# 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 3.639087408781052*${_u_distance}
variable latticeconst_converted equal 3.639087408781052*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63908740878105
Lattice spacing in x,y,z = 3.63909 3.63909 3.63909
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000737906 secs

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

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000
pair_coeff * * Cu 
#=== END kim_interactions ====================================


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 48192.2786878204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2786878204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2786878204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2786878204/(1*1*${_u_distance})
variable      V0_metal equal 48192.2786878204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48192.2786878204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48192.2786878204 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      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   -12980.932   -12980.932   -13132.465   -13132.465       293.15       293.15    48192.279    48192.279    3358.5556    3358.5556 
    1000   -12818.327   -12818.327   -12973.308   -12973.308    299.82107    299.82107    48703.257    48703.257   -1032.3852   -1032.3852 
Loop time of 49.416 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.748 ns/day, 13.727 hours/ns, 20.236 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.866     | 48.866     | 48.866     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14475    | 0.14475    | 0.14475    |   0.0 |  0.29
Output  | 0.02402    | 0.02402    | 0.02402    |   0.0 |  0.05
Modify  | 0.32917    | 0.32917    | 0.32917    |   0.0 |  0.67
Other   |            | 0.05174    |            |       |  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   -12818.327   -12818.327   -12973.308   -12973.308    299.82107    299.82107    48703.257    48703.257   -1032.3852   -1032.3852 
    2000    -12830.57    -12830.57   -12975.259   -12975.259    279.91169    279.91169    48635.492    48635.492    385.19478    385.19478 
Loop time of 50.8748 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.698 ns/day, 14.132 hours/ns, 19.656 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.45      | 50.45      | 50.45      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12468    | 0.12468    | 0.12468    |   0.0 |  0.25
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.27721    | 0.27721    | 0.27721    |   0.0 |  0.54
Other   |            | 0.02245    |            |       |  0.04

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 = 1278472
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 = 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    -12830.57    -12830.57   -12975.259   -12975.259    279.91169    279.91169    48635.492    48635.492    385.19478    385.19478 
    3000   -12824.452   -12824.452   -12973.323   -12973.323    287.99999    287.99999    48604.387    48604.387    1455.3033    1455.3033 
Loop time of 50.5588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.709 ns/day, 14.044 hours/ns, 19.779 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.114     | 50.114     | 50.114     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11737    | 0.11737    | 0.11737    |   0.0 |  0.23
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.27626    | 0.27626    | 0.27626    |   0.0 |  0.55
Other   |            | 0.0508     |            |       |  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:  1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278784
Ave neighs/atom = 319.696
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   -12824.452   -12824.452   -12973.323   -12973.323    287.99999    287.99999    48604.387    48604.387    1455.3033    1455.3033 
    4000   -12827.356   -12827.356   -12981.748   -12981.748    298.68097    298.68097    48676.071    48676.071   -1121.5642   -1121.5642 
Loop time of 43.3678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.992 ns/day, 12.047 hours/ns, 23.059 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.922     | 42.922     | 42.922     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082269   | 0.082269   | 0.082269   |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34278    | 0.34278    | 0.34278    |   0.0 |  0.79
Other   |            | 0.02109    |            |       |  0.05

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:  1.27871e+06 ave 1.27871e+06 max 1.27871e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278710
Ave neighs/atom = 319.678
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   -12827.356   -12827.356   -12981.748   -12981.748    298.68097    298.68097    48676.071    48676.071   -1121.5642   -1121.5642 
    5000   -12828.069   -12828.069   -12981.738   -12981.738    297.28437    297.28437    48661.094    48661.094   -368.16985   -368.16985 
Loop time of 47.2054 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.830 ns/day, 13.113 hours/ns, 21.184 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.8       | 46.8       | 46.8       |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096034   | 0.096034   | 0.096034   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23655    | 0.23655    | 0.23655    |   0.0 |  0.50
Other   |            | 0.07309    |            |       |  0.15

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:  1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278982
Ave neighs/atom = 319.745
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 = 289.353386415568, Press = 704.120656682163
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   -12828.069   -12828.069   -12981.738   -12981.738    297.28437    297.28437    48661.094    48661.094   -368.16985   -368.16985 
    6000   -12824.042   -12824.042    -12978.07    -12978.07    297.97679    297.97679    48681.159    48681.159   -954.54898   -954.54898 
Loop time of 48.6993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.774 ns/day, 13.528 hours/ns, 20.534 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    | 48.297     | 48.297     | 48.297     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070206   | 0.070206   | 0.070206   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28425    | 0.28425    | 0.28425    |   0.0 |  0.58
Other   |            | 0.0483     |            |       |  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:  1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278778
Ave neighs/atom = 319.695
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 = 292.614243511718, Press = 7.91935516189068
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   -12824.042   -12824.042    -12978.07    -12978.07    297.97679    297.97679    48681.159    48681.159   -954.54898   -954.54898 
    7000   -12829.155   -12829.155   -12978.924   -12978.924     289.7381     289.7381    48588.532    48588.532    1576.1086    1576.1086 
Loop time of 44.4965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.360 hours/ns, 22.474 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.098     | 44.098     | 44.098     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11191    | 0.11191    | 0.11191    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26569    | 0.26569    | 0.26569    |   0.0 |  0.60
Other   |            | 0.02092    |            |       |  0.05

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:  1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278570
Ave neighs/atom = 319.642
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 = 292.987727981256, Press = 19.3529100135162
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   -12829.155   -12829.155   -12978.924   -12978.924     289.7381     289.7381    48588.532    48588.532    1576.1086    1576.1086 
    8000   -12825.184   -12825.184   -12976.249   -12976.249    292.24728    292.24728     48674.46     48674.46   -718.23468   -718.23468 
Loop time of 49.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.743 ns/day, 13.767 hours/ns, 20.177 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.102     | 49.102     | 49.102     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095489   | 0.095489   | 0.095489   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30343    | 0.30343    | 0.30343    |   0.0 |  0.61
Other   |            | 0.06039    |            |       |  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:  1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278994
Ave neighs/atom = 319.748
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 = 292.90386974316, Press = -5.48508698283617
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   -12825.184   -12825.184   -12976.249   -12976.249    292.24728    292.24728     48674.46     48674.46   -718.23468   -718.23468 
    9000   -12829.161   -12829.161   -12980.672   -12980.672    293.10858    293.10858    48670.358    48670.358   -974.21083   -974.21083 
Loop time of 45.3606 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.905 ns/day, 12.600 hours/ns, 22.046 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.023     | 45.023     | 45.023     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073984   | 0.073984   | 0.073984   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21531    | 0.21531    | 0.21531    |   0.0 |  0.47
Other   |            | 0.04835    |            |       |  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:  1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278648
Ave neighs/atom = 319.662
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 = 292.663161985646, Press = 8.30109740717106
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   -12829.161   -12829.161   -12980.672   -12980.672    293.10858    293.10858    48670.358    48670.358   -974.21083   -974.21083 
   10000   -12824.165   -12824.165   -12977.311   -12977.311     296.2713     296.2713    48653.995    48653.995   -129.36985   -129.36985 
Loop time of 42.0897 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.053 ns/day, 11.692 hours/ns, 23.759 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.755     | 41.755     | 41.755     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095273   | 0.095273   | 0.095273   |   0.0 |  0.23
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.20505    | 0.20505    | 0.20505    |   0.0 |  0.49
Other   |            | 0.03403    |            |       |  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:  1.27904e+06 ave 1.27904e+06 max 1.27904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279042
Ave neighs/atom = 319.76
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 = 292.728109242788, Press = 11.0823666541063
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   -12824.165   -12824.165   -12977.311   -12977.311     296.2713     296.2713    48653.995    48653.995   -129.36985   -129.36985 
   11000   -12829.718   -12829.718   -12980.012   -12980.012    290.75437    290.75437    48591.339    48591.339    1497.1771    1497.1771 
Loop time of 44.4546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.348 hours/ns, 22.495 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.995     | 43.995     | 43.995     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10936    | 0.10936    | 0.10936    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31826    | 0.31826    | 0.31826    |   0.0 |  0.72
Other   |            | 0.03148    |            |       |  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:  1.27867e+06 ave 1.27867e+06 max 1.27867e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278668
Ave neighs/atom = 319.667
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 = 292.794537955459, Press = -1.40904289436182
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   -12829.718   -12829.718   -12980.012   -12980.012    290.75437    290.75437    48591.339    48591.339    1497.1771    1497.1771 
   12000    -12823.54    -12823.54   -12974.259   -12974.259    291.57533    291.57533     48680.93     48680.93   -844.22558   -844.22558 
Loop time of 40.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.154 ns/day, 11.141 hours/ns, 24.933 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.829     | 39.829     | 39.829     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071291   | 0.071291   | 0.071291   |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18551    | 0.18551    | 0.18551    |   0.0 |  0.46
Other   |            | 0.02115    |            |       |  0.05

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:  1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278958
Ave neighs/atom = 319.74
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 = 292.710854687062, Press = 3.31486202168204
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    -12823.54    -12823.54   -12974.259   -12974.259    291.57533    291.57533     48680.93     48680.93   -844.22558   -844.22558 
   13000   -12828.903   -12828.903   -12979.855   -12979.855    292.02709    292.02709     48650.53     48650.53   -158.67558   -158.67558 
Loop time of 37.8875 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.280 ns/day, 10.524 hours/ns, 26.394 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.525     | 37.525     | 37.525     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083629   | 0.083629   | 0.083629   |   0.0 |  0.22
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.24526    | 0.24526    | 0.24526    |   0.0 |  0.65
Other   |            | 0.03392    |            |       |  0.09

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 = 292.706001539239, Press = 2.57715041801634
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   -12828.903   -12828.903   -12979.855   -12979.855    292.02709    292.02709     48650.53     48650.53   -158.67558   -158.67558 
   14000   -12827.095   -12827.095   -12975.086   -12975.086    286.29777    286.29777    48654.853    48654.853      19.3393      19.3393 
Loop time of 38.0712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.269 ns/day, 10.575 hours/ns, 26.267 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.719     | 37.719     | 37.719     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10801    | 0.10801    | 0.10801    |   0.0 |  0.28
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.22367    | 0.22367    | 0.22367    |   0.0 |  0.59
Other   |            | 0.02075    |            |       |  0.05

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:  1.2789e+06 ave 1.2789e+06 max 1.2789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278902
Ave neighs/atom = 319.726
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 = 292.700325758044, Press = -1.80984801591646
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   -12827.095   -12827.095   -12975.086   -12975.086    286.29777    286.29777    48654.853    48654.853      19.3393      19.3393 
   15000   -12824.326   -12824.326    -12977.21    -12977.21    295.76462    295.76462    48757.276    48757.276    -3096.229    -3096.229 
Loop time of 36.6443 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.358 ns/day, 10.179 hours/ns, 27.289 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.336     | 36.336     | 36.336     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11792    | 0.11792    | 0.11792    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16898    | 0.16898    | 0.16898    |   0.0 |  0.46
Other   |            | 0.02136    |            |       |  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:  1.27852e+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 = 292.627671984377, Press = 3.78233427755822
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   -12824.326   -12824.326    -12977.21    -12977.21    295.76462    295.76462    48757.276    48757.276    -3096.229    -3096.229 
   16000   -12830.304   -12830.304   -12979.401   -12979.401     288.4392     288.4392    48598.394    48598.394    1127.3889    1127.3889 
Loop time of 37.5701 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.300 ns/day, 10.436 hours/ns, 26.617 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.182     | 37.182     | 37.182     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11487    | 0.11487    | 0.11487    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24543    | 0.24543    | 0.24543    |   0.0 |  0.65
Other   |            | 0.02821    |            |       |  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:  1.27837e+06 ave 1.27837e+06 max 1.27837e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278370
Ave neighs/atom = 319.592
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 = 292.541981937687, Press = 5.08028570225043
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   -12830.304   -12830.304   -12979.401   -12979.401     288.4392     288.4392    48598.394    48598.394    1127.3889    1127.3889 
   17000   -12829.838   -12829.838   -12978.467   -12978.467    287.53358    287.53358     48624.19     48624.19    466.26168    466.26168 
Loop time of 36.6734 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.356 ns/day, 10.187 hours/ns, 27.268 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.386     | 36.386     | 36.386     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087793   | 0.087793   | 0.087793   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17874    | 0.17874    | 0.17874    |   0.0 |  0.49
Other   |            | 0.02097    |            |       |  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:  1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278990
Ave neighs/atom = 319.748
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 = 292.596191151917, Press = 2.01668307742526
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   -12829.838   -12829.838   -12978.467   -12978.467    287.53358    287.53358     48624.19     48624.19    466.26168    466.26168 
   18000   -12824.706   -12824.706   -12976.632   -12976.632    293.91181    293.91181    48630.965    48630.965    560.39717    560.39717 
Loop time of 34.7357 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.487 ns/day, 9.649 hours/ns, 28.789 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.447     | 34.447     | 34.447     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082297   | 0.082297   | 0.082297   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18525    | 0.18525    | 0.18525    |   0.0 |  0.53
Other   |            | 0.0209     |            |       |  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:  1.27891e+06 ave 1.27891e+06 max 1.27891e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278910
Ave neighs/atom = 319.728
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 = 292.555360532283, Press = 0.825168528444564
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   -12824.706   -12824.706   -12976.632   -12976.632    293.91181    293.91181    48630.965    48630.965    560.39717    560.39717 
   19000   -12828.108   -12828.108   -12981.748   -12981.748    297.22818    297.22818    48681.643    48681.643    -1379.348    -1379.348 
Loop time of 34.3137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.518 ns/day, 9.532 hours/ns, 29.143 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34         | 34         | 34         |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071296   | 0.071296   | 0.071296   |   0.0 |  0.21
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.20859    | 0.20859    | 0.20859    |   0.0 |  0.61
Other   |            | 0.03419    |            |       |  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:  1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278650
Ave neighs/atom = 319.663
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.589935985587, Press = 1.79271515935613
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   -12828.108   -12828.108   -12981.748   -12981.748    297.22818    297.22818    48681.643    48681.643    -1379.348    -1379.348 
   20000   -12825.877   -12825.877   -12977.318   -12977.318    292.97191    292.97191    48657.974    48657.974   -513.28608   -513.28608 
Loop time of 34.1445 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.530 ns/day, 9.485 hours/ns, 29.287 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.856     | 33.856     | 33.856     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082443   | 0.082443   | 0.082443   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17568    | 0.17568    | 0.17568    |   0.0 |  0.51
Other   |            | 0.03009    |            |       |  0.09

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:  1.27876e+06 ave 1.27876e+06 max 1.27876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278764
Ave neighs/atom = 319.691
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 = 292.708723534753, Press = 5.11430801435767
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   -12825.877   -12825.877   -12977.318   -12977.318    292.97191    292.97191    48657.974    48657.974   -513.28608   -513.28608 
   21000   -12822.897   -12822.897   -12977.582   -12977.582    299.24807    299.24807    48582.349    48582.349    1923.5166    1923.5166 
Loop time of 32.9548 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.622 ns/day, 9.154 hours/ns, 30.345 timesteps/s
87.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.669     | 32.669     | 32.669     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068985   | 0.068985   | 0.068985   |   0.0 |  0.21
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19565    | 0.19565    | 0.19565    |   0.0 |  0.59
Other   |            | 0.02105    |            |       |  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:  1.27884e+06 ave 1.27884e+06 max 1.27884e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278840
Ave neighs/atom = 319.71
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.742882764097, Press = 2.95301309636388
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   -12822.897   -12822.897   -12977.582   -12977.582    299.24807    299.24807    48582.349    48582.349    1923.5166    1923.5166 
   22000   -12828.747   -12828.747   -12979.122   -12979.122    290.91082    290.91082    48661.393    48661.393   -448.95851   -448.95851 
Loop time of 34.0113 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.540 ns/day, 9.448 hours/ns, 29.402 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.724     | 33.724     | 33.724     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081748   | 0.081748   | 0.081748   |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18487    | 0.18487    | 0.18487    |   0.0 |  0.54
Other   |            | 0.02099    |            |       |  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:  1.27892e+06 ave 1.27892e+06 max 1.27892e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278920
Ave neighs/atom = 319.73
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 = 292.788200636527, Press = -0.30037395382726
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   -12828.747   -12828.747   -12979.122   -12979.122    290.91082    290.91082    48661.393    48661.393   -448.95851   -448.95851 
   23000   -12820.051   -12820.051   -12975.084   -12975.084    299.92267    299.92267    48679.748    48679.748   -632.56632   -632.56632 
Loop time of 35.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.466 ns/day, 9.733 hours/ns, 28.539 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.725     | 34.725     | 34.725     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083832   | 0.083832   | 0.083832   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20973    | 0.20973    | 0.20973    |   0.0 |  0.60
Other   |            | 0.02115    |            |       |  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:  1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278742
Ave neighs/atom = 319.685
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 = 292.850928668876, Press = 2.00578113625845
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   -12820.051   -12820.051   -12975.084   -12975.084    299.92267    299.92267    48679.748    48679.748   -632.56632   -632.56632 
   24000   -12826.789   -12826.789    -12978.85    -12978.85     294.1707     294.1707     48621.07     48621.07     605.7907     605.7907 
Loop time of 33.7969 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.388 hours/ns, 29.589 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.492     | 33.492     | 33.492     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079681   | 0.079681   | 0.079681   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20402    | 0.20402    | 0.20402    |   0.0 |  0.60
Other   |            | 0.02092    |            |       |  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:  1.27866e+06 ave 1.27866e+06 max 1.27866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278662
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 = 292.91202352172, Press = 3.65078343336929
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   -12826.789   -12826.789    -12978.85    -12978.85     294.1707     294.1707     48621.07     48621.07     605.7907     605.7907 
   25000   -12826.812   -12826.812   -12976.867   -12976.867    290.29145    290.29145    48625.925    48625.925    562.15405    562.15405 
Loop time of 33.9093 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.419 hours/ns, 29.490 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.613     | 33.613     | 33.613     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072991   | 0.072991   | 0.072991   |   0.0 |  0.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18926    | 0.18926    | 0.18926    |   0.0 |  0.56
Other   |            | 0.03388    |            |       |  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:  1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278964
Ave neighs/atom = 319.741
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 = 292.893510104484, Press = -0.343744427573734
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   -12826.812   -12826.812   -12976.867   -12976.867    290.29145    290.29145    48625.925    48625.925    562.15405    562.15405 
   26000   -12827.131   -12827.131   -12977.451   -12977.451    290.80452    290.80452    48737.867    48737.867   -2452.2063   -2452.2063 
Loop time of 34.4286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.510 ns/day, 9.564 hours/ns, 29.046 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.099     | 34.099     | 34.099     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069342   | 0.069342   | 0.069342   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22606    | 0.22606    | 0.22606    |   0.0 |  0.66
Other   |            | 0.03422    |            |       |  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:  1.27864e+06 ave 1.27864e+06 max 1.27864e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278642
Ave neighs/atom = 319.661
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 = 292.924344414638, Press = 1.01944840532373
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 
   26000   -12827.131   -12827.131   -12977.451   -12977.451    290.80452    290.80452    48737.867    48737.867   -2452.2063   -2452.2063 
   27000   -12822.981   -12822.981   -12976.677   -12976.677    297.33508    297.33508    48637.187    48637.187    326.39999    326.39999 
Loop time of 33.8302 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.554 ns/day, 9.397 hours/ns, 29.559 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.564     | 33.564     | 33.564     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082265   | 0.082265   | 0.082265   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16268    | 0.16268    | 0.16268    |   0.0 |  0.48
Other   |            | 0.02104    |            |       |  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:  1.27842e+06 ave 1.27842e+06 max 1.27842e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278416
Ave neighs/atom = 319.604
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 = 292.958273246687, Press = 3.08856574711722
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 
   27000   -12822.981   -12822.981   -12976.677   -12976.677    297.33508    297.33508    48637.187    48637.187    326.39999    326.39999 
   28000   -12826.345   -12826.345   -12978.146   -12978.146     293.6698     293.6698    48645.534    48645.534    20.295675    20.295675 
Loop time of 33.8466 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.553 ns/day, 9.402 hours/ns, 29.545 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.578     | 33.578     | 33.578     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069789   | 0.069789   | 0.069789   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17753    | 0.17753    | 0.17753    |   0.0 |  0.52
Other   |            | 0.02117    |            |       |  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:  1.27876e+06 ave 1.27876e+06 max 1.27876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278762
Ave neighs/atom = 319.69
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 = 292.974972572277, Press = 1.16857518772006
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 
   28000   -12826.345   -12826.345   -12978.146   -12978.146     293.6698     293.6698    48645.534    48645.534    20.295675    20.295675 
   29000   -12822.937   -12822.937   -12975.343   -12975.343    294.83867    294.83867    48640.084    48640.084    467.37378    467.37378 
Loop time of 31.0413 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.783 ns/day, 8.623 hours/ns, 32.215 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.786     | 30.786     | 30.786     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070438   | 0.070438   | 0.070438   |   0.0 |  0.23
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.16399    | 0.16399    | 0.16399    |   0.0 |  0.53
Other   |            | 0.02092    |            |       |  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:  1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278952
Ave neighs/atom = 319.738
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 = 293.07475836428, Press = 2.03881471497715
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 
   29000   -12822.937   -12822.937   -12975.343   -12975.343    294.83867    294.83867    48640.084    48640.084    467.37378    467.37378 
   30000    -12826.67    -12826.67   -12977.496   -12977.496    291.78357    291.78357    48634.742    48634.742    337.59066    337.59066 
Loop time of 31.2973 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.761 ns/day, 8.694 hours/ns, 31.952 timesteps/s
93.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.028     | 31.028     | 31.028     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082019   | 0.082019   | 0.082019   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16644    | 0.16644    | 0.16644    |   0.0 |  0.53
Other   |            | 0.02101    |            |       |  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:  1.27875e+06 ave 1.27875e+06 max 1.27875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278746
Ave neighs/atom = 319.687
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48646.3147174253

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0