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_90.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 = 90 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: 90 9000
|
|
main_MD> Size of nv and nvoiz: 90 9000
|
|
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 = 90
|
|
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> 0.14521918029821959 7.5389957252588305E-002 -6.1316135066397076E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.31786835607367481 0.33578925254005726 0.30111970694196738 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9942158368472414E-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) 0.48887 -0.48739 1.30987
|
|
force_rgl> df(natom) -0.69779 -1.72330 0.63258
|
|
preparo> THERMALIZATION PROCESS AT 345.61640955742223
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -228.15847328553895 4.3457954650470070 -232.50426875058596 3.9112198259013960E-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) 0.40471 -1.22910 -0.56772
|
|
force_rgl> df(natom) -0.46144 -0.37704 -1.04386
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -228.1562711 -232.3178304 4.1615592 -228.1556563 1.8595 357.1525
|
|
10.0000 -228.1561458 -232.3155019 4.1593561 -228.1554527 1.8595 351.4744
|
|
15.0000 -228.1545408 -232.1084612 3.9539204 -228.1555526 1.8595 355.6967
|
|
20.0000 -228.1561954 -232.3064203 4.1502250 -228.1555040 1.8595 354.7018
|
|
25.0000 -228.1549071 -232.3247814 4.1698742 -228.1555173 1.8595 351.8632
|
|
30.0000 -228.1551444 -232.2231356 4.0679912 -228.1555393 1.8595 355.7645
|
|
35.0000 -228.1549611 -232.1992846 4.0443234 -228.1555733 1.8595 352.5149
|
|
40.0000 -228.1558344 -232.5574874 4.4016529 -228.1556419 1.8595 356.6111
|
|
45.0000 -228.1548421 -231.9952448 3.8404027 -228.1555951 1.8595 357.8167
|
|
50.0000 -228.1546962 -232.1100891 3.9553928 -228.1554734 1.8595 352.5103
|
|
55.0000 -236.5480919 -236.5481079 0.0000161 -236.4157144 1.4482 4.1090
|
|
60.0000 -236.5481936 -236.5481936 0.0000000 -236.5481817 1.4416 0.0001
|
|
65.0000 -236.5481936 -236.5481936 0.0000000 -236.5481936 1.4416 0.0000
|
|
65.000000000000000 QUENCHING END FOR TPAR<TMIN -236.54819361408789 4.9478755786335964E-011
|