77 lines
5.4 KiB
Plaintext
77 lines
5.4 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_93.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 = 93 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: 93 9300
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main_MD> Size of nv and nvoiz: 93 9300
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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 = 93
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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> 3.8660077341446934E-002 -1.8657483127129053E-002 6.8791124871780171E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30285424008947487 0.32094434527796079 0.29868702026054206 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7269720579823353E-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) 8.76926 1.51325 -1.70731
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force_rgl> df(natom) -1.77298 6.07242 6.61678
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preparo> THERMALIZATION PROCESS AT 1202.8176210697534
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -203.45960324121370 17.089175624399868 -220.54877886561357 7.2644485229062937E-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) -2.91367 0.57546 -2.48667
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force_rgl> df(natom) -0.38053 1.50402 0.00497
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -203.4610800 -219.5378954 16.0768154 -203.4572580 3.4537 1252.2486
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10.0000 -203.4632221 -219.3662259 15.9030038 -203.4577023 3.4536 1261.8456
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15.0000 -203.4616035 -217.5923927 14.1307892 -203.4578080 3.4536 1251.5505
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20.0000 -203.4606966 -218.9770738 15.5163772 -203.4572036 3.4537 1247.3354
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25.0000 -203.4599590 -220.5148407 17.0548816 -203.4573745 3.4537 1272.1998
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30.0000 -203.4547854 -218.0806425 14.6258571 -203.4573867 3.4537 1297.7700
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35.0000 -203.4544847 -218.6279779 15.1734931 -203.4577656 3.4536 1281.0085
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40.0000 -203.4668948 -220.8857716 17.4188768 -203.4578245 3.4536 1280.4986
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45.0000 -203.4619195 -219.6442853 16.1823658 -203.4579538 3.4536 1322.0167
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50.0000 -203.4496537 -218.1372743 14.6876205 -203.4575055 3.4536 1275.7926
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55.0000 -239.5276160 -239.5335359 0.0059199 -237.7025901 1.7853 23.1304
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60.0000 -239.6706241 -239.6719444 0.0013204 -239.6213940 1.6919 0.1882
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65.0000 -239.9963698 -239.9966979 0.0003281 -239.8775796 1.6794 0.4735
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70.0000 -240.0176083 -240.0183680 0.0007598 -240.0041575 1.6732 0.0305
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75.0000 -240.3782457 -240.3861296 0.0078839 -240.2310832 1.6622 0.5988
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80.0000 -241.1471023 -241.2693744 0.1222722 -240.7600464 1.6364 1.3521
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85.0000 -241.8760410 -241.8810604 0.0050194 -241.7473783 1.5883 0.8336
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90.0000 -242.0308709 -242.0312704 0.0003995 -241.9904503 1.5765 0.2121
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95.0000 -242.0466747 -242.0466916 0.0000170 -242.0423229 1.5739 0.0205
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100.0000 -242.0468982 -242.0468992 0.0000010 -242.0468469 1.5737 0.0003
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105.0000 -242.0469182 -242.0469184 0.0000002 -242.0469106 1.5737 0.0000
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110.0000 -242.0469241 -242.0469242 0.0000001 -242.0469218 1.5737 0.0000
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110.00000000000000 QUENCHING END FOR TPAR<TMIN -242.04692414101729 4.2812113561583298E-006
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