# 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 = 0.000 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_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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -3208.5132   -3208.5132   -3294.5961   -3294.5961       333.15       333.15    41144.143    41144.143    2234.7503    2234.7503 
    1000   -3115.9749   -3115.9749   -3202.5171   -3202.5171    334.92743    334.92743    43109.453    43109.453    275.24304    275.24304 
Loop time of 37.3115 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.316 ns/day, 10.364 hours/ns, 26.801 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    | 37.03      | 37.03      | 37.03      |   0.0 | 99.25
Neigh   | 0.14046    | 0.14046    | 0.14046    |   0.0 |  0.38
Comm    | 0.024761   | 0.024761   | 0.024761   |   0.0 |  0.07
Output  | 5.39e-05   | 5.39e-05   | 5.39e-05   |   0.0 |  0.00
Modify  | 0.10628    | 0.10628    | 0.10628    |   0.0 |  0.28
Other   |            | 0.01014    |            |       |  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:      119194.0 ave      119194 max      119194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119194
Ave neighs/atom = 59.597000
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 
    1000   -3115.9749   -3115.9749   -3202.5171   -3202.5171    334.92743    334.92743    43109.453    43109.453    275.24304    275.24304 
    2000    -3123.397    -3123.397   -3210.3628   -3210.3628    336.56668    336.56668    43072.701    43072.701    39.274145    39.274145 
Loop time of 39.035 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.213 ns/day, 10.843 hours/ns, 25.618 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.682     | 38.682     | 38.682     |   0.0 | 99.10
Neigh   | 0.19309    | 0.19309    | 0.19309    |   0.0 |  0.49
Comm    | 0.024568   | 0.024568   | 0.024568   |   0.0 |  0.06
Output  | 3.95e-05   | 3.95e-05   | 3.95e-05   |   0.0 |  0.00
Modify  | 0.10544    | 0.10544    | 0.10544    |   0.0 |  0.27
Other   |            | 0.02978    |            |       |  0.08

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:      119076.0 ave      119076 max      119076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119076
Ave neighs/atom = 59.538000
Neighbor list builds = 25
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    -3123.397    -3123.397   -3210.3628   -3210.3628    336.56668    336.56668    43072.701    43072.701    39.274145    39.274145 
    3000    -3117.827    -3117.827    -3203.507    -3203.507    331.59032    331.59032    43302.535    43302.535   -281.77726   -281.77726 
Loop time of 36.2743 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.382 ns/day, 10.076 hours/ns, 27.568 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    | 35.915     | 35.915     | 35.915     |   0.0 | 99.01
Neigh   | 0.15575    | 0.15575    | 0.15575    |   0.0 |  0.43
Comm    | 0.023002   | 0.023002   | 0.023002   |   0.0 |  0.06
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.17074    | 0.17074    | 0.17074    |   0.0 |  0.47
Other   |            | 0.009811   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3143.00 ave        3143 max        3143 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:      118876.0 ave      118876 max      118876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118876
Ave neighs/atom = 59.438000
Neighbor list builds = 24
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    -3117.827    -3117.827    -3203.507    -3203.507    331.59032    331.59032    43302.535    43302.535   -281.77726   -281.77726 
    4000   -3122.9982   -3122.9982   -3207.7804   -3207.7804    328.11597    328.11597    43102.119    43102.119    6.1333407    6.1333407 
Loop time of 40.3481 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.141 ns/day, 11.208 hours/ns, 24.784 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.063     | 40.063     | 40.063     |   0.0 | 99.29
Neigh   | 0.14059    | 0.14059    | 0.14059    |   0.0 |  0.35
Comm    | 0.023226   | 0.023226   | 0.023226   |   0.0 |  0.06
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.11137    | 0.11137    | 0.11137    |   0.0 |  0.28
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:        3114.00 ave        3114 max        3114 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:      119170.0 ave      119170 max      119170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119170
Ave neighs/atom = 59.585000
Neighbor list builds = 24
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   -3122.9982   -3122.9982   -3207.7804   -3207.7804    328.11597    328.11597    43102.119    43102.119    6.1333407    6.1333407 
    5000   -3117.2681   -3117.2681   -3203.8814   -3203.8814     335.2023     335.2023    43255.981    43255.981   -179.71235   -179.71235 
Loop time of 39.9322 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.164 ns/day, 11.092 hours/ns, 25.042 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.603     | 39.603     | 39.603     |   0.0 | 99.18
Neigh   | 0.18829    | 0.18829    | 0.18829    |   0.0 |  0.47
Comm    | 0.023904   | 0.023904   | 0.023904   |   0.0 |  0.06
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.10674    | 0.10674    | 0.10674    |   0.0 |  0.27
Other   |            | 0.009915   |            |       |  0.02

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:      118956.0 ave      118956 max      118956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118956
Ave neighs/atom = 59.478000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.397389087645, Press = -134.378297203968
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   -3117.2681   -3117.2681   -3203.8814   -3203.8814     335.2023     335.2023    43255.981    43255.981   -179.71235   -179.71235 
    6000   -3118.5143   -3118.5143   -3204.6891   -3204.6891    333.50532    333.50532    43204.597    43204.597   -51.797986   -51.797986 
Loop time of 38.3462 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.253 ns/day, 10.652 hours/ns, 26.078 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.946     | 37.946     | 37.946     |   0.0 | 98.96
Neigh   | 0.23009    | 0.23009    | 0.23009    |   0.0 |  0.60
Comm    | 0.043292   | 0.043292   | 0.043292   |   0.0 |  0.11
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.11689    | 0.11689    | 0.11689    |   0.0 |  0.30
Other   |            | 0.009787   |            |       |  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:      118952.0 ave      118952 max      118952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118952
Ave neighs/atom = 59.476000
Neighbor list builds = 24
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 = 336.474882427289, Press = -20.8389481490568
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   -3118.5143   -3118.5143   -3204.6891   -3204.6891    333.50532    333.50532    43204.597    43204.597   -51.797986   -51.797986 
    7000   -3120.7661   -3120.7661   -3204.5134   -3204.5134    324.11073    324.11073    43176.784    43176.784   -73.862894   -73.862894 
Loop time of 40.3083 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.143 ns/day, 11.197 hours/ns, 24.809 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.971     | 39.971     | 39.971     |   0.0 | 99.16
Neigh   | 0.16155    | 0.16155    | 0.16155    |   0.0 |  0.40
Comm    | 0.043465   | 0.043465   | 0.043465   |   0.0 |  0.11
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.092642   | 0.092642   | 0.092642   |   0.0 |  0.23
Other   |            | 0.03993    |            |       |  0.10

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:      119044.0 ave      119044 max      119044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119044
Ave neighs/atom = 59.522000
Neighbor list builds = 24
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 = 334.885885344412, Press = 6.65491048255977
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   -3120.7661   -3120.7661   -3204.5134   -3204.5134    324.11073    324.11073    43176.784    43176.784   -73.862894   -73.862894 
    8000   -3120.3842   -3120.3842   -3206.1879   -3206.1879    332.06906    332.06906    43211.786    43211.786   -249.77316   -249.77316 
Loop time of 39.0733 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.211 ns/day, 10.854 hours/ns, 25.593 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.695     | 38.695     | 38.695     |   0.0 | 99.03
Neigh   | 0.2326     | 0.2326     | 0.2326     |   0.0 |  0.60
Comm    | 0.023565   | 0.023565   | 0.023565   |   0.0 |  0.06
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.11208    | 0.11208    | 0.11208    |   0.0 |  0.29
Other   |            | 0.009758   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3137.00 ave        3137 max        3137 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:      118996.0 ave      118996 max      118996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118996
Ave neighs/atom = 59.498000
Neighbor list builds = 25
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 = 335.094997483121, Press = -9.28957689343213
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   -3120.3842   -3120.3842   -3206.1879   -3206.1879    332.06906    332.06906    43211.786    43211.786   -249.77316   -249.77316 
    9000   -3122.6044   -3122.6044   -3207.4141   -3207.4141      328.222      328.222    43356.825    43356.825   -700.42009   -700.42009 
Loop time of 42.7899 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.019 ns/day, 11.886 hours/ns, 23.370 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.444     | 42.444     | 42.444     |   0.0 | 99.19
Neigh   | 0.17261    | 0.17261    | 0.17261    |   0.0 |  0.40
Comm    | 0.025601   | 0.025601   | 0.025601   |   0.0 |  0.06
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.13736    | 0.13736    | 0.13736    |   0.0 |  0.32
Other   |            | 0.01054    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3122.00 ave        3122 max        3122 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:      118922.0 ave      118922 max      118922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118922
Ave neighs/atom = 59.461000
Neighbor list builds = 25
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 = 334.769965951281, Press = -8.16773531358558
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   -3122.6044   -3122.6044   -3207.4141   -3207.4141      328.222      328.222    43356.825    43356.825   -700.42009   -700.42009 
   10000    -3119.069    -3119.069   -3203.5125   -3203.5125    326.80501    326.80501    43383.627    43383.627    -556.6134    -556.6134 
Loop time of 39.911 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.165 ns/day, 11.086 hours/ns, 25.056 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.553     | 39.553     | 39.553     |   0.0 | 99.10
Neigh   | 0.19555    | 0.19555    | 0.19555    |   0.0 |  0.49
Comm    | 0.023284   | 0.023284   | 0.023284   |   0.0 |  0.06
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.12878    | 0.12878    | 0.12878    |   0.0 |  0.32
Other   |            | 0.00989    |            |       |  0.02

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:      118886.0 ave      118886 max      118886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118886
Ave neighs/atom = 59.443000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.810985130183, Press = -7.78834858218778
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    -3119.069    -3119.069   -3203.5125   -3203.5125    326.80501    326.80501    43383.627    43383.627    -556.6134    -556.6134 
   11000   -3119.5912   -3119.5912   -3204.4824   -3204.4824    328.53787    328.53787     43156.62     43156.62   -26.410191   -26.410191 
Loop time of 39.4517 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.190 ns/day, 10.959 hours/ns, 25.347 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.099     | 39.099     | 39.099     |   0.0 | 99.11
Neigh   | 0.18854    | 0.18854    | 0.18854    |   0.0 |  0.48
Comm    | 0.023324   | 0.023324   | 0.023324   |   0.0 |  0.06
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.1308     | 0.1308     | 0.1308     |   0.0 |  0.33
Other   |            | 0.009981   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3161.00 ave        3161 max        3161 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 = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.837060038729, Press = -5.91218866329051
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   -3119.5912   -3119.5912   -3204.4824   -3204.4824    328.53787    328.53787     43156.62     43156.62   -26.410191   -26.410191 
   12000   -3119.1151   -3119.1151   -3205.7575   -3205.7575    335.31509    335.31509    43230.848    43230.848   -233.20438   -233.20438 
Loop time of 39.373 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.194 ns/day, 10.937 hours/ns, 25.398 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    | 39.06      | 39.06      | 39.06      |   0.0 | 99.20
Neigh   | 0.14756    | 0.14756    | 0.14756    |   0.0 |  0.37
Comm    | 0.023193   | 0.023193   | 0.023193   |   0.0 |  0.06
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.13279    | 0.13279    | 0.13279    |   0.0 |  0.34
Other   |            | 0.009717   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3137.00 ave        3137 max        3137 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:      118920.0 ave      118920 max      118920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118920
Ave neighs/atom = 59.460000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.776483708697, Press = -8.88339529675812
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   -3119.1151   -3119.1151   -3205.7575   -3205.7575    335.31509    335.31509    43230.848    43230.848   -233.20438   -233.20438 
   13000    -3121.975    -3121.975   -3205.6175   -3205.6175    323.70513    323.70513    43078.414    43078.414    222.29059    222.29059 
Loop time of 38.8659 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.223 ns/day, 10.796 hours/ns, 25.729 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.595     | 38.595     | 38.595     |   0.0 | 99.30
Neigh   | 0.14751    | 0.14751    | 0.14751    |   0.0 |  0.38
Comm    | 0.023296   | 0.023296   | 0.023296   |   0.0 |  0.06
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.090135   | 0.090135   | 0.090135   |   0.0 |  0.23
Other   |            | 0.00962    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3149.00 ave        3149 max        3149 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:      119232.0 ave      119232 max      119232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119232
Ave neighs/atom = 59.616000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.284250784251, Press = -3.86308696829873
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    -3121.975    -3121.975   -3205.6175   -3205.6175    323.70513    323.70513    43078.414    43078.414    222.29059    222.29059 
   14000   -3115.6617   -3115.6617   -3206.7026   -3206.7026     352.3377     352.3377    43079.377    43079.377    250.78225    250.78225 
Loop time of 33.6153 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.570 ns/day, 9.338 hours/ns, 29.748 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    | 33.344     | 33.344     | 33.344     |   0.0 | 99.19
Neigh   | 0.12536    | 0.12536    | 0.12536    |   0.0 |  0.37
Comm    | 0.043482   | 0.043482   | 0.043482   |   0.0 |  0.13
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.092129   | 0.092129   | 0.092129   |   0.0 |  0.27
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:        3185.00 ave        3185 max        3185 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:      119206.0 ave      119206 max      119206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119206
Ave neighs/atom = 59.603000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.281317408382, Press = -1.58888409739183
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   -3115.6617   -3115.6617   -3206.7026   -3206.7026     352.3377     352.3377    43079.377    43079.377    250.78225    250.78225 
   15000   -3118.7527   -3118.7527   -3205.8807   -3205.8807    337.19455    337.19455    43021.601    43021.601    400.31001    400.31001 
Loop time of 36.8658 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.344 ns/day, 10.241 hours/ns, 27.125 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    | 36.481     | 36.481     | 36.481     |   0.0 | 98.96
Neigh   | 0.18653    | 0.18653    | 0.18653    |   0.0 |  0.51
Comm    | 0.023552   | 0.023552   | 0.023552   |   0.0 |  0.06
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.16522    | 0.16522    | 0.16522    |   0.0 |  0.45
Other   |            | 0.009826   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3145.00 ave        3145 max        3145 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:      119326.0 ave      119326 max      119326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119326
Ave neighs/atom = 59.663000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.383434065543, Press = 2.45265530633279
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   -3118.7527   -3118.7527   -3205.8807   -3205.8807    337.19455    337.19455    43021.601    43021.601    400.31001    400.31001 
   16000   -3120.9102   -3120.9102   -3205.8669   -3205.8669    328.79091    328.79091    43150.939    43150.939   -110.39902   -110.39902 
Loop time of 36.0628 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.396 ns/day, 10.017 hours/ns, 27.729 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.769     | 35.769     | 35.769     |   0.0 | 99.18
Neigh   | 0.15012    | 0.15012    | 0.15012    |   0.0 |  0.42
Comm    | 0.023507   | 0.023507   | 0.023507   |   0.0 |  0.07
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.11073    | 0.11073    | 0.11073    |   0.0 |  0.31
Other   |            | 0.009731   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3178.00 ave        3178 max        3178 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:      119072.0 ave      119072 max      119072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119072
Ave neighs/atom = 59.536000
Neighbor list builds = 26
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.433317572042, Press = 1.60837494271338
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   -3120.9102   -3120.9102   -3205.8669   -3205.8669    328.79091    328.79091    43150.939    43150.939   -110.39902   -110.39902 
   17000   -3121.1557   -3121.1557   -3205.8765   -3205.8765    327.87793    327.87793    43304.646    43304.646   -441.60776   -441.60776 
Loop time of 34.6218 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.496 ns/day, 9.617 hours/ns, 28.884 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.29      | 34.29      | 34.29      |   0.0 | 99.04
Neigh   | 0.12131    | 0.12131    | 0.12131    |   0.0 |  0.35
Comm    | 0.043088   | 0.043088   | 0.043088   |   0.0 |  0.12
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.15722    | 0.15722    | 0.15722    |   0.0 |  0.45
Other   |            | 0.009779   |            |       |  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:      118860.0 ave      118860 max      118860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118860
Ave neighs/atom = 59.430000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.394778449384, Press = 0.576560419475192
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   -3121.1557   -3121.1557   -3205.8765   -3205.8765    327.87793    327.87793    43304.646    43304.646   -441.60776   -441.60776 
   18000   -3116.7365   -3116.7365   -3201.5936   -3201.5936    328.40559    328.40559    43374.796    43374.796   -443.95266   -443.95266 
Loop time of 36.5429 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.364 ns/day, 10.151 hours/ns, 27.365 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.232     | 36.232     | 36.232     |   0.0 | 99.15
Neigh   | 0.12533    | 0.12533    | 0.12533    |   0.0 |  0.34
Comm    | 0.023424   | 0.023424   | 0.023424   |   0.0 |  0.06
Output  | 2.68e-05   | 2.68e-05   | 2.68e-05   |   0.0 |  0.00
Modify  | 0.15192    | 0.15192    | 0.15192    |   0.0 |  0.42
Other   |            | 0.01005    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3135.00 ave        3135 max        3135 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:      118864.0 ave      118864 max      118864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118864
Ave neighs/atom = 59.432000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.292898074355, Press = -1.82320406520073
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   -3116.7365   -3116.7365   -3201.5936   -3201.5936    328.40559    328.40559    43374.796    43374.796   -443.95266   -443.95266 
   19000   -3121.3665   -3121.3665   -3207.3374   -3207.3374    332.71633    332.71633    43265.065    43265.065   -434.74668   -434.74668 
Loop time of 36.7721 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.350 ns/day, 10.214 hours/ns, 27.195 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.377     | 36.377     | 36.377     |   0.0 | 98.93
Neigh   | 0.16924    | 0.16924    | 0.16924    |   0.0 |  0.46
Comm    | 0.043133   | 0.043133   | 0.043133   |   0.0 |  0.12
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.17246    | 0.17246    | 0.17246    |   0.0 |  0.47
Other   |            | 0.009911   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3125.00 ave        3125 max        3125 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 = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.432796828542, Press = -3.46120235555723
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   -3121.3665   -3121.3665   -3207.3374   -3207.3374    332.71633    332.71633    43265.065    43265.065   -434.74668   -434.74668 
   20000   -3122.1667   -3122.1667   -3208.1216   -3208.1216     332.6541     332.6541    43153.903    43153.903   -127.20273   -127.20273 
Loop time of 36.5866 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.362 ns/day, 10.163 hours/ns, 27.332 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    | 36.194     | 36.194     | 36.194     |   0.0 | 98.93
Neigh   | 0.18196    | 0.18196    | 0.18196    |   0.0 |  0.50
Comm    | 0.043356   | 0.043356   | 0.043356   |   0.0 |  0.12
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.15728    | 0.15728    | 0.15728    |   0.0 |  0.43
Other   |            | 0.009787   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3156.00 ave        3156 max        3156 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:      118900.0 ave      118900 max      118900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118900
Ave neighs/atom = 59.450000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.233497757572, Press = -2.143116675828
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   -3122.1667   -3122.1667   -3208.1216   -3208.1216     332.6541     332.6541    43153.903    43153.903   -127.20273   -127.20273 
   21000   -3120.6563   -3120.6563   -3206.0547   -3206.0547    330.50056    330.50056    43101.368    43101.368    89.501431    89.501431 
Loop time of 37.7125 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.291 ns/day, 10.476 hours/ns, 26.516 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    | 37.403     | 37.403     | 37.403     |   0.0 | 99.18
Neigh   | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.33
Comm    | 0.043321   | 0.043321   | 0.043321   |   0.0 |  0.11
Output  | 6.15e-05   | 6.15e-05   | 6.15e-05   |   0.0 |  0.00
Modify  | 0.13146    | 0.13146    | 0.13146    |   0.0 |  0.35
Other   |            | 0.009743   |            |       |  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:      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 = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.314069536239, Press = -5.57469417738637
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   -3120.6563   -3120.6563   -3206.0547   -3206.0547    330.50056    330.50056    43101.368    43101.368    89.501431    89.501431 
   22000   -3118.2116   -3118.2116   -3205.0506   -3205.0506    336.07588    336.07588     43106.92     43106.92    185.10772    185.10772 
Loop time of 35.0233 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.467 ns/day, 9.729 hours/ns, 28.552 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.754     | 34.754     | 34.754     |   0.0 | 99.23
Neigh   | 0.12568    | 0.12568    | 0.12568    |   0.0 |  0.36
Comm    | 0.023087   | 0.023087   | 0.023087   |   0.0 |  0.07
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.11128    | 0.11128    | 0.11128    |   0.0 |  0.32
Other   |            | 0.009732   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3101.00 ave        3101 max        3101 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:      118918.0 ave      118918 max      118918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118918
Ave neighs/atom = 59.459000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.25327053528, Press = -3.446621711301
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 
   22000   -3118.2116   -3118.2116   -3205.0506   -3205.0506    336.07588    336.07588     43106.92     43106.92    185.10772    185.10772 
   23000   -3119.9626   -3119.9626   -3206.9538   -3206.9538    336.66521    336.66521    43003.048    43003.048     364.0211     364.0211 
Loop time of 31.1596 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.773 ns/day, 8.655 hours/ns, 32.093 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.914     | 30.914     | 30.914     |   0.0 | 99.21
Neigh   | 0.12041    | 0.12041    | 0.12041    |   0.0 |  0.39
Comm    | 0.023438   | 0.023438   | 0.023438   |   0.0 |  0.08
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.091544   | 0.091544   | 0.091544   |   0.0 |  0.29
Other   |            | 0.00983    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3148.00 ave        3148 max        3148 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:      119146.0 ave      119146 max      119146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119146
Ave neighs/atom = 59.573000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.312520968644, Press = -1.39938030943196
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 
   23000   -3119.9626   -3119.9626   -3206.9538   -3206.9538    336.66521    336.66521    43003.048    43003.048     364.0211     364.0211 
   24000   -3117.7827   -3117.7827   -3204.7979   -3204.7979    336.75766    336.75766    43167.471    43167.471    5.8238309    5.8238309 
Loop time of 32.6574 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.646 ns/day, 9.072 hours/ns, 30.621 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.391     | 32.391     | 32.391     |   0.0 | 99.18
Neigh   | 0.12295    | 0.12295    | 0.12295    |   0.0 |  0.38
Comm    | 0.022835   | 0.022835   | 0.022835   |   0.0 |  0.07
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.1114     | 0.1114     | 0.1114     |   0.0 |  0.34
Other   |            | 0.009632   |            |       |  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:      118930.0 ave      118930 max      118930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118930
Ave neighs/atom = 59.465000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.446712511607, Press = -2.20933726468854
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 
   24000   -3117.7827   -3117.7827   -3204.7979   -3204.7979    336.75766    336.75766    43167.471    43167.471    5.8238309    5.8238309 
   25000   -3124.1075   -3124.1075   -3209.0876   -3209.0876    328.88153    328.88153    42984.781    42984.781    183.02252    183.02252 
Loop time of 34.7805 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.484 ns/day, 9.661 hours/ns, 28.752 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.415     | 34.415     | 34.415     |   0.0 | 98.95
Neigh   | 0.22154    | 0.22154    | 0.22154    |   0.0 |  0.64
Comm    | 0.042948   | 0.042948   | 0.042948   |   0.0 |  0.12
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.091795   | 0.091795   | 0.091795   |   0.0 |  0.26
Other   |            | 0.009669   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3145.00 ave        3145 max        3145 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:      118952.0 ave      118952 max      118952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118952
Ave neighs/atom = 59.476000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.35307316959, Press = -2.73072767883201
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 
   25000   -3124.1075   -3124.1075   -3209.0876   -3209.0876    328.88153    328.88153    42984.781    42984.781    183.02252    183.02252 
   26000   -3117.3372   -3117.3372   -3204.4447   -3204.4447    337.11505    337.11505    43248.517    43248.517   -156.96469   -156.96469 
Loop time of 32.161 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.686 ns/day, 8.934 hours/ns, 31.094 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.918     | 31.918     | 31.918     |   0.0 | 99.24
Neigh   | 0.11879    | 0.11879    | 0.11879    |   0.0 |  0.37
Comm    | 0.023236   | 0.023236   | 0.023236   |   0.0 |  0.07
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.091235   | 0.091235   | 0.091235   |   0.0 |  0.28
Other   |            | 0.009852   |            |       |  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:      118878.0 ave      118878 max      118878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118878
Ave neighs/atom = 59.439000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.297691423342, Press = -2.30285051458667
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 
   26000   -3117.3372   -3117.3372   -3204.4447   -3204.4447    337.11505    337.11505    43248.517    43248.517   -156.96469   -156.96469 
   27000   -3119.8585   -3119.8585     -3206.28     -3206.28    334.46013    334.46013    43072.418    43072.418    158.48953    158.48953 
Loop time of 29.5468 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.924 ns/day, 8.207 hours/ns, 33.845 timesteps/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.284     | 29.284     | 29.284     |   0.0 | 99.11
Neigh   | 0.14001    | 0.14001    | 0.14001    |   0.0 |  0.47
Comm    | 0.023331   | 0.023331   | 0.023331   |   0.0 |  0.08
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.090179   | 0.090179   | 0.090179   |   0.0 |  0.31
Other   |            | 0.009699   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3163.00 ave        3163 max        3163 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:      119034.0 ave      119034 max      119034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119034
Ave neighs/atom = 59.517000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.426488482272, Press = -2.72737188942172
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 
   27000   -3119.8585   -3119.8585     -3206.28     -3206.28    334.46013    334.46013    43072.418    43072.418    158.48953    158.48953 
   28000   -3116.4399   -3116.4399   -3204.8486   -3204.8486     342.1507     342.1507    43118.688    43118.688    177.69321    177.69321 
Loop time of 31.2285 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.767 ns/day, 8.675 hours/ns, 32.022 timesteps/s
90.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.942     | 30.942     | 30.942     |   0.0 | 99.08
Neigh   | 0.16393    | 0.16393    | 0.16393    |   0.0 |  0.52
Comm    | 0.022872   | 0.022872   | 0.022872   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.090452   | 0.090452   | 0.090452   |   0.0 |  0.29
Other   |            | 0.009627   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3139.00 ave        3139 max        3139 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:      119048.0 ave      119048 max      119048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119048
Ave neighs/atom = 59.524000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.390020652555, Press = -0.899189634543103
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 
   28000   -3116.4399   -3116.4399   -3204.8486   -3204.8486     342.1507     342.1507    43118.688    43118.688    177.69321    177.69321 
   29000    -3124.267    -3124.267   -3206.4753   -3206.4753    318.15461    318.15461    42679.519    42679.519    1144.6566    1144.6566 
Loop time of 30.8591 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.800 ns/day, 8.572 hours/ns, 32.405 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.619     | 30.619     | 30.619     |   0.0 | 99.22
Neigh   | 0.11766    | 0.11766    | 0.11766    |   0.0 |  0.38
Comm    | 0.023006   | 0.023006   | 0.023006   |   0.0 |  0.07
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.089864   | 0.089864   | 0.089864   |   0.0 |  0.29
Other   |            | 0.009819   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3138.00 ave        3138 max        3138 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:      119446.0 ave      119446 max      119446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119446
Ave neighs/atom = 59.723000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.401614411616, Press = -0.652457838585538
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 
   29000    -3124.267    -3124.267   -3206.4753   -3206.4753    318.15461    318.15461    42679.519    42679.519    1144.6566    1144.6566 
   30000    -3118.613    -3118.613   -3205.8131   -3205.8131    337.47364    337.47364    42989.722    42989.722    457.72684    457.72684 
Loop time of 29.2842 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.950 ns/day, 8.134 hours/ns, 34.148 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.03      | 29.03      | 29.03      |   0.0 | 99.13
Neigh   | 0.12222    | 0.12222    | 0.12222    |   0.0 |  0.42
Comm    | 0.022886   | 0.022886   | 0.022886   |   0.0 |  0.08
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.099248   | 0.099248   | 0.099248   |   0.0 |  0.34
Other   |            | 0.009824   |            |       |  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:      119222.0 ave      119222 max      119222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119222
Ave neighs/atom = 59.611000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.348609998202, Press = -0.21347254825074
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 
   30000    -3118.613    -3118.613   -3205.8131   -3205.8131    337.47364    337.47364    42989.722    42989.722    457.72684    457.72684 
   31000   -3119.5836   -3119.5836   -3205.0763   -3205.0763    330.86557    330.86557    43093.515    43093.515    174.71428    174.71428 
Loop time of 29.5428 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.925 ns/day, 8.206 hours/ns, 33.849 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.276     | 29.276     | 29.276     |   0.0 | 99.10
Neigh   | 0.14248    | 0.14248    | 0.14248    |   0.0 |  0.48
Comm    | 0.024304   | 0.024304   | 0.024304   |   0.0 |  0.08
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.090715   | 0.090715   | 0.090715   |   0.0 |  0.31
Other   |            | 0.009792   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3176.00 ave        3176 max        3176 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 = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.286499146564, Press = 0.560857955306321
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 
   31000   -3119.5836   -3119.5836   -3205.0763   -3205.0763    330.86557    330.86557    43093.515    43093.515    174.71428    174.71428 
   32000   -3115.6266   -3115.6266   -3203.7946   -3203.7946    341.21949    341.21949    43257.502    43257.502   -127.69049   -127.69049 
Loop time of 29.5444 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.924 ns/day, 8.207 hours/ns, 33.847 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.259     | 29.259     | 29.259     |   0.0 | 99.04
Neigh   | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.41
Comm    | 0.022915   | 0.022915   | 0.022915   |   0.0 |  0.08
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.13025    | 0.13025    | 0.13025    |   0.0 |  0.44
Other   |            | 0.009835   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3177.00 ave        3177 max        3177 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:      119000.0 ave      119000 max      119000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119000
Ave neighs/atom = 59.500000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.304272191058, Press = 0.714360663570371
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 
   32000   -3115.6266   -3115.6266   -3203.7946   -3203.7946    341.21949    341.21949    43257.502    43257.502   -127.69049   -127.69049 
   33000   -3120.6142   -3120.6142   -3206.7676   -3206.7676    333.42267    333.42267     43102.42     43102.42    94.466359    94.466359 
Loop time of 30.67 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.817 ns/day, 8.519 hours/ns, 32.605 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.372     | 30.372     | 30.372     |   0.0 | 99.03
Neigh   | 0.15303    | 0.15303    | 0.15303    |   0.0 |  0.50
Comm    | 0.023218   | 0.023218   | 0.023218   |   0.0 |  0.08
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.11123    | 0.11123    | 0.11123    |   0.0 |  0.36
Other   |            | 0.01003    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3172.00 ave        3172 max        3172 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:      119270.0 ave      119270 max      119270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119270
Ave neighs/atom = 59.635000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.369715662537, Press = 0.29084617812692
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 
   33000   -3120.6142   -3120.6142   -3206.7676   -3206.7676    333.42267    333.42267     43102.42     43102.42    94.466359    94.466359 
   34000   -3120.7791   -3120.7791   -3206.1514   -3206.1514    330.39953    330.39953    43141.036    43141.036    74.898017    74.898017 
Loop time of 30.4653 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.836 ns/day, 8.463 hours/ns, 32.824 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    | 30.219     | 30.219     | 30.219     |   0.0 | 99.19
Neigh   | 0.12291    | 0.12291    | 0.12291    |   0.0 |  0.40
Comm    | 0.023018   | 0.023018   | 0.023018   |   0.0 |  0.08
Output  | 3.31e-05   | 3.31e-05   | 3.31e-05   |   0.0 |  0.00
Modify  | 0.090524   | 0.090524   | 0.090524   |   0.0 |  0.30
Other   |            | 0.009551   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3141.00 ave        3141 max        3141 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:      119054.0 ave      119054 max      119054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119054
Ave neighs/atom = 59.527000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.371160807152, Press = -1.01904261028858
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 
   34000   -3120.7791   -3120.7791   -3206.1514   -3206.1514    330.39953    330.39953    43141.036    43141.036    74.898017    74.898017 
   35000   -3120.0944   -3120.0944    -3205.819    -3205.819    331.76305    331.76305    43178.046    43178.046   -40.645514   -40.645514 
Loop time of 30.5449 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.829 ns/day, 8.485 hours/ns, 32.739 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    | 30.285     | 30.285     | 30.285     |   0.0 | 99.15
Neigh   | 0.11632    | 0.11632    | 0.11632    |   0.0 |  0.38
Comm    | 0.043148   | 0.043148   | 0.043148   |   0.0 |  0.14
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.090478   | 0.090478   | 0.090478   |   0.0 |  0.30
Other   |            | 0.009751   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3138.00 ave        3138 max        3138 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:      118950.0 ave      118950 max      118950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118950
Ave neighs/atom = 59.475000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43148.7206892775

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0