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_67.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 = 67 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: 67 6700
|
|
main_MD> Size of nv and nvoiz: 67 6700
|
|
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 = 67
|
|
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> 4.8593205322025823E-002 -7.0424729800757147E-002 -0.11672021555698162 initial drift of cluster / NP1 for coalescence
|
|
init> 0.35375878126746196 0.35143079378370479 0.32289661746038562 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8346534378327240E-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) 1.67893 1.12938 0.16078
|
|
force_rgl> df(natom) -0.65991 1.37054 0.79871
|
|
preparo> THERMALIZATION PROCESS AT 292.01991210357784
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -169.82917640556644 2.4368010242567686 -172.26597742982321 3.5933643817591892E-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) 0.90589 1.29468 0.67998
|
|
force_rgl> df(natom) 1.42711 0.86980 0.30766
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -169.8276748 -172.0107919 2.1831171 -169.8276712 1.6866 269.5961
|
|
10.0000 -169.8275308 -172.1832636 2.3557328 -169.8277532 1.6866 270.3142
|
|
15.0000 -169.8279073 -172.4622232 2.6343159 -169.8277776 1.6866 270.2044
|
|
20.0000 -169.8284885 -172.2596598 2.4311713 -169.8277295 1.6866 269.2274
|
|
25.0000 -169.8268746 -171.9640886 2.1372140 -169.8277249 1.6866 270.0926
|
|
30.0000 -169.8278894 -172.2428940 2.4150046 -169.8277374 1.6866 269.7816
|
|
35.0000 -169.8285083 -172.3185449 2.4900366 -169.8277290 1.6866 269.5355
|
|
40.0000 -169.8275890 -172.2753336 2.4477447 -169.8277407 1.6866 269.6888
|
|
45.0000 -169.8274577 -172.0139035 2.1864458 -169.8277933 1.6866 270.1846
|
|
50.0000 -169.8274653 -172.1415122 2.3140469 -169.8278000 1.6866 270.1522
|
|
55.0000 -174.5869466 -174.5869466 0.0000000 -174.5406548 1.4009 2.8263
|
|
60.0000 -174.5869466 -174.5869466 0.0000000 -174.5869466 1.3981 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -174.58694657463340 2.4059757832647526E-018
|