68 lines
4.5 KiB
Plaintext
68 lines
4.5 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: quenching
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoQuench_88.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 88 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 50
|
|
main_MD> Size of nv and nvoiz: 88 8800
|
|
main_MD> Size of nv and nvoiz: 88 8800
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 88
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> 0.14222285067547347 6.6568981037143260E-002 -5.7274394215563712E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.32345947813560161 0.33715959613613028 0.30247883930010483 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9355495503022896E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.35865 -2.20520 -1.32442
|
|
force_rgl> df(natom) 1.21749 -3.10204 2.24912
|
|
preparo> THERMALIZATION PROCESS AT 325.30653748709074
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -223.73963325968353 4.3812674279094397 -228.12090068759298 3.8090483462140763E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for quenching
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.00166 1.76461 1.02761
|
|
force_rgl> df(natom) -0.02195 -0.80412 -0.67956
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -223.7376812 -227.2078731 3.4701919 -223.7380458 1.8126 315.5624
|
|
10.0000 -223.7374098 -227.3459129 3.6085032 -223.7381231 1.8126 317.3201
|
|
15.0000 -223.7373147 -227.2920147 3.5547000 -223.7379901 1.8126 316.6721
|
|
20.0000 -223.7376881 -227.1954119 3.4577238 -223.7379990 1.8126 315.9184
|
|
25.0000 -223.7376502 -227.5355308 3.7978806 -223.7379948 1.8126 316.5338
|
|
30.0000 -223.7377807 -227.2814388 3.5436581 -223.7381298 1.8126 316.5606
|
|
35.0000 -223.7376298 -227.1993419 3.4617121 -223.7380477 1.8126 317.2323
|
|
40.0000 -223.7378426 -227.2205662 3.4827235 -223.7380363 1.8126 317.3472
|
|
45.0000 -223.7380035 -227.3973902 3.6593867 -223.7379426 1.8126 317.2900
|
|
50.0000 -223.7375955 -227.1140297 3.3764343 -223.7379921 1.8126 315.0784
|
|
55.0000 -231.1430201 -231.1430378 0.0000178 -230.9865979 1.4463 3.9120
|
|
60.0000 -231.1430991 -231.1430991 0.0000000 -231.1430935 1.4384 0.0001
|
|
65.0000 -231.1430991 -231.1430991 0.0000000 -231.1430991 1.4384 0.0000
|
|
65.000000000000000 QUENCHING END FOR TPAR<TMIN -231.14309914632253 6.7663419609967438E-015
|