69 lines
4.6 KiB
Plaintext
69 lines
4.6 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_20.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 20 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 20 2000
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main_MD> Size of nv and nvoiz: 20 2000
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 20
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> -8.4707561651332239E-002 -6.9838645691457660E-002 8.3457377505922643E-003 initial drift of cluster / NP1 for coalescence
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init> 0.37453726065292298 0.38197812476859372 0.28842550939081724 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6059289320911239E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.32898 -0.32964 -2.57482
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force_rgl> df(natom) 1.11589 4.00158 -0.13420
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preparo> THERMALIZATION PROCESS AT 1127.7274601755842
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -42.571522961188201 2.9478577715834757 -45.519380732771680 5.0976741594688062E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.22253 11.55722 4.06776
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force_rgl> df(natom) 0.22865 1.42109 0.22232
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -42.5699364 -45.6223097 3.0523733 -42.5706618 2.2298 1045.1355
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10.0000 -42.5712321 -45.3371423 2.7659102 -42.5707437 2.2298 1065.5030
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15.0000 -42.5712649 -45.4903004 2.9190355 -42.5707870 2.2298 1051.0344
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20.0000 -42.5725588 -45.0973607 2.5248019 -42.5706841 2.2298 1047.0783
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25.0000 -42.5700724 -45.0999693 2.5298969 -42.5708572 2.2298 1089.6983
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30.0000 -42.5710841 -45.2268351 2.6557509 -42.5708735 2.2298 1053.6860
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35.0000 -42.5705021 -45.4005304 2.8300283 -42.5708023 2.2298 1057.2439
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40.0000 -42.5722188 -46.1746933 3.6024745 -42.5706900 2.2298 1034.1878
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45.0000 -42.5716052 -45.4470400 2.8754347 -42.5709869 2.2298 1084.6786
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50.0000 -42.5727110 -44.9002839 2.3275728 -42.5705716 2.2298 1018.3021
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55.0000 -47.8082623 -47.8093550 0.0010927 -47.6181733 1.5448 15.2796
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60.0000 -47.9230760 -47.9231717 0.0000957 -47.8900794 1.5078 0.8996
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65.0000 -48.1459419 -48.1459420 0.0000001 -48.0155978 1.4908 1.7635
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70.0000 -48.1459422 -48.1459422 0.0000000 -48.1459422 1.4731 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -48.145942209328098 2.8359958406576389E-017
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