# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 5.177976079285145*${_u_distance}
variable latticeconst_converted equal 5.177976079285145*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17797607928514
Lattice spacing in x,y,z = 5.17798 5.17798 5.17798
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.7798 51.7798 51.7798)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000797987 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 138828.975696945    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138828.975696945*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138828.975696945 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.59552
  ghost atom cutoff = 5.59552
  binsize = 2.79776, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.59552
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -28449.271   -28449.271   -28711.016   -28711.016       253.15       253.15    138828.98    138828.98    2013.8041    2013.8041 
    1000   -28165.793   -28165.793   -28428.921   -28428.921    254.48775    254.48775    139324.41    139324.41    856.98416    856.98416 
Loop time of 67.3121 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.284 ns/day, 18.698 hours/ns, 14.856 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.584     | 66.584     | 66.584     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095554   | 0.095554   | 0.095554   |   0.0 |  0.14
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.55425    | 0.55425    | 0.55425    |   0.0 |  0.82
Other   |            | 0.0781     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -28165.793   -28165.793   -28428.921   -28428.921    254.48775    254.48775    139324.41    139324.41    856.98416    856.98416 
    2000   -28192.559   -28192.559   -28455.842   -28455.842    254.63763    254.63763    139334.17    139334.17    588.55087    588.55087 
Loop time of 67.7406 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.275 ns/day, 18.817 hours/ns, 14.762 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.997     | 66.997     | 66.997     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19479    | 0.19479    | 0.19479    |   0.0 |  0.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.45143    | 0.45143    | 0.45143    |   0.0 |  0.67
Other   |            | 0.09741    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294516 ave 294516 max 294516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294516
Ave neighs/atom = 36.8145
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -28192.559   -28192.559   -28455.842   -28455.842    254.63763    254.63763    139334.17    139334.17    588.55087    588.55087 
    3000   -28180.675   -28180.675   -28456.886   -28456.886    267.14084    267.14084    139366.53    139366.53    480.83339    480.83339 
Loop time of 71.3555 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.211 ns/day, 19.821 hours/ns, 14.014 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.604     | 70.604     | 70.604     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096114   | 0.096114   | 0.096114   |   0.0 |  0.13
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.56575    | 0.56575    | 0.56575    |   0.0 |  0.79
Other   |            | 0.08915    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293118 ave 293118 max 293118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293118
Ave neighs/atom = 36.6397
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -28180.675   -28180.675   -28456.886   -28456.886    267.14084    267.14084    139366.53    139366.53    480.83339    480.83339 
    4000   -28186.154   -28186.154   -28451.171   -28451.171    256.31454    256.31454    139384.45    139384.45    221.28645    221.28645 
Loop time of 63.7663 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.355 ns/day, 17.713 hours/ns, 15.682 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.074     | 63.074     | 63.074     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075945   | 0.075945   | 0.075945   |   0.0 |  0.12
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.57862    | 0.57862    | 0.57862    |   0.0 |  0.91
Other   |            | 0.03757    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  292878 ave 292878 max 292878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292878
Ave neighs/atom = 36.6097
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -28186.154   -28186.154   -28451.171   -28451.171    256.31454    256.31454    139384.45    139384.45    221.28645    221.28645 
    5000   -28186.949   -28186.949   -28445.195   -28445.195     249.7653     249.7653    139378.09    139378.09    273.37747    273.37747 
Loop time of 69.1089 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.250 ns/day, 19.197 hours/ns, 14.470 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.271     | 68.271     | 68.271     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11662    | 0.11662    | 0.11662    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.64353    | 0.64353    | 0.64353    |   0.0 |  0.93
Other   |            | 0.07822    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293416 ave 293416 max 293416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293416
Ave neighs/atom = 36.677
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.468038956238, Press = 138.562593669413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -28186.949   -28186.949   -28445.195   -28445.195     249.7653     249.7653    139378.09    139378.09    273.37747    273.37747 
    6000   -28182.283   -28182.283   -28439.811   -28439.811    249.07182    249.07182    139405.88    139405.88     105.9901     105.9901 
Loop time of 66.8186 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.293 ns/day, 18.561 hours/ns, 14.966 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.159     | 66.159     | 66.159     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13523    | 0.13523    | 0.13523    |   0.0 |  0.20
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44614    | 0.44614    | 0.44614    |   0.0 |  0.67
Other   |            | 0.07784    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293944 ave 293944 max 293944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293944
Ave neighs/atom = 36.743
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.730986287595, Press = 6.13089927142831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -28182.283   -28182.283   -28439.811   -28439.811    249.07182    249.07182    139405.88    139405.88     105.9901     105.9901 
    7000   -28187.586   -28187.586   -28449.237   -28449.237    253.05898    253.05898    139394.11    139394.11    197.58191    197.58191 
Loop time of 67.4621 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.281 ns/day, 18.739 hours/ns, 14.823 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.676     | 66.676     | 66.676     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11622    | 0.11622    | 0.11622    |   0.0 |  0.17
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.59211    | 0.59211    | 0.59211    |   0.0 |  0.88
Other   |            | 0.07821    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293798 ave 293798 max 293798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293798
Ave neighs/atom = 36.7248
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.012837009544, Press = 2.85881708143381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -28187.586   -28187.586   -28449.237   -28449.237    253.05898    253.05898    139394.11    139394.11    197.58191    197.58191 
    8000   -28180.432   -28180.432   -28443.414   -28443.414    254.34702    254.34702    139386.24    139386.24    267.06268    267.06268 
Loop time of 67.8349 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.274 ns/day, 18.843 hours/ns, 14.742 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.997     | 66.997     | 66.997     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11664    | 0.11664    | 0.11664    |   0.0 |  0.17
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.64299    | 0.64299    | 0.64299    |   0.0 |  0.95
Other   |            | 0.07814    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293266 ave 293266 max 293266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293266
Ave neighs/atom = 36.6583
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.04227135878, Press = 2.22342945735639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -28180.432   -28180.432   -28443.414   -28443.414    254.34702    254.34702    139386.24    139386.24    267.06268    267.06268 
    9000   -28186.763   -28186.763   -28436.681   -28436.681    241.71159    241.71159    139339.88    139339.88    576.81906    576.81906 
Loop time of 68.7369 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.257 ns/day, 19.094 hours/ns, 14.548 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.996     | 67.996     | 67.996     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096845   | 0.096845   | 0.096845   |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.60576    | 0.60576    | 0.60576    |   0.0 |  0.88
Other   |            | 0.0387     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293656 ave 293656 max 293656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293656
Ave neighs/atom = 36.707
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.006053723641, Press = 0.897204138492277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -28186.763   -28186.763   -28436.681   -28436.681    241.71159    241.71159    139339.88    139339.88    576.81906    576.81906 
   10000   -28182.765   -28182.765   -28436.627   -28436.627    245.52592    245.52592    139265.57    139265.57    1130.4255    1130.4255 
Loop time of 65.3407 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.322 ns/day, 18.150 hours/ns, 15.304 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.598     | 64.598     | 64.598     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13645    | 0.13645    | 0.13645    |   0.0 |  0.21
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.52494    | 0.52494    | 0.52494    |   0.0 |  0.80
Other   |            | 0.08101    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294206 ave 294206 max 294206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294206
Ave neighs/atom = 36.7758
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.094206510283, Press = 1.97256512306232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -28182.765   -28182.765   -28436.627   -28436.627    245.52592    245.52592    139265.57    139265.57    1130.4255    1130.4255 
   11000   -28182.073   -28182.073   -28437.916   -28437.916     247.4417     247.4417    139296.49    139296.49    851.17375    851.17375 
Loop time of 70.1274 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.232 ns/day, 19.480 hours/ns, 14.260 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.29      | 69.29      | 69.29      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096561   | 0.096561   | 0.096561   |   0.0 |  0.14
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.66212    | 0.66212    | 0.66212    |   0.0 |  0.94
Other   |            | 0.07848    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294498 ave 294498 max 294498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294498
Ave neighs/atom = 36.8122
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.05810514509, Press = 2.17824669315475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -28182.073   -28182.073   -28437.916   -28437.916     247.4417     247.4417    139296.49    139296.49    851.17375    851.17375 
   12000   -28189.453   -28189.453   -28442.211   -28442.211    244.45857    244.45857    139361.57    139361.57    348.28819    348.28819 
Loop time of 69.7036 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.240 ns/day, 19.362 hours/ns, 14.346 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.996     | 68.996     | 68.996     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076232   | 0.076232   | 0.076232   |   0.0 |  0.11
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.53376    | 0.53376    | 0.53376    |   0.0 |  0.77
Other   |            | 0.09779    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294274 ave 294274 max 294274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294274
Ave neighs/atom = 36.7843
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.051154150285, Press = 1.40961355177925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -28189.453   -28189.453   -28442.211   -28442.211    244.45857    244.45857    139361.57    139361.57    348.28819    348.28819 
   13000   -28185.156   -28185.156   -28447.986   -28447.986     254.1992     254.1992    139376.97    139376.97    347.70279    347.70279 
Loop time of 64.3844 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.342 ns/day, 17.885 hours/ns, 15.532 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.745     | 63.745     | 63.745     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1164     | 0.1164     | 0.1164     |   0.0 |  0.18
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.46339    | 0.46339    | 0.46339    |   0.0 |  0.72
Other   |            | 0.05921    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294210 ave 294210 max 294210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294210
Ave neighs/atom = 36.7762
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.013811303946, Press = 0.796759540712127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -28185.156   -28185.156   -28447.986   -28447.986     254.1992     254.1992    139376.97    139376.97    347.70279    347.70279 
   14000   -28189.155   -28189.155   -28445.765   -28445.765    248.18358    248.18358    139384.56    139384.56    259.90595    259.90595 
Loop time of 67.7144 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.276 ns/day, 18.810 hours/ns, 14.768 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.089     | 67.089     | 67.089     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095435   | 0.095435   | 0.095435   |   0.0 |  0.14
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.47284    | 0.47284    | 0.47284    |   0.0 |  0.70
Other   |            | 0.05746    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293202 ave 293202 max 293202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293202
Ave neighs/atom = 36.6502
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.892739921252, Press = 0.300674376274964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -28189.155   -28189.155   -28445.765   -28445.765    248.18358    248.18358    139384.56    139384.56    259.90595    259.90595 
   15000   -28184.367   -28184.367   -28442.757   -28442.757     249.9051     249.9051    139341.51    139341.51    600.63807    600.63807 
Loop time of 65.1333 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.327 ns/day, 18.093 hours/ns, 15.353 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.475     | 64.475     | 64.475     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055766   | 0.055766   | 0.055766   |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.52431    | 0.52431    | 0.52431    |   0.0 |  0.80
Other   |            | 0.07826    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293282 ave 293282 max 293282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293282
Ave neighs/atom = 36.6602
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.853852545036, Press = 0.255736915923126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -28184.367   -28184.367   -28442.757   -28442.757     249.9051     249.9051    139341.51    139341.51    600.63807    600.63807 
   16000   -28189.307   -28189.307   -28449.023   -28449.023    251.18769    251.18769    139321.37    139321.37     658.7041     658.7041 
Loop time of 68.8439 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.255 ns/day, 19.123 hours/ns, 14.526 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.126     | 68.126     | 68.126     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076427   | 0.076427   | 0.076427   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.60289    | 0.60289    | 0.60289    |   0.0 |  0.88
Other   |            | 0.03829    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293680 ave 293680 max 293680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293680
Ave neighs/atom = 36.71
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.767467426149, Press = 0.386302868770998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -28189.307   -28189.307   -28449.023   -28449.023    251.18769    251.18769    139321.37    139321.37     658.7041     658.7041 
   17000   -28184.327   -28184.327   -28446.129   -28446.129    253.20483    253.20483    139325.89    139325.89    650.21995    650.21995 
Loop time of 68.7742 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.256 ns/day, 19.104 hours/ns, 14.540 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.955     | 67.955     | 67.955     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11636    | 0.11636    | 0.11636    |   0.0 |  0.17
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.62481    | 0.62481    | 0.62481    |   0.0 |  0.91
Other   |            | 0.07839    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293432 ave 293432 max 293432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293432
Ave neighs/atom = 36.679
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.756240787658, Press = 0.973538288763999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -28184.327   -28184.327   -28446.129   -28446.129    253.20483    253.20483    139325.89    139325.89    650.21995    650.21995 
   18000   -28185.407   -28185.407   -28448.993   -28448.993    254.93037    254.93037    139322.12    139322.12    717.78258    717.78258 
Loop time of 62.8289 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.375 ns/day, 17.452 hours/ns, 15.916 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.096     | 62.096     | 62.096     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11544    | 0.11544    | 0.11544    |   0.0 |  0.18
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.5192     | 0.5192     | 0.5192     |   0.0 |  0.83
Other   |            | 0.09803    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293660 ave 293660 max 293660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293660
Ave neighs/atom = 36.7075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.734692723246, Press = 1.43397758998517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -28185.407   -28185.407   -28448.993   -28448.993    254.93037    254.93037    139322.12    139322.12    717.78258    717.78258 
   19000   -28179.646   -28179.646   -28439.224   -28439.224    251.05381    251.05381    139339.88    139339.88    620.58876    620.58876 
Loop time of 63.0658 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.370 ns/day, 17.518 hours/ns, 15.856 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.392     | 62.392     | 62.392     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13577    | 0.13577    | 0.13577    |   0.0 |  0.22
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48022    | 0.48022    | 0.48022    |   0.0 |  0.76
Other   |            | 0.05809    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293438 ave 293438 max 293438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293438
Ave neighs/atom = 36.6797
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.79491555632, Press = 2.21867951114644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -28179.646   -28179.646   -28439.224   -28439.224    251.05381    251.05381    139339.88    139339.88    620.58876    620.58876 
   20000   -28187.137   -28187.137   -28450.969   -28450.969     255.1687     255.1687    139397.61    139397.61    128.02856    128.02856 
Loop time of 62.3812 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.385 ns/day, 17.328 hours/ns, 16.030 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.738     | 61.738     | 61.738     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11722    | 0.11722    | 0.11722    |   0.0 |  0.19
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.48646    | 0.48646    | 0.48646    |   0.0 |  0.78
Other   |            | 0.03915    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293934 ave 293934 max 293934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293934
Ave neighs/atom = 36.7418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.818043030824, Press = 1.68722534274208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -28187.137   -28187.137   -28450.969   -28450.969     255.1687     255.1687    139397.61    139397.61    128.02856    128.02856 
   21000   -28187.194   -28187.194   -28449.233   -28449.233    253.43396    253.43396    139427.06    139427.06   -40.510681   -40.510681 
Loop time of 58.2142 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.484 ns/day, 16.171 hours/ns, 17.178 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.596     | 57.596     | 57.596     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077517   | 0.077517   | 0.077517   |   0.0 |  0.13
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46125    | 0.46125    | 0.46125    |   0.0 |  0.79
Other   |            | 0.07931    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  292970 ave 292970 max 292970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292970
Ave neighs/atom = 36.6213
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.88723988966, Press = 1.13173206916408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -28187.194   -28187.194   -28449.233   -28449.233    253.43396    253.43396    139427.06    139427.06   -40.510681   -40.510681 
   22000   -28182.408   -28182.408   -28441.642   -28441.642    250.72115    250.72115     139446.1     139446.1     -162.135     -162.135 
Loop time of 62.0749 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.392 ns/day, 17.243 hours/ns, 16.110 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.293     | 61.293     | 61.293     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11912    | 0.11912    | 0.11912    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.62308    | 0.62308    | 0.62308    |   0.0 |  1.00
Other   |            | 0.03974    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  292960 ave 292960 max 292960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292960
Ave neighs/atom = 36.62
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.867130553585, Press = 0.943807118508636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -28182.408   -28182.408   -28441.642   -28441.642    250.72115    250.72115     139446.1     139446.1     -162.135     -162.135 
   23000    -28179.84    -28179.84   -28447.237   -28447.237    258.61656    258.61656    139438.29    139438.29   -46.050472   -46.050472 
Loop time of 66.3417 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.302 ns/day, 18.428 hours/ns, 15.073 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.69      | 65.69      | 65.69      |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089221   | 0.089221   | 0.089221   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48218    | 0.48218    | 0.48218    |   0.0 |  0.73
Other   |            | 0.08056    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293304 ave 293304 max 293304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293304
Ave neighs/atom = 36.663
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.873216582941, Press = 1.22879283676315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -28179.84    -28179.84   -28447.237   -28447.237    258.61656    258.61656    139438.29    139438.29   -46.050472   -46.050472 
   24000   -28183.772   -28183.772   -28456.515   -28456.515    263.78664    263.78664     139462.5     139462.5   -236.39875   -236.39875 
Loop time of 64.263 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.344 ns/day, 17.851 hours/ns, 15.561 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.484     | 63.484     | 63.484     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074777   | 0.074777   | 0.074777   |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.62379    | 0.62379    | 0.62379    |   0.0 |  0.97
Other   |            | 0.08037    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293060 ave 293060 max 293060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293060
Ave neighs/atom = 36.6325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.873421651856, Press = 1.46307536676203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -28183.772   -28183.772   -28456.515   -28456.515    263.78664    263.78664     139462.5     139462.5   -236.39875   -236.39875 
   25000   -28182.716   -28182.716   -28441.222   -28441.222    250.01789    250.01789    139517.51    139517.51   -667.70881   -667.70881 
Loop time of 60.3436 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.432 ns/day, 16.762 hours/ns, 16.572 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.49      | 59.49      | 59.49      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18063    | 0.18063    | 0.18063    |   0.0 |  0.30
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.59192    | 0.59192    | 0.59192    |   0.0 |  0.98
Other   |            | 0.08091    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  292144 ave 292144 max 292144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292144
Ave neighs/atom = 36.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.876176416401, Press = 1.63841357795838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -28182.716   -28182.716   -28441.222   -28441.222    250.01789    250.01789    139517.51    139517.51   -667.70881   -667.70881 
   26000   -28182.889   -28182.889   -28447.395   -28447.395    255.82037    255.82037    139472.53    139472.53   -326.34938   -326.34938 
Loop time of 57.8913 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.492 ns/day, 16.081 hours/ns, 17.274 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.256     | 57.256     | 57.256     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.47291    | 0.47291    | 0.47291    |   0.0 |  0.82
Other   |            | 0.04057    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  292944 ave 292944 max 292944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292944
Ave neighs/atom = 36.618
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.877395283656, Press = 0.807771200964262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -28182.889   -28182.889   -28447.395   -28447.395    255.82037    255.82037    139472.53    139472.53   -326.34938   -326.34938 
   27000   -28185.401   -28185.401   -28445.953   -28445.953    251.99601    251.99601     139453.2     139453.2   -216.07899   -216.07899 
Loop time of 59.4435 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.453 ns/day, 16.512 hours/ns, 16.823 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.701     | 58.701     | 58.701     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15051    | 0.15051    | 0.15051    |   0.0 |  0.25
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.49103    | 0.49103    | 0.49103    |   0.0 |  0.83
Other   |            | 0.1004     |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  292790 ave 292790 max 292790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292790
Ave neighs/atom = 36.5988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.938897675982, Press = 0.487158095674243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -28185.401   -28185.401   -28445.953   -28445.953    251.99601    251.99601     139453.2     139453.2   -216.07899   -216.07899 
   28000   -28183.028   -28183.028   -28446.878   -28446.878    255.18576    255.18576    139448.41    139448.41   -141.23346   -141.23346 
Loop time of 61.4978 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.405 ns/day, 17.083 hours/ns, 16.261 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.945     | 60.945     | 60.945     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059699   | 0.059699   | 0.059699   |   0.0 |  0.10
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.45206    | 0.45206    | 0.45206    |   0.0 |  0.74
Other   |            | 0.04084    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  292804 ave 292804 max 292804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292804
Ave neighs/atom = 36.6005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.947682935884, Press = 0.360081101929376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -28183.028   -28183.028   -28446.878   -28446.878    255.18576    255.18576    139448.41    139448.41   -141.23346   -141.23346 
   29000    -28183.86    -28183.86   -28445.737   -28445.737    253.27768    253.27768    139499.74    139499.74   -526.49757   -526.49757 
Loop time of 58.5581 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.475 ns/day, 16.266 hours/ns, 17.077 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.874     | 57.874     | 57.874     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081652   | 0.081652   | 0.081652   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.49897    | 0.49897    | 0.49897    |   0.0 |  0.85
Other   |            | 0.1034     |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  292944 ave 292944 max 292944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292944
Ave neighs/atom = 36.618
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
139424.005902202

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0