# 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 3.587871603667736*${_u_distance}
variable latticeconst_converted equal 3.587871603667736*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.58787160366774
Lattice spacing in x,y,z = 3.58787 3.58787 3.58787
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.8787 35.8787 35.8787)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468016 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46186.0348249129    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*1*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46186.0348249129*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46186.0348249129 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.23106
  ghost atom cutoff = 8.23106
  binsize = 4.11553, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.23106
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13944.439   -13944.439   -14085.633   -14085.633       273.15       273.15    46186.035    46186.035    3265.2769    3265.2769 
    1000   -13789.021   -13789.021   -13931.426   -13931.426    275.49209    275.49209    46959.171    46959.171    387.27749    387.27749 
Loop time of 100.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.862 ns/day, 27.840 hours/ns, 9.977 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.803     | 99.803     | 99.803     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091371   | 0.091371   | 0.091371   |   0.0 |  0.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31086    | 0.31086    | 0.31086    |   0.0 |  0.31
Other   |            | 0.02082    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13789.021   -13789.021   -13931.426   -13931.426    275.49209    275.49209    46959.171    46959.171    387.27749    387.27749 
    2000   -13804.107   -13804.107   -13941.307   -13941.307    265.42279    265.42279     46928.47     46928.47   -176.32699   -176.32699 
Loop time of 99.5085 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.641 hours/ns, 10.049 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.057     | 99.057     | 99.057     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082839   | 0.082839   | 0.082839   |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32722    | 0.32722    | 0.32722    |   0.0 |  0.33
Other   |            | 0.04156    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794938 ave 794938 max 794938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794938
Ave neighs/atom = 198.734
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13804.107   -13804.107   -13941.307   -13941.307    265.42279    265.42279     46928.47     46928.47   -176.32699   -176.32699 
    3000   -13793.963   -13793.963   -13934.826   -13934.826    272.51075    272.51075     46943.39     46943.39    379.27029    379.27029 
Loop time of 75.8203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.061 hours/ns, 13.189 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.505     | 75.505     | 75.505     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076837   | 0.076837   | 0.076837   |   0.0 |  0.10
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.2171     | 0.2171     | 0.2171     |   0.0 |  0.29
Other   |            | 0.02094    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795230 ave 795230 max 795230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795230
Ave neighs/atom = 198.808
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13793.963   -13793.963   -13934.826   -13934.826    272.51075    272.51075     46943.39     46943.39    379.27029    379.27029 
    4000   -13803.112   -13803.112   -13941.854   -13941.854    268.40481    268.40481    46941.813    46941.813   -571.43063   -571.43063 
Loop time of 99.9514 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.864 ns/day, 27.764 hours/ns, 10.005 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.406     | 99.406     | 99.406     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17181    | 0.17181    | 0.17181    |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32614    | 0.32614    | 0.32614    |   0.0 |  0.33
Other   |            | 0.0478     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794796 ave 794796 max 794796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794796
Ave neighs/atom = 198.699
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13803.112   -13803.112   -13941.854   -13941.854    268.40481    268.40481    46941.813    46941.813   -571.43063   -571.43063 
    5000   -13795.411   -13795.411   -13937.563   -13937.563    275.00327    275.00327    46925.889    46925.889    576.28995    576.28995 
Loop time of 99.5367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.649 hours/ns, 10.047 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.109     | 99.109     | 99.109     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071969   | 0.071969   | 0.071969   |   0.0 |  0.07
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.33541    | 0.33541    | 0.33541    |   0.0 |  0.34
Other   |            | 0.02061    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795346 ave 795346 max 795346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795346
Ave neighs/atom = 198.837
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 = 276.531978945377, Press = -183.00229961283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13795.411   -13795.411   -13937.563   -13937.563    275.00327    275.00327    46925.889    46925.889    576.28995    576.28995 
    6000   -13800.979   -13800.979   -13941.628   -13941.628    272.09439    272.09439    46952.096    46952.096   -820.30254   -820.30254 
Loop time of 99.6613 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.867 ns/day, 27.684 hours/ns, 10.034 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.111     | 99.111     | 99.111     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10768    | 0.10768    | 0.10768    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42166    | 0.42166    | 0.42166    |   0.0 |  0.42
Other   |            | 0.02074    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795088 ave 795088 max 795088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795088
Ave neighs/atom = 198.772
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 = 273.02030534402, Press = -27.0568361272808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13800.979   -13800.979   -13941.628   -13941.628    272.09439    272.09439    46952.096    46952.096   -820.30254   -820.30254 
    7000   -13797.183   -13797.183   -13940.269   -13940.269    276.80794    276.80794    46939.482    46939.482   -173.43962   -173.43962 
Loop time of 97.5808 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.106 hours/ns, 10.248 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.1       | 97.1       | 97.1       |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11194    | 0.11194    | 0.11194    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34855    | 0.34855    | 0.34855    |   0.0 |  0.36
Other   |            | 0.02053    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794888 ave 794888 max 794888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794888
Ave neighs/atom = 198.722
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 = 273.392325288879, Press = -0.865070283334755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13797.183   -13797.183   -13940.269   -13940.269    276.80794    276.80794    46939.482    46939.482   -173.43962   -173.43962 
    8000   -13797.234   -13797.234   -13938.107   -13938.107    272.52811    272.52811    46914.778    46914.778    787.47331    787.47331 
Loop time of 100.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.856 ns/day, 28.037 hours/ns, 9.908 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.41     | 100.41     | 100.41     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10166    | 0.10166    | 0.10166    |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35862    | 0.35862    | 0.35862    |   0.0 |  0.36
Other   |            | 0.06053    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794984 ave 794984 max 794984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794984
Ave neighs/atom = 198.746
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 = 273.181973076736, Press = -12.1962261200069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13797.234   -13797.234   -13938.107   -13938.107    272.52811    272.52811    46914.778    46914.778    787.47331    787.47331 
    9000   -13802.405   -13802.405   -13940.659   -13940.659    267.46299    267.46299     46983.09     46983.09   -1675.6031   -1675.6031 
Loop time of 107.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.815 hours/ns, 9.317 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.83     | 106.83     | 106.83     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13078    | 0.13078    | 0.13078    |   0.0 |  0.12
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32737    | 0.32737    | 0.32737    |   0.0 |  0.31
Other   |            | 0.04052    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795298 ave 795298 max 795298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795298
Ave neighs/atom = 198.825
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 = 273.047192996902, Press = -13.8211267656233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13802.405   -13802.405   -13940.659   -13940.659    267.46299    267.46299     46983.09     46983.09   -1675.6031   -1675.6031 
   10000    -13797.43    -13797.43   -13938.501   -13938.501    272.90981    272.90981    46924.155    46924.155    418.10028    418.10028 
Loop time of 114.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.784 hours/ns, 8.740 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.75     | 113.75     | 113.75     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15093    | 0.15093    | 0.15093    |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.47895    | 0.47895    | 0.47895    |   0.0 |  0.42
Other   |            | 0.04079    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794816 ave 794816 max 794816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794816
Ave neighs/atom = 198.704
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 = 273.019132376178, Press = 9.90994425378303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13797.43    -13797.43   -13938.501   -13938.501    272.90981    272.90981    46924.155    46924.155    418.10028    418.10028 
   11000   -13800.231   -13800.231   -13942.167   -13942.167    274.58362    274.58362    46887.825    46887.825    1124.1841    1124.1841 
Loop time of 126.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.159 hours/ns, 7.901 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.03     | 126.03     | 126.03     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15111    | 0.15111    | 0.15111    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37477    | 0.37477    | 0.37477    |   0.0 |  0.30
Other   |            | 0.02063    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795046 ave 795046 max 795046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795046
Ave neighs/atom = 198.762
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 = 273.142402942243, Press = -8.90747375641144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13800.231   -13800.231   -13942.167   -13942.167    274.58362    274.58362    46887.825    46887.825    1124.1841    1124.1841 
   12000   -13797.405   -13797.405   -13938.661   -13938.661    273.26997    273.26997    46950.973    46950.973   -351.39875   -351.39875 
Loop time of 127.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.463 hours/ns, 7.833 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.16     | 127.16     | 127.16     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11103    | 0.11103    | 0.11103    |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33765    | 0.33765    | 0.33765    |   0.0 |  0.26
Other   |            | 0.06064    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  796108 ave 796108 max 796108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 796108
Ave neighs/atom = 199.027
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 = 273.430016695844, Press = -3.47653571847513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13797.405   -13797.405   -13938.661   -13938.661    273.26997    273.26997    46950.973    46950.973   -351.39875   -351.39875 
   13000   -13796.216   -13796.216   -13938.351   -13938.351    274.97096    274.97096     46942.92     46942.92   -29.517913   -29.517913 
Loop time of 122.328 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.706 ns/day, 33.980 hours/ns, 8.175 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.85     | 121.85     | 121.85     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16145    | 0.16145    | 0.16145    |   0.0 |  0.13
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.29884    | 0.29884    | 0.29884    |   0.0 |  0.24
Other   |            | 0.02057    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795180 ave 795180 max 795180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795180
Ave neighs/atom = 198.795
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 = 273.376357913165, Press = -1.38984458458363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13796.216   -13796.216   -13938.351   -13938.351    274.97096    274.97096     46942.92     46942.92   -29.517913   -29.517913 
   14000   -13797.093   -13797.093   -13938.643   -13938.643    273.83763    273.83763    46935.886    46935.886    106.25793    106.25793 
Loop time of 123.357 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.266 hours/ns, 8.107 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.78     | 122.78     | 122.78     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070317   | 0.070317   | 0.070317   |   0.0 |  0.06
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43034    | 0.43034    | 0.43034    |   0.0 |  0.35
Other   |            | 0.08036    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794942 ave 794942 max 794942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794942
Ave neighs/atom = 198.736
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 = 273.387834247855, Press = -2.76272122594678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13797.093   -13797.093   -13938.643   -13938.643    273.83763    273.83763    46935.886    46935.886    106.25793    106.25793 
   15000   -13797.896   -13797.896   -13938.307   -13938.307    271.63587    271.63587    46950.312    46950.312   -368.96023   -368.96023 
Loop time of 121.224 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.673 hours/ns, 8.249 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.68     | 120.68     | 120.68     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13084    | 0.13084    | 0.13084    |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35661    | 0.35661    | 0.35661    |   0.0 |  0.29
Other   |            | 0.06052    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795194 ave 795194 max 795194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795194
Ave neighs/atom = 198.798
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 = 273.310540904978, Press = -2.17224922001313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13797.896   -13797.896   -13938.307   -13938.307    271.63587    271.63587    46950.312    46950.312   -368.96023   -368.96023 
   16000   -13800.094   -13800.094   -13942.029   -13942.029    274.58201    274.58201     46913.17     46913.17    339.65134    339.65134 
Loop time of 120.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.350 hours/ns, 8.329 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.5      | 119.5      | 119.5      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18754    | 0.18754    | 0.18754    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25755    | 0.25755    | 0.25755    |   0.0 |  0.21
Other   |            | 0.1106     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794944 ave 794944 max 794944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794944
Ave neighs/atom = 198.736
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 = 273.335658606705, Press = 1.13004320911418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13800.094   -13800.094   -13942.029   -13942.029    274.58201    274.58201     46913.17     46913.17    339.65134    339.65134 
   17000   -13796.492   -13796.492   -13939.017   -13939.017    275.72502    275.72502    46894.771    46894.771    1297.1172    1297.1172 
Loop time of 118.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.730 ns/day, 32.884 hours/ns, 8.447 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.69     | 117.69     | 117.69     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091067   | 0.091067   | 0.091067   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52877    | 0.52877    | 0.52877    |   0.0 |  0.45
Other   |            | 0.07261    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795420 ave 795420 max 795420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795420
Ave neighs/atom = 198.855
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 = 273.313963194415, Press = -4.98866355932598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13796.492   -13796.492   -13939.017   -13939.017    275.72502    275.72502    46894.771    46894.771    1297.1172    1297.1172 
   18000   -13798.139   -13798.139   -13939.979   -13939.979    274.39797    274.39797    46988.229    46988.229   -1594.3671   -1594.3671 
Loop time of 115.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.182 hours/ns, 8.632 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.37     | 115.37     | 115.37     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11989    | 0.11989    | 0.11989    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29925    | 0.29925    | 0.29925    |   0.0 |  0.26
Other   |            | 0.06048    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795482 ave 795482 max 795482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795482
Ave neighs/atom = 198.87
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 = 273.354550337779, Press = -1.13623300571917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13798.139   -13798.139   -13939.979   -13939.979    274.39797    274.39797    46988.229    46988.229   -1594.3671   -1594.3671 
   19000   -13797.862   -13797.862   -13940.878   -13940.878    276.67386    276.67386    46931.707    46931.707   -70.484457   -70.484457 
Loop time of 115.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.070 hours/ns, 8.661 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.93     | 114.93     | 114.93     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11035    | 0.11035    | 0.11035    |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33466    | 0.33466    | 0.33466    |   0.0 |  0.29
Other   |            | 0.08048    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794800 ave 794800 max 794800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794800
Ave neighs/atom = 198.7
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 = 273.473080100286, Press = -0.223237010185787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13797.862   -13797.862   -13940.878   -13940.878    276.67386    276.67386    46931.707    46931.707   -70.484457   -70.484457 
   20000   -13798.213   -13798.213   -13939.562   -13939.562    273.44969    273.44969    46922.813    46922.813    361.55626    361.55626 
Loop time of 117.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.737 ns/day, 32.552 hours/ns, 8.533 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.63     | 116.63     | 116.63     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12061    | 0.12061    | 0.12061    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38745    | 0.38745    | 0.38745    |   0.0 |  0.33
Other   |            | 0.05046    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794938 ave 794938 max 794938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794938
Ave neighs/atom = 198.734
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 = 273.526853959176, Press = -2.24215478403166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13798.213   -13798.213   -13939.562   -13939.562    273.44969    273.44969    46922.813    46922.813    361.55626    361.55626 
   21000   -13801.528   -13801.528   -13940.869   -13940.869    269.56448    269.56448    46937.597    46937.597   -257.23435   -257.23435 
Loop time of 115.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.955 hours/ns, 8.693 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.38     | 114.38     | 114.38     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29488    | 0.29488    | 0.29488    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33691    | 0.33691    | 0.33691    |   0.0 |  0.29
Other   |            | 0.03031    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795194 ave 795194 max 795194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795194
Ave neighs/atom = 198.798
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 = 273.527970458658, Press = 0.104861380039763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13801.528   -13801.528   -13940.869   -13940.869    269.56448    269.56448    46937.597    46937.597   -257.23435   -257.23435 
   22000    -13800.25    -13800.25   -13942.624   -13942.624    275.43237    275.43237    46883.113    46883.113    1152.4657    1152.4657 
Loop time of 113.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.525 hours/ns, 8.811 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.88     | 112.88     | 112.88     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1516     | 0.1516     | 0.1516     |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41815    | 0.41815    | 0.41815    |   0.0 |  0.37
Other   |            | 0.0408     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795110 ave 795110 max 795110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795110
Ave neighs/atom = 198.778
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 = 273.476206579136, Press = -0.867632057540138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13800.25    -13800.25   -13942.624   -13942.624    275.43237    275.43237    46883.113    46883.113    1152.4657    1152.4657 
   23000   -13794.288   -13794.288   -13937.439   -13937.439    276.93502    276.93502    47021.884    47021.884   -2255.5473   -2255.5473 
Loop time of 104.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.829 ns/day, 28.952 hours/ns, 9.594 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.62     | 103.62     | 103.62     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16073    | 0.16073    | 0.16073    |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36709    | 0.36709    | 0.36709    |   0.0 |  0.35
Other   |            | 0.08055    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795792 ave 795792 max 795792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795792
Ave neighs/atom = 198.948
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 = 273.541268182829, Press = -6.43744581697668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13794.288   -13794.288   -13937.439   -13937.439    276.93502    276.93502    47021.884    47021.884   -2255.5473   -2255.5473 
   24000   -13797.424   -13797.424   -13939.321   -13939.321    274.50891    274.50891     46968.99     46968.99   -941.41189   -941.41189 
Loop time of 95.9776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.660 hours/ns, 10.419 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.529     | 95.529     | 95.529     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070579   | 0.070579   | 0.070579   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33756    | 0.33756    | 0.33756    |   0.0 |  0.35
Other   |            | 0.04055    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794334 ave 794334 max 794334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794334
Ave neighs/atom = 198.583
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 = 273.548610068635, Press = -0.455379097224144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13797.424   -13797.424   -13939.321   -13939.321    274.50891    274.50891     46968.99     46968.99   -941.41189   -941.41189 
   25000   -13799.947   -13799.947   -13941.261   -13941.261    273.38091    273.38091    46892.415    46892.415     1048.911     1048.911 
Loop time of 99.7776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.866 ns/day, 27.716 hours/ns, 10.022 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.351     | 99.351     | 99.351     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15031    | 0.15031    | 0.15031    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23601    | 0.23601    | 0.23601    |   0.0 |  0.24
Other   |            | 0.04024    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794988 ave 794988 max 794988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794988
Ave neighs/atom = 198.747
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 = 273.510540386668, Press = 0.0525064087081376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13799.947   -13799.947   -13941.261   -13941.261    273.38091    273.38091    46892.415    46892.415     1048.911     1048.911 
   26000   -13798.575   -13798.575    -13937.69    -13937.69    269.12725    269.12725    46911.732    46911.732    853.97056    853.97056 
Loop time of 100.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.856 ns/day, 28.032 hours/ns, 9.909 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.46     | 100.46     | 100.46     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13065    | 0.13065    | 0.13065    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2862     | 0.2862     | 0.2862     |   0.0 |  0.28
Other   |            | 0.04013    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795482 ave 795482 max 795482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795482
Ave neighs/atom = 198.87
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 = 273.448186686489, Press = -1.32012978228647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13798.575   -13798.575    -13937.69    -13937.69    269.12725    269.12725    46911.732    46911.732    853.97056    853.97056 
   27000   -13801.227   -13801.227   -13941.963   -13941.963     272.2644     272.2644    46945.501    46945.501   -639.92995   -639.92995 
Loop time of 100.048 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.864 ns/day, 27.791 hours/ns, 9.995 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.625     | 99.625     | 99.625     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090064   | 0.090064   | 0.090064   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31271    | 0.31271    | 0.31271    |   0.0 |  0.31
Other   |            | 0.02048    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795316 ave 795316 max 795316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795316
Ave neighs/atom = 198.829
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 = 273.41476164501, Press = -1.29603334997961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13801.227   -13801.227   -13941.963   -13941.963     272.2644     272.2644    46945.501    46945.501   -639.92995   -639.92995 
   28000   -13795.538   -13795.538   -13938.442   -13938.442    276.45598    276.45598    46924.087    46924.087    538.07626    538.07626 
Loop time of 101.543 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.851 ns/day, 28.206 hours/ns, 9.848 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.99     | 100.99     | 100.99     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090717   | 0.090717   | 0.090717   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33827    | 0.33827    | 0.33827    |   0.0 |  0.33
Other   |            | 0.1205     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795018 ave 795018 max 795018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795018
Ave neighs/atom = 198.755
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 = 273.427403933733, Press = -0.325955128771763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13795.538   -13795.538   -13938.442   -13938.442    276.45598    276.45598    46924.087    46924.087    538.07626    538.07626 
   29000   -13801.994   -13801.994   -13941.479   -13941.479    269.84273    269.84273    46910.113    46910.113    426.67636    426.67636 
Loop time of 96.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.899 ns/day, 26.700 hours/ns, 10.404 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.752     | 95.752     | 95.752     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070383   | 0.070383   | 0.070383   |   0.0 |  0.07
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.25667    | 0.25667    | 0.25667    |   0.0 |  0.27
Other   |            | 0.04035    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795128 ave 795128 max 795128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795128
Ave neighs/atom = 198.782
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 = 273.428095544456, Press = -2.67007319317131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13801.994   -13801.994   -13941.479   -13941.479    269.84273    269.84273    46910.113    46910.113    426.67636    426.67636 
   30000    -13799.53    -13799.53   -13939.002   -13939.002    269.81794    269.81794    46991.298    46991.298   -1588.7336   -1588.7336 
Loop time of 94.8063 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.911 ns/day, 26.335 hours/ns, 10.548 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.378     | 94.378     | 94.378     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070321   | 0.070321   | 0.070321   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31737    | 0.31737    | 0.31737    |   0.0 |  0.33
Other   |            | 0.04044    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795736 ave 795736 max 795736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795736
Ave neighs/atom = 198.934
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 = 273.324996757507, Press = -0.225280501474559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13799.53    -13799.53   -13939.002   -13939.002    269.81794    269.81794    46991.298    46991.298   -1588.7336   -1588.7336 
   31000   -13802.551   -13802.551   -13942.898   -13942.898    271.51112    271.51112    46890.975    46890.975     850.7697     850.7697 
Loop time of 107.656 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.803 ns/day, 29.904 hours/ns, 9.289 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.17     | 107.17     | 107.17     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13072    | 0.13072    | 0.13072    |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31662    | 0.31662    | 0.31662    |   0.0 |  0.29
Other   |            | 0.04023    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794810 ave 794810 max 794810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794810
Ave neighs/atom = 198.702
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
46933.469919642

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0