 60.544000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44383.9399785096

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0