67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_60.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 = 60 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: 60 6000
|
|
main_MD> Size of nv and nvoiz: 60 6000
|
|
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 = 60
|
|
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> 3.7260178672507041E-002 -1.4418229358756680E-002 4.6272069231875438E-003 initial drift of cluster / NP1 for coalescence
|
|
init> 0.28960345599594034 0.29069595779364837 0.28733487565060128 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8534067712265747E-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) -0.24653 -0.64818 -0.20044
|
|
force_rgl> df(natom) -2.07996 0.37281 -0.86119
|
|
preparo> THERMALIZATION PROCESS AT 298.00885774380237
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -149.81843057092158 2.6525801592593927 -152.47101073018098 3.7918434503756701E-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) -0.89506 -0.24946 -1.49514
|
|
force_rgl> df(natom) 2.82253 1.90887 3.59074
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -149.8178636 -152.5444094 2.7265458 -149.8190337 1.7735 343.6987
|
|
10.0000 -149.8181653 -152.1821178 2.3639525 -149.8190115 1.7735 343.2164
|
|
15.0000 -149.8188791 -152.4869983 2.6681192 -149.8188877 1.7735 344.0562
|
|
20.0000 -149.8177671 -152.1683875 2.3506204 -149.8188414 1.7735 343.1556
|
|
25.0000 -149.8180947 -152.2874879 2.4693932 -149.8187855 1.7735 343.1432
|
|
30.0000 -149.8175562 -151.9868899 2.1693337 -149.8188445 1.7735 342.5176
|
|
35.0000 -149.8203815 -152.6092030 2.7888215 -149.8188907 1.7735 341.3929
|
|
40.0000 -149.8187610 -152.4771675 2.6584065 -149.8187936 1.7735 342.3557
|
|
45.0000 -149.8168450 -151.9127230 2.0958780 -149.8189464 1.7735 343.1731
|
|
50.0000 -149.8194368 -152.4933945 2.6739577 -149.8189373 1.7735 343.5629
|
|
55.0000 -155.3082691 -155.3082691 0.0000000 -155.2461007 1.4194 3.8897
|
|
60.0000 -155.3082691 -155.3082691 0.0000000 -155.3082691 1.4153 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -155.30826905712479 1.1269906927181568E-023
|