71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_45.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 = 45 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: 45 4500
|
|
main_MD> Size of nv and nvoiz: 45 4500
|
|
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 = 45
|
|
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> -2.3556899085195464E-002 -1.5389841792329642E-002 -1.8307564980560187E-003 initial drift of cluster / NP1 for coalescence
|
|
init> 0.31363215629176600 0.31665720142759268 0.29931612213189601 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.5931191973533325E-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) 3.62171 1.55095 -0.51789
|
|
force_rgl> df(natom) 1.22757 4.22975 4.00410
|
|
preparo> THERMALIZATION PROCESS AT 1117.5089772019212
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -96.323476595400791 8.3196810433988642 -104.64315763879965 6.2066247099591655E-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) 1.03672 2.44080 1.83766
|
|
force_rgl> df(natom) 1.56600 -1.24814 3.08256
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -96.3177440 -103.0590387 6.7412948 -96.3210470 2.8794 1207.8881
|
|
10.0000 -96.3246020 -104.4064365 8.0818346 -96.3211653 2.8794 1206.9822
|
|
15.0000 -96.3199848 -102.7458116 6.4258268 -96.3208294 2.8794 1219.5297
|
|
20.0000 -96.3193950 -104.8030315 8.4836365 -96.3212145 2.8794 1202.0778
|
|
25.0000 -96.3179162 -103.3950273 7.0771111 -96.3208964 2.8794 1205.8836
|
|
30.0000 -96.3210816 -103.3045050 6.9834234 -96.3213486 2.8794 1204.4753
|
|
35.0000 -96.3221123 -105.0599973 8.7378851 -96.3211710 2.8794 1224.6691
|
|
40.0000 -96.3196786 -102.6556734 6.3359949 -96.3211617 2.8794 1216.0139
|
|
45.0000 -96.3215319 -104.3264379 8.0049060 -96.3210942 2.8794 1231.0193
|
|
50.0000 -96.3218921 -103.8179768 7.4960847 -96.3209766 2.8794 1201.7346
|
|
55.0000 -113.2115525 -113.2585240 0.0469715 -112.1638720 1.6272 21.9003
|
|
60.0000 -113.4113609 -113.4127189 0.0013580 -113.3559224 1.5329 0.4849
|
|
65.0000 -113.4484998 -113.4485244 0.0000246 -113.4366188 1.5266 0.0912
|
|
70.0000 -113.5183478 -113.5186949 0.0003471 -113.4676418 1.5241 0.2700
|
|
75.0000 -113.5204050 -113.5204051 0.0000001 -113.5202121 1.5200 0.0042
|
|
80.0000 -113.5204064 -113.5204064 0.0000000 -113.5204062 1.5199 0.0000
|
|
80.000000000000000 QUENCHING END FOR TPAR<TMIN -113.52040643084381 5.7179301312276284E-008
|