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_91.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 = 91 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: 91 9100
|
|
main_MD> Size of nv and nvoiz: 91 9100
|
|
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 = 91
|
|
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> 0.15260491260303624 6.7490297339462046E-002 -6.9925280058478881E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.31928471096677952 0.33771567716077744 0.30448126314789620 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8964435080456206E-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) 0.19506 -1.25795 0.00085
|
|
force_rgl> df(natom) 0.67882 -3.37325 0.05856
|
|
preparo> THERMALIZATION PROCESS AT 311.73306363029650
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -232.90807834765442 2.9705520808836283 -235.87863042853806 3.6979609137287707E-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) 3.67502 2.83044 2.40064
|
|
force_rgl> df(natom) 1.02346 1.86236 1.20051
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -232.9083571 -235.9011620 2.9928048 -232.9090623 1.7567 275.5868
|
|
10.0000 -232.9095867 -236.1705631 3.2609765 -232.9090997 1.7567 275.7763
|
|
15.0000 -232.9084912 -235.8247191 2.9162279 -232.9090843 1.7567 275.7520
|
|
20.0000 -232.9084798 -235.9837987 3.0753189 -232.9091324 1.7567 275.5532
|
|
25.0000 -232.9104595 -236.3384154 3.4279559 -232.9090998 1.7567 274.8904
|
|
30.0000 -232.9084159 -236.1659201 3.2575041 -232.9091484 1.7567 276.1481
|
|
35.0000 -232.9081253 -235.7748089 2.8666836 -232.9090994 1.7567 275.1695
|
|
40.0000 -232.9087289 -236.0263700 3.1176411 -232.9092436 1.7567 275.6952
|
|
45.0000 -232.9089342 -235.8574982 2.9485641 -232.9091730 1.7567 275.2059
|
|
50.0000 -232.9105055 -236.5605807 3.6500752 -232.9091420 1.7567 276.4284
|
|
55.0000 -239.5402449 -239.5402449 0.0000000 -239.4717115 1.4323 2.7367
|
|
60.0000 -239.5402449 -239.5402449 0.0000000 -239.5402449 1.4289 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -239.54024486650476 4.4454358819707954E-014
|