72 lines
4.9 KiB
Plaintext
72 lines
4.9 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_92.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 = 92 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: 92 9200
|
|
main_MD> Size of nv and nvoiz: 92 9200
|
|
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 = 92
|
|
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> 4.5521001601827968E-002 -9.5785066514746681E-003 6.9168665082646644E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.30176841180476915 0.31676708408248239 0.30192036240204595 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.5689770256610428E-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) -8.14974 4.96854 -0.32789
|
|
force_rgl> df(natom) -1.70244 1.05366 -2.67688
|
|
preparo> THERMALIZATION PROCESS AT 1098.2702936724900
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -209.95204117715696 12.648060728956418 -222.60010190611337 6.3570976511257565E-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) -1.41856 -2.28257 -3.06728
|
|
force_rgl> df(natom) -5.70865 -9.28630 -1.59339
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -209.9506898 -222.8650044 12.9143146 -209.9515381 3.0152 1002.9107
|
|
10.0000 -209.9503963 -222.9206591 12.9702629 -209.9519941 3.0152 1028.6353
|
|
15.0000 -209.9465637 -221.4390640 11.4925003 -209.9513185 3.0152 1000.1905
|
|
20.0000 -209.9502964 -222.8330421 12.8827457 -209.9519839 3.0152 1024.3180
|
|
25.0000 -209.9520695 -222.3732934 12.4212239 -209.9520172 3.0152 1034.8146
|
|
30.0000 -209.9506566 -221.0016403 11.0509837 -209.9517081 3.0152 1022.5312
|
|
35.0000 -209.9520703 -221.5592732 11.6072029 -209.9517013 3.0152 1006.7771
|
|
40.0000 -209.9553752 -221.9073061 11.9519309 -209.9516416 3.0152 1021.4401
|
|
45.0000 -209.9516188 -221.7502087 11.7985899 -209.9519499 3.0152 1012.7506
|
|
50.0000 -209.9509228 -221.6896105 11.7386877 -209.9520115 3.0152 1013.8835
|
|
55.0000 -238.5396444 -238.5417930 0.0021486 -237.4399561 1.6664 17.2320
|
|
60.0000 -238.7882554 -238.7915781 0.0033227 -238.6527224 1.6069 0.3592
|
|
65.0000 -238.9916941 -238.9932292 0.0015351 -238.9370267 1.5929 0.2824
|
|
70.0000 -239.1476053 -239.1476991 0.0000938 -239.0936388 1.5852 0.2903
|
|
75.0000 -239.1568469 -239.1568573 0.0000103 -239.1534908 1.5823 0.0130
|
|
80.0000 -239.1570248 -239.1570248 0.0000000 -239.1569938 1.5821 0.0002
|
|
85.0000 -239.1570253 -239.1570253 0.0000000 -239.1570252 1.5821 0.0000
|
|
85.000000000000000 QUENCHING END FOR TPAR<TMIN -239.15702530752537 8.5636957051981738E-009
|