# 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 3.4522534608840942*${_u_distance}
variable latticeconst_converted equal 3.4522534608840942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225346088409
Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535
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 (34.522535 34.522535 34.522535)
  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 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_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 41144.1430241516    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1430241516*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1430241516 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -3224.0166   -3224.0166   -3294.5961   -3294.5961       273.15       273.15    41144.143    41144.143    1832.2746    1832.2746 
    1000   -3152.5889   -3152.5889   -3221.9841   -3221.9841    268.56659    268.56659    42786.829    42786.829   -225.27819   -225.27819 
Loop time of 36.3613 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.376 ns/day, 10.100 hours/ns, 27.502 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.14      | 36.14      | 36.14      |   0.0 | 99.39
Neigh   | 0.095604   | 0.095604   | 0.095604   |   0.0 |  0.26
Comm    | 0.02261    | 0.02261    | 0.02261    |   0.0 |  0.06
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.086372   | 0.086372   | 0.086372   |   0.0 |  0.24
Other   |            | 0.01624    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3140.00 ave        3140 max        3140 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:      119126.0 ave      119126 max      119126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119126
Ave neighs/atom = 59.563000
Neighbor list builds = 19
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3152.5889   -3152.5889   -3221.9841   -3221.9841    268.56659    268.56659    42786.829    42786.829   -225.27819   -225.27819 
    2000   -3154.6156   -3154.6156    -3225.319    -3225.319    273.62913    273.62913    42728.302    42728.302   -172.15408   -172.15408 
Loop time of 37.1626 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.325 ns/day, 10.323 hours/ns, 26.909 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.891     | 36.891     | 36.891     |   0.0 | 99.27
Neigh   | 0.13213    | 0.13213    | 0.13213    |   0.0 |  0.36
Comm    | 0.023141   | 0.023141   | 0.023141   |   0.0 |  0.06
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.1066     | 0.1066     | 0.1066     |   0.0 |  0.29
Other   |            | 0.01013    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3150.00 ave        3150 max        3150 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:      119098.0 ave      119098 max      119098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119098
Ave neighs/atom = 59.549000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3154.6156   -3154.6156    -3225.319    -3225.319    273.62913    273.62913    42728.302    42728.302   -172.15408   -172.15408 
    3000    -3152.108    -3152.108   -3223.5486   -3223.5486    276.48253    276.48253    42622.429    42622.429    237.18234    237.18234 
Loop time of 39.0382 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.213 ns/day, 10.844 hours/ns, 25.616 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.623     | 38.623     | 38.623     |   0.0 | 98.94
Neigh   | 0.19266    | 0.19266    | 0.19266    |   0.0 |  0.49
Comm    | 0.062994   | 0.062994   | 0.062994   |   0.0 |  0.16
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.149      | 0.149      | 0.149      |   0.0 |  0.38
Other   |            | 0.0101     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3150.00 ave        3150 max        3150 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:      119160.0 ave      119160 max      119160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119160
Ave neighs/atom = 59.580000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -3152.108    -3152.108   -3223.5486   -3223.5486    276.48253    276.48253    42622.429    42622.429    237.18234    237.18234 
    4000   -3153.2408   -3153.2408   -3224.9196   -3224.9196     277.4046     277.4046    42735.998    42735.998   -81.721402   -81.721402 
Loop time of 39.4427 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.191 ns/day, 10.956 hours/ns, 25.353 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.141     | 39.141     | 39.141     |   0.0 | 99.24
Neigh   | 0.18158    | 0.18158    | 0.18158    |   0.0 |  0.46
Comm    | 0.023409   | 0.023409   | 0.023409   |   0.0 |  0.06
Output  | 5.06e-05   | 5.06e-05   | 5.06e-05   |   0.0 |  0.00
Modify  | 0.086648   | 0.086648   | 0.086648   |   0.0 |  0.22
Other   |            | 0.01001    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3142.00 ave        3142 max        3142 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:      119100.0 ave      119100 max      119100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119100
Ave neighs/atom = 59.550000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3153.2408   -3153.2408   -3224.9196   -3224.9196     277.4046     277.4046    42735.998    42735.998   -81.721402   -81.721402 
    5000   -3153.4433   -3153.4433   -3224.4032   -3224.4032    274.62205    274.62205    42832.743    42832.743   -460.35985   -460.35985 
Loop time of 38.5407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.242 ns/day, 10.706 hours/ns, 25.947 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.142     | 38.142     | 38.142     |   0.0 | 98.97
Neigh   | 0.19821    | 0.19821    | 0.19821    |   0.0 |  0.51
Comm    | 0.04311    | 0.04311    | 0.04311    |   0.0 |  0.11
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.1271     | 0.1271     | 0.1271     |   0.0 |  0.33
Other   |            | 0.03003    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3112.00 ave        3112 max        3112 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:      119016.0 ave      119016 max      119016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119016
Ave neighs/atom = 59.508000
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 = 274.236609691288, Press = -437.144215457697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3153.4433   -3153.4433   -3224.4032   -3224.4032    274.62205    274.62205    42832.743    42832.743   -460.35985   -460.35985 
    6000   -3150.8757   -3150.8757   -3221.8261   -3221.8261    274.58555    274.58555    42746.338    42746.338   -80.731701   -80.731701 
Loop time of 38.2027 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.262 ns/day, 10.612 hours/ns, 26.176 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.922     | 37.922     | 37.922     |   0.0 | 99.26
Neigh   | 0.13689    | 0.13689    | 0.13689    |   0.0 |  0.36
Comm    | 0.022666   | 0.022666   | 0.022666   |   0.0 |  0.06
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.11127    | 0.11127    | 0.11127    |   0.0 |  0.29
Other   |            | 0.009996   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3100.00 ave        3100 max        3100 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:      119124.0 ave      119124 max      119124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119124
Ave neighs/atom = 59.562000
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 = 273.689051968634, Press = -49.6554000581257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3150.8757   -3150.8757   -3221.8261   -3221.8261    274.58555    274.58555    42746.338    42746.338   -80.731701   -80.731701 
    7000   -3154.1976   -3154.1976   -3225.0906   -3225.0906    274.36333    274.36333    42570.854    42570.854     231.6952     231.6952 
Loop time of 41.4819 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.083 ns/day, 11.523 hours/ns, 24.107 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.126     | 41.126     | 41.126     |   0.0 | 99.14
Neigh   | 0.13151    | 0.13151    | 0.13151    |   0.0 |  0.32
Comm    | 0.023236   | 0.023236   | 0.023236   |   0.0 |  0.06
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.17143    | 0.17143    | 0.17143    |   0.0 |  0.41
Other   |            | 0.02997    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3151.00 ave        3151 max        3151 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:      119092.0 ave      119092 max      119092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119092
Ave neighs/atom = 59.546000
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 = 273.469826553492, Press = -6.32870601163945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3154.1976   -3154.1976   -3225.0906   -3225.0906    274.36333    274.36333    42570.854    42570.854     231.6952     231.6952 
    8000   -3152.6676   -3152.6676   -3222.4816   -3222.4816    270.18746    270.18746    42801.954    42801.954   -259.19129   -259.19129 
Loop time of 39.7429 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.174 ns/day, 11.040 hours/ns, 25.162 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.411     | 39.411     | 39.411     |   0.0 | 99.17
Neigh   | 0.15166    | 0.15166    | 0.15166    |   0.0 |  0.38
Comm    | 0.023179   | 0.023179   | 0.023179   |   0.0 |  0.06
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.12665    | 0.12665    | 0.12665    |   0.0 |  0.32
Other   |            | 0.03008    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3167.00 ave        3167 max        3167 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:      119002.0 ave      119002 max      119002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119002
Ave neighs/atom = 59.501000
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 = 272.510470885845, Press = -1.0129743343504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3152.6676   -3152.6676   -3222.4816   -3222.4816    270.18746    270.18746    42801.954    42801.954   -259.19129   -259.19129 
    9000   -3153.0284   -3153.0284   -3222.8831   -3222.8831    270.34484    270.34484      42831.3      42831.3   -291.40601   -291.40601 
Loop time of 40.0703 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.156 ns/day, 11.131 hours/ns, 24.956 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.697     | 39.697     | 39.697     |   0.0 | 99.07
Neigh   | 0.19001    | 0.19001    | 0.19001    |   0.0 |  0.47
Comm    | 0.030216   | 0.030216   | 0.030216   |   0.0 |  0.08
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.1391     | 0.1391     | 0.1391     |   0.0 |  0.35
Other   |            | 0.01401    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3124.00 ave        3124 max        3124 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:      119078.0 ave      119078 max      119078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119078
Ave neighs/atom = 59.539000
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 = 272.541643275077, Press = -11.3004333032977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3153.0284   -3153.0284   -3222.8831   -3222.8831    270.34484    270.34484      42831.3      42831.3   -291.40601   -291.40601 
   10000   -3150.9942   -3150.9942   -3222.2662   -3222.2662    275.82995    275.82995    42459.974    42459.974     791.4694     791.4694 
Loop time of 36.9516 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.338 ns/day, 10.264 hours/ns, 27.062 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.638     | 36.638     | 36.638     |   0.0 | 99.15
Neigh   | 0.16866    | 0.16866    | 0.16866    |   0.0 |  0.46
Comm    | 0.022901   | 0.022901   | 0.022901   |   0.0 |  0.06
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.11164    | 0.11164    | 0.11164    |   0.0 |  0.30
Other   |            | 0.009961   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3165.00 ave        3165 max        3165 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:      119356.0 ave      119356 max      119356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119356
Ave neighs/atom = 59.678000
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 = 272.487456032797, Press = -8.38509077570915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3150.9942   -3150.9942   -3222.2662   -3222.2662    275.82995    275.82995    42459.974    42459.974     791.4694     791.4694 
   11000   -3151.1513   -3151.1513    -3222.849    -3222.849    277.47745    277.47745    42772.138    42772.138   -136.07092   -136.07092 
Loop time of 38.7003 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.233 ns/day, 10.750 hours/ns, 25.840 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.369     | 38.369     | 38.369     |   0.0 | 99.15
Neigh   | 0.14666    | 0.14666    | 0.14666    |   0.0 |  0.38
Comm    | 0.062928   | 0.062928   | 0.062928   |   0.0 |  0.16
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.11117    | 0.11117    | 0.11117    |   0.0 |  0.29
Other   |            | 0.01       |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3154.00 ave        3154 max        3154 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:      119248.0 ave      119248 max      119248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119248
Ave neighs/atom = 59.624000
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 = 272.738816235, Press = 3.41864889556365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3151.1513   -3151.1513    -3222.849    -3222.849    277.47745    277.47745    42772.138    42772.138   -136.07092   -136.07092 
   12000   -3154.0178   -3154.0178   -3223.6474   -3223.6474    269.47371    269.47371    42765.674    42765.674   -272.13276   -272.13276 
Loop time of 40.0722 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.156 ns/day, 11.131 hours/ns, 24.955 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.756     | 39.756     | 39.756     |   0.0 | 99.21
Neigh   | 0.15183    | 0.15183    | 0.15183    |   0.0 |  0.38
Comm    | 0.042874   | 0.042874   | 0.042874   |   0.0 |  0.11
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.11066    | 0.11066    | 0.11066    |   0.0 |  0.28
Other   |            | 0.01069    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3155.00 ave        3155 max        3155 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:      119088.0 ave      119088 max      119088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119088
Ave neighs/atom = 59.544000
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 = 272.932854146697, Press = -4.25251681601627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3154.0178   -3154.0178   -3223.6474   -3223.6474    269.47371    269.47371    42765.674    42765.674   -272.13276   -272.13276 
   13000   -3152.8606   -3152.8606   -3224.0613   -3224.0613    275.55416    275.55416    42586.025    42586.025     309.1897     309.1897 
Loop time of 36.5794 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.362 ns/day, 10.161 hours/ns, 27.338 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.317     | 36.317     | 36.317     |   0.0 | 99.28
Neigh   | 0.10961    | 0.10961    | 0.10961    |   0.0 |  0.30
Comm    | 0.052784   | 0.052784   | 0.052784   |   0.0 |  0.14
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.090446   | 0.090446   | 0.090446   |   0.0 |  0.25
Other   |            | 0.009877   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3173.00 ave        3173 max        3173 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:      119278.0 ave      119278 max      119278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119278
Ave neighs/atom = 59.639000
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 = 272.818007632031, Press = -1.18028733791656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3152.8606   -3152.8606   -3224.0613   -3224.0613    275.55416    275.55416    42586.025    42586.025     309.1897     309.1897 
   14000   -3154.1156   -3154.1156   -3226.0878   -3226.0878    278.53972    278.53972    42702.073    42702.073   -122.23815   -122.23815 
Loop time of 36.4737 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.369 ns/day, 10.132 hours/ns, 27.417 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    | 36.143     | 36.143     | 36.143     |   0.0 | 99.09
Neigh   | 0.15719    | 0.15719    | 0.15719    |   0.0 |  0.43
Comm    | 0.042786   | 0.042786   | 0.042786   |   0.0 |  0.12
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.12109    | 0.12109    | 0.12109    |   0.0 |  0.33
Other   |            | 0.009817   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3167.00 ave        3167 max        3167 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:      119052.0 ave      119052 max      119052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119052
Ave neighs/atom = 59.526000
Neighbor list builds = 23
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 = 272.860401717492, Press = -2.14919620412617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3154.1156   -3154.1156   -3226.0878   -3226.0878    278.53972    278.53972    42702.073    42702.073   -122.23815   -122.23815 
   15000   -3153.8779   -3153.8779   -3222.3384   -3222.3384    264.94942    264.94942    42588.359    42588.359    349.10687    349.10687 
Loop time of 36.1241 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.392 ns/day, 10.034 hours/ns, 27.682 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.875     | 35.875     | 35.875     |   0.0 | 99.31
Neigh   | 0.12463    | 0.12463    | 0.12463    |   0.0 |  0.35
Comm    | 0.022881   | 0.022881   | 0.022881   |   0.0 |  0.06
Output  | 6.93e-05   | 6.93e-05   | 6.93e-05   |   0.0 |  0.00
Modify  | 0.09168    | 0.09168    | 0.09168    |   0.0 |  0.25
Other   |            | 0.009851   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3159.00 ave        3159 max        3159 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:      119198.0 ave      119198 max      119198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119198
Ave neighs/atom = 59.599000
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 = 272.735152283131, Press = -2.11822069874652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3153.8779   -3153.8779   -3222.3384   -3222.3384    264.94942    264.94942    42588.359    42588.359    349.10687    349.10687 
   16000   -3153.4886   -3153.4886    -3224.786    -3224.786    275.92852    275.92852    42756.908    42756.908   -205.67689   -205.67689 
Loop time of 35.6796 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.422 ns/day, 9.911 hours/ns, 28.027 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.375     | 35.375     | 35.375     |   0.0 | 99.15
Neigh   | 0.14163    | 0.14163    | 0.14163    |   0.0 |  0.40
Comm    | 0.022733   | 0.022733   | 0.022733   |   0.0 |  0.06
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.1302     | 0.1302     | 0.1302     |   0.0 |  0.36
Other   |            | 0.009742   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3123.00 ave        3123 max        3123 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:      119056.0 ave      119056 max      119056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119056
Ave neighs/atom = 59.528000
Neighbor list builds = 23
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 = 272.718521799559, Press = 0.675087613787211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3153.4886   -3153.4886    -3224.786    -3224.786    275.92852    275.92852    42756.908    42756.908   -205.67689   -205.67689 
   17000   -3151.7107   -3151.7107    -3222.368    -3222.368    273.45113    273.45113    42978.055    42978.055   -726.67183   -726.67183 
Loop time of 35.2722 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.450 ns/day, 9.798 hours/ns, 28.351 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    | 35.026     | 35.026     | 35.026     |   0.0 | 99.30
Neigh   | 0.10314    | 0.10314    | 0.10314    |   0.0 |  0.29
Comm    | 0.022639   | 0.022639   | 0.022639   |   0.0 |  0.06
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.11052    | 0.11052    | 0.11052    |   0.0 |  0.31
Other   |            | 0.009882   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3110.00 ave        3110 max        3110 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:      118880.0 ave      118880 max      118880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118880
Ave neighs/atom = 59.440000
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 = 272.659543413202, Press = -2.60186035880817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3151.7107   -3151.7107    -3222.368    -3222.368    273.45113    273.45113    42978.055    42978.055   -726.67183   -726.67183 
   18000   -3152.3517   -3152.3517   -3225.3157   -3225.3157    282.37825    282.37825    42577.259    42577.259    306.50712    306.50712 
Loop time of 37.5359 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.302 ns/day, 10.427 hours/ns, 26.641 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.226     | 37.226     | 37.226     |   0.0 | 99.17
Neigh   | 0.13449    | 0.13449    | 0.13449    |   0.0 |  0.36
Comm    | 0.053705   | 0.053705   | 0.053705   |   0.0 |  0.14
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.11137    | 0.11137    | 0.11137    |   0.0 |  0.30
Other   |            | 0.01016    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3147.00 ave        3147 max        3147 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:      119144.0 ave      119144 max      119144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119144
Ave neighs/atom = 59.572000
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 = 272.655517154049, Press = -2.27383528608186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3152.3517   -3152.3517   -3225.3157   -3225.3157    282.37825    282.37825    42577.259    42577.259    306.50712    306.50712 
   19000    -3153.272    -3153.272   -3222.1286   -3222.1286    266.48213    266.48213    42696.671    42696.671    76.390854    76.390854 
Loop time of 37.8449 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.283 ns/day, 10.512 hours/ns, 26.424 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.506     | 37.506     | 37.506     |   0.0 | 99.11
Neigh   | 0.17454    | 0.17454    | 0.17454    |   0.0 |  0.46
Comm    | 0.022898   | 0.022898   | 0.022898   |   0.0 |  0.06
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.13124    | 0.13124    | 0.13124    |   0.0 |  0.35
Other   |            | 0.009837   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3131.00 ave        3131 max        3131 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:      119088.0 ave      119088 max      119088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119088
Ave neighs/atom = 59.544000
Neighbor list builds = 23
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 = 272.826096401288, Press = -0.929733767877389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -3153.272    -3153.272   -3222.1286   -3222.1286    266.48213    266.48213    42696.671    42696.671    76.390854    76.390854 
   20000   -3153.6573   -3153.6573   -3224.8836   -3224.8836    275.65319    275.65319     42802.89     42802.89   -354.79238   -354.79238 
Loop time of 35.1859 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.456 ns/day, 9.774 hours/ns, 28.420 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.844     | 34.844     | 34.844     |   0.0 | 99.03
Neigh   | 0.15793    | 0.15793    | 0.15793    |   0.0 |  0.45
Comm    | 0.022786   | 0.022786   | 0.022786   |   0.0 |  0.06
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.1308     | 0.1308     | 0.1308     |   0.0 |  0.37
Other   |            | 0.02992    |            |       |  0.09

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3127.00 ave        3127 max        3127 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:      118968.0 ave      118968 max      118968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118968
Ave neighs/atom = 59.484000
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 = 272.943998804095, Press = -1.64871618065812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -3153.6573   -3153.6573   -3224.8836   -3224.8836    275.65319    275.65319     42802.89     42802.89   -354.79238   -354.79238 
   21000   -3153.0733   -3153.0733   -3222.7073   -3222.7073    269.49065    269.49065    42621.191    42621.191    245.26087    245.26087 
Loop time of 33.3844 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.588 ns/day, 9.273 hours/ns, 29.954 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.085     | 33.085     | 33.085     |   0.0 | 99.10
Neigh   | 0.15484    | 0.15484    | 0.15484    |   0.0 |  0.46
Comm    | 0.023181   | 0.023181   | 0.023181   |   0.0 |  0.07
Output  | 5.98e-05   | 5.98e-05   | 5.98e-05   |   0.0 |  0.00
Modify  | 0.11094    | 0.11094    | 0.11094    |   0.0 |  0.33
Other   |            | 0.009945   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3151.00 ave        3151 max        3151 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:      119162.0 ave      119162 max      119162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119162
Ave neighs/atom = 59.581000
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 = 273.087813684412, Press = -4.70861207419401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3153.0733   -3153.0733   -3222.7073   -3222.7073    269.49065    269.49065    42621.191    42621.191    245.26087    245.26087 
   22000   -3154.0751   -3154.0751   -3223.4234   -3223.4234    268.38497    268.38497    42546.536    42546.536    365.85914    365.85914 
Loop time of 36.62 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.359 ns/day, 10.172 hours/ns, 27.307 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.262     | 36.262     | 36.262     |   0.0 | 99.02
Neigh   | 0.11509    | 0.11509    | 0.11509    |   0.0 |  0.31
Comm    | 0.062999   | 0.062999   | 0.062999   |   0.0 |  0.17
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.17025    | 0.17025    | 0.17025    |   0.0 |  0.46
Other   |            | 0.00998    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3146.00 ave        3146 max        3146 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:      119310.0 ave      119310 max      119310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119310
Ave neighs/atom = 59.655000
Neighbor list builds = 23
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
42694.4761599813

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0