# 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 4.075408697128296*${_u_distance}
variable latticeconst_converted equal 4.075408697128296*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0754086971283
Lattice spacing in x,y,z = 4.07541 4.07541 4.07541
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00109911 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004
pair_coeff * * Ag 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67688.2839308043    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67688.2839308043*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67688.2839308043 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 = 10.667
  ghost atom cutoff = 10.667
  binsize = 5.33348, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.667
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11769.346   -11769.346   -11900.202   -11900.202       253.15       253.15    67688.284    67688.284    2064.8935    2064.8935 
    1000   -11628.353   -11628.353   -11764.406   -11764.406    263.20334    263.20334    68309.113    68309.113    1408.4527    1408.4527 
Loop time of 48.0359 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.799 ns/day, 13.343 hours/ns, 20.818 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.587     | 47.587     | 47.587     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11635    | 0.11635    | 0.11635    |   0.0 |  0.24
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.28316    | 0.28316    | 0.28316    |   0.0 |  0.59
Other   |            | 0.0498     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11628.353   -11628.353   -11764.406   -11764.406    263.20334    263.20334    68309.113    68309.113    1408.4527    1408.4527 
    2000   -11639.855   -11639.855   -11773.237   -11773.237      258.036      258.036    68316.484    68316.484    790.40928    790.40928 
Loop time of 53.0502 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.629 ns/day, 14.736 hours/ns, 18.850 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.376     | 52.376     | 52.376     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14685    | 0.14685    | 0.14685    |   0.0 |  0.28
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.46638    | 0.46638    | 0.46638    |   0.0 |  0.88
Other   |            | 0.0611     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27866e+06 ave 1.27866e+06 max 1.27866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278664
Ave neighs/atom = 319.666
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11639.855   -11639.855   -11773.237   -11773.237      258.036      258.036    68316.484    68316.484    790.40928    790.40928 
    3000   -11634.956   -11634.956    -11767.97    -11767.97    257.32549    257.32549    68327.268    68327.268    917.95931    917.95931 
Loop time of 51.5378 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 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    | 51.024     | 51.024     | 51.024     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1364     | 0.1364     | 0.1364     |   0.0 |  0.26
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.3473     | 0.3473     | 0.3473     |   0.0 |  0.67
Other   |            | 0.02984    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279020
Ave neighs/atom = 319.755
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11634.956   -11634.956    -11767.97    -11767.97    257.32549    257.32549    68327.268    68327.268    917.95931    917.95931 
    4000   -11635.438   -11635.438   -11765.598   -11765.598    251.80391    251.80391    68350.651    68350.651    618.92049    618.92049 
Loop time of 40.8226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.116 ns/day, 11.340 hours/ns, 24.496 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.375     | 40.375     | 40.375     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12545    | 0.12545    | 0.12545    |   0.0 |  0.31
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.27928    | 0.27928    | 0.27928    |   0.0 |  0.68
Other   |            | 0.04302    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27858e+06 ave 1.27858e+06 max 1.27858e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278584
Ave neighs/atom = 319.646
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11635.438   -11635.438   -11765.598   -11765.598    251.80391    251.80391    68350.651    68350.651    618.92049    618.92049 
    5000   -11638.753   -11638.753   -11768.145   -11768.145    250.31833    250.31833     68338.48     68338.48    681.62862    681.62862 
Loop time of 38.7274 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.231 ns/day, 10.758 hours/ns, 25.821 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.309     | 38.309     | 38.309     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12008    | 0.12008    | 0.12008    |   0.0 |  0.31
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.2681     | 0.2681     | 0.2681     |   0.0 |  0.69
Other   |            | 0.02984    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27836e+06 ave 1.27836e+06 max 1.27836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278360
Ave neighs/atom = 319.59
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 = 252.028876698473, Press = 72.3125955360554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11638.753   -11638.753   -11768.145   -11768.145    250.31833    250.31833     68338.48     68338.48    681.62862    681.62862 
    6000   -11635.076   -11635.076   -11766.911   -11766.911    255.04433    255.04433    68378.633    68378.633    206.48279    206.48279 
Loop time of 40.4085 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.138 ns/day, 11.225 hours/ns, 24.747 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.949     | 39.949     | 39.949     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10626    | 0.10626    | 0.10626    |   0.0 |  0.26
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27927    | 0.27927    | 0.27927    |   0.0 |  0.69
Other   |            | 0.07445    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27849e+06 ave 1.27849e+06 max 1.27849e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278488
Ave neighs/atom = 319.622
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 = 252.576928582885, Press = 6.73695358884284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11635.076   -11635.076   -11766.911   -11766.911    255.04433    255.04433    68378.633    68378.633    206.48279    206.48279 
    7000   -11637.561   -11637.561   -11768.066   -11768.066    252.47139    252.47139    68373.364    68373.364    215.49099    215.49099 
Loop time of 43.8495 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.970 ns/day, 12.180 hours/ns, 22.805 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.266     | 43.266     | 43.266     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19198    | 0.19198    | 0.19198    |   0.0 |  0.44
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.36129    | 0.36129    | 0.36129    |   0.0 |  0.82
Other   |            | 0.03026    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27868e+06 ave 1.27868e+06 max 1.27868e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278680
Ave neighs/atom = 319.67
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 = 253.021693083381, Press = 6.28723671939523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11637.561   -11637.561   -11768.066   -11768.066    252.47139    252.47139    68373.364    68373.364    215.49099    215.49099 
    8000   -11633.464   -11633.464   -11767.853   -11767.853    259.98495    259.98495    68399.138    68399.138   -98.377857   -98.377857 
Loop time of 44.647 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.935 ns/day, 12.402 hours/ns, 22.398 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.14      | 44.14      | 44.14      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10714    | 0.10714    | 0.10714    |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.35693    | 0.35693    | 0.35693    |   0.0 |  0.80
Other   |            | 0.04259    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27856e+06 ave 1.27856e+06 max 1.27856e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278556
Ave neighs/atom = 319.639
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 = 253.068545688668, Press = 5.6188452710111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11633.464   -11633.464   -11767.853   -11767.853    259.98495    259.98495    68399.138    68399.138   -98.377857   -98.377857 
    9000   -11638.388   -11638.388    -11767.07    -11767.07    248.94324    248.94324    68410.416    68410.416   -312.79339   -312.79339 
Loop time of 44.328 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.949 ns/day, 12.313 hours/ns, 22.559 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.811     | 43.811     | 43.811     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12521    | 0.12521    | 0.12521    |   0.0 |  0.28
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34939    | 0.34939    | 0.34939    |   0.0 |  0.79
Other   |            | 0.04245    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27849e+06 ave 1.27849e+06 max 1.27849e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278486
Ave neighs/atom = 319.622
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 = 253.232476910799, Press = 9.15740498550149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11638.388   -11638.388    -11767.07    -11767.07    248.94324    248.94324    68410.416    68410.416   -312.79339   -312.79339 
   10000   -11637.342   -11637.342     -11768.2     -11768.2     253.1523     253.1523      68430.4      68430.4    -617.2905    -617.2905 
Loop time of 43.5932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.982 ns/day, 12.109 hours/ns, 22.939 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.064     | 43.064     | 43.064     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11948    | 0.11948    | 0.11948    |   0.0 |  0.27
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.3489     | 0.3489     | 0.3489     |   0.0 |  0.80
Other   |            | 0.06108    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27852e+06 ave 1.27852e+06 max 1.27852e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278524
Ave neighs/atom = 319.631
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 = 253.473841185204, Press = 4.02001900254399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11637.342   -11637.342     -11768.2     -11768.2     253.1523     253.1523      68430.4      68430.4    -617.2905    -617.2905 
   11000   -11637.725   -11637.725   -11767.337   -11767.337    250.74443    250.74443    68428.957    68428.957   -579.65931   -579.65931 
Loop time of 36.8992 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.250 hours/ns, 27.101 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.516     | 36.516     | 36.516     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093689   | 0.093689   | 0.093689   |   0.0 |  0.25
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.24722    | 0.24722    | 0.24722    |   0.0 |  0.67
Other   |            | 0.04249    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27863e+06 ave 1.27863e+06 max 1.27863e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278630
Ave neighs/atom = 319.658
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 = 253.183488123203, Press = 2.11514447138714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11637.725   -11637.725   -11767.337   -11767.337    250.74443    250.74443    68428.957    68428.957   -579.65931   -579.65931 
   12000   -11637.319   -11637.319    -11765.53    -11765.53    248.03433    248.03433    68406.487    68406.487   -173.28352   -173.28352 
Loop time of 48.2779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.790 ns/day, 13.411 hours/ns, 20.713 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.815     | 47.815     | 47.815     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13257    | 0.13257    | 0.13257    |   0.0 |  0.27
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.30073    | 0.30073    | 0.30073    |   0.0 |  0.62
Other   |            | 0.02947    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27845e+06 ave 1.27845e+06 max 1.27845e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278448
Ave neighs/atom = 319.612
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 = 253.200066275036, Press = 0.232918880455582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11637.319   -11637.319    -11765.53    -11765.53    248.03433    248.03433    68406.487    68406.487   -173.28352   -173.28352 
   13000   -11637.284   -11637.284   -11767.195   -11767.195    251.32122    251.32122    68405.484    68405.484   -222.13287   -222.13287 
Loop time of 40.1803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.150 ns/day, 11.161 hours/ns, 24.888 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.756     | 39.756     | 39.756     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10566    | 0.10566    | 0.10566    |   0.0 |  0.26
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.27547    | 0.27547    | 0.27547    |   0.0 |  0.69
Other   |            | 0.04277    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27847e+06 ave 1.27847e+06 max 1.27847e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278470
Ave neighs/atom = 319.618
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 = 253.258408950887, Press = 0.426362610810971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11637.284   -11637.284   -11767.195   -11767.195    251.32122    251.32122    68405.484    68405.484   -222.13287   -222.13287 
   14000   -11633.632   -11633.632   -11765.064   -11765.064    254.26531    254.26531    68439.622    68439.622   -582.26976   -582.26976 
Loop time of 42.1521 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.050 ns/day, 11.709 hours/ns, 23.724 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.674     | 41.674     | 41.674     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13396    | 0.13396    | 0.13396    |   0.0 |  0.32
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31497    | 0.31497    | 0.31497    |   0.0 |  0.75
Other   |            | 0.02953    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27853e+06 ave 1.27853e+06 max 1.27853e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278528
Ave neighs/atom = 319.632
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 = 253.220195453406, Press = 0.411434326385023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11633.632   -11633.632   -11765.064   -11765.064    254.26531    254.26531    68439.622    68439.622   -582.26976   -582.26976 
   15000   -11636.137   -11636.137   -11767.402   -11767.402    253.94075    253.94075    68426.862    68426.862   -542.53987   -542.53987 
Loop time of 57.3068 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.508 ns/day, 15.919 hours/ns, 17.450 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    | 56.654     | 56.654     | 56.654     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15837    | 0.15837    | 0.15837    |   0.0 |  0.28
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43929    | 0.43929    | 0.43929    |   0.0 |  0.77
Other   |            | 0.05493    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27837e+06 ave 1.27837e+06 max 1.27837e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278372
Ave neighs/atom = 319.593
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 = 253.421720336575, Press = -0.337160570896406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11636.137   -11636.137   -11767.402   -11767.402    253.94075    253.94075    68426.862    68426.862   -542.53987   -542.53987 
   16000   -11638.364   -11638.364   -11769.211   -11769.211    253.13266    253.13266    68445.656    68445.656   -912.69967   -912.69967 
Loop time of 47.7843 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.808 ns/day, 13.273 hours/ns, 20.927 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.253     | 47.253     | 47.253     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11258    | 0.11258    | 0.11258    |   0.0 |  0.24
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.38866    | 0.38866    | 0.38866    |   0.0 |  0.81
Other   |            | 0.02974    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27838e+06 ave 1.27838e+06 max 1.27838e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278376
Ave neighs/atom = 319.594
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 = 253.284967759129, Press = -0.384207114011589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11638.364   -11638.364   -11769.211   -11769.211    253.13266    253.13266    68445.656    68445.656   -912.69967   -912.69967 
   17000    -11632.21    -11632.21    -11763.85    -11763.85    254.66784    254.66784    68483.174    68483.174   -1146.2423   -1146.2423 
Loop time of 39.7371 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.174 ns/day, 11.038 hours/ns, 25.165 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.239     | 39.239     | 39.239     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11882    | 0.11882    | 0.11882    |   0.0 |  0.30
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.33628    | 0.33628    | 0.33628    |   0.0 |  0.85
Other   |            | 0.04248    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278776
Ave neighs/atom = 319.694
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 = 253.388410986099, Press = -2.35042832818414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11632.21    -11632.21    -11763.85    -11763.85    254.66784    254.66784    68483.174    68483.174   -1146.2423   -1146.2423 
   18000   -11638.891   -11638.891   -11767.695   -11767.695    249.18056    249.18056     68434.92     68434.92   -680.97193   -680.97193 
Loop time of 41.7011 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.223     | 41.223     | 41.223     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10634    | 0.10634    | 0.10634    |   0.0 |  0.26
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.32307    | 0.32307    | 0.32307    |   0.0 |  0.77
Other   |            | 0.04828    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278252
Ave neighs/atom = 319.563
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 = 253.448952167036, Press = -1.72747296939175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11638.891   -11638.891   -11767.695   -11767.695    249.18056    249.18056     68434.92     68434.92   -680.97193   -680.97193 
   19000   -11636.278   -11636.278   -11767.714   -11767.714    254.27245    254.27245    68411.892    68411.892   -326.45942   -326.45942 
Loop time of 44.8428 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.927 ns/day, 12.456 hours/ns, 22.300 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.29      | 44.29      | 44.29      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10469    | 0.10469    | 0.10469    |   0.0 |  0.23
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.40038    | 0.40038    | 0.40038    |   0.0 |  0.89
Other   |            | 0.04771    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27843e+06 ave 1.27843e+06 max 1.27843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278426
Ave neighs/atom = 319.606
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 = 253.43158027489, Press = -0.771670292513728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11636.278   -11636.278   -11767.714   -11767.714    254.27245    254.27245    68411.892    68411.892   -326.45942   -326.45942 
   20000   -11636.352   -11636.352   -11766.053   -11766.053    250.91566    250.91566    68430.682    68430.682   -527.10202   -527.10202 
Loop time of 45.6248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.674 hours/ns, 21.918 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.149     | 45.149     | 45.149     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13132    | 0.13132    | 0.13132    |   0.0 |  0.29
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.31531    | 0.31531    | 0.31531    |   0.0 |  0.69
Other   |            | 0.02948    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27861e+06 ave 1.27861e+06 max 1.27861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278612
Ave neighs/atom = 319.653
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 = 253.351214264332, Press = -1.41446200165611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11636.352   -11636.352   -11766.053   -11766.053    250.91566    250.91566    68430.682    68430.682   -527.10202   -527.10202 
   21000   -11635.205   -11635.205   -11768.177   -11768.177    257.24437    257.24437    68433.211    68433.211   -619.90683   -619.90683 
Loop time of 44.8799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.925 ns/day, 12.467 hours/ns, 22.282 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.434     | 44.434     | 44.434     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10556    | 0.10556    | 0.10556    |   0.0 |  0.24
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.31061    | 0.31061    | 0.31061    |   0.0 |  0.69
Other   |            | 0.02986    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27844e+06 ave 1.27844e+06 max 1.27844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278444
Ave neighs/atom = 319.611
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 = 253.24218485284, Press = -1.7728186959534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11635.205   -11635.205   -11768.177   -11768.177    257.24437    257.24437    68433.211    68433.211   -619.90683   -619.90683 
   22000   -11634.918   -11634.918   -11765.037   -11765.037    251.72396    251.72396    68402.203    68402.203   -37.964049   -37.964049 
Loop time of 47.3394 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.825 ns/day, 13.150 hours/ns, 21.124 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.826     | 46.826     | 46.826     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10758    | 0.10758    | 0.10758    |   0.0 |  0.23
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.37571    | 0.37571    | 0.37571    |   0.0 |  0.79
Other   |            | 0.02974    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278328
Ave neighs/atom = 319.582
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 = 253.194142537426, Press = -2.13482237815373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11634.918   -11634.918   -11765.037   -11765.037    251.72396    251.72396    68402.203    68402.203   -37.964049   -37.964049 
   23000   -11638.865   -11638.865   -11768.351   -11768.351     250.4993     250.4993    68381.879    68381.879     32.39791     32.39791 
Loop time of 38.8719 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.223 ns/day, 10.798 hours/ns, 25.726 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.419     | 38.419     | 38.419     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13133    | 0.13133    | 0.13133    |   0.0 |  0.34
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27872    | 0.27872    | 0.27872    |   0.0 |  0.72
Other   |            | 0.04249    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27859e+06 ave 1.27859e+06 max 1.27859e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278592
Ave neighs/atom = 319.648
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 = 253.195446445265, Press = -1.25394338668395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11638.865   -11638.865   -11768.351   -11768.351     250.4993     250.4993    68381.879    68381.879     32.39791     32.39791 
   24000   -11639.825   -11639.825   -11768.833   -11768.833    249.57501    249.57501    68380.394    68380.394    31.981367    31.981367 
Loop time of 38.0053 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.273 ns/day, 10.557 hours/ns, 26.312 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.568     | 37.568     | 37.568     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13423    | 0.13423    | 0.13423    |   0.0 |  0.35
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.25882    | 0.25882    | 0.25882    |   0.0 |  0.68
Other   |            | 0.04397    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27869e+06 ave 1.27869e+06 max 1.27869e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278686
Ave neighs/atom = 319.671
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 = 253.152295596993, Press = -0.719475081048039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11639.825   -11639.825   -11768.833   -11768.833    249.57501    249.57501    68380.394    68380.394    31.981367    31.981367 
   25000   -11637.712   -11637.712   -11769.892   -11769.892    255.71083    255.71083    68396.403    68396.403   -194.41358   -194.41358 
Loop time of 41.6711 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.073 ns/day, 11.575 hours/ns, 23.997 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.24      | 41.24      | 41.24      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11855    | 0.11855    | 0.11855    |   0.0 |  0.28
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.28255    | 0.28255    | 0.28255    |   0.0 |  0.68
Other   |            | 0.02967    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27841e+06 ave 1.27841e+06 max 1.27841e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278412
Ave neighs/atom = 319.603
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 = 253.124074951936, Press = -0.798519582356037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11637.712   -11637.712   -11769.892   -11769.892    255.71083    255.71083    68396.403    68396.403   -194.41358   -194.41358 
   26000   -11633.867   -11633.867   -11767.915   -11767.915     259.3242     259.3242    68419.348    68419.348   -391.22473   -391.22473 
Loop time of 41.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.069 ns/day, 11.601 hours/ns, 23.944 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.202     | 41.202     | 41.202     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1187     | 0.1187     | 0.1187     |   0.0 |  0.28
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.38802    | 0.38802    | 0.38802    |   0.0 |  0.93
Other   |            | 0.05527    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27883e+06 ave 1.27883e+06 max 1.27883e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278828
Ave neighs/atom = 319.707
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"
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
68389.87760175

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0