70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_55.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 = 55 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: 55 5500
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main_MD> Size of nv and nvoiz: 55 5500
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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 = 55
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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> 1.3214643174617244E-002 -3.6953410753737870E-002 -9.3692011970034625E-004 initial drift of cluster / NP1 for coalescence
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init> 0.29761677254658708 0.28863744001379871 0.30704932587591982 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6787193927347618E-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) -2.38687 0.65342 2.83314
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force_rgl> df(natom) 3.38226 -0.14005 -0.92789
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preparo> THERMALIZATION PROCESS AT 1171.9990509106347
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -120.81972948804363 6.9116192779431520 -127.73134876598678 6.1638725914804691E-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) 0.66589 0.14824 1.57068
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force_rgl> df(natom) -0.16213 1.38120 -0.29134
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -120.8143052 -129.1884503 8.3741450 -120.8170230 2.8649 1123.1206
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10.0000 -120.8138695 -127.7474977 6.9336282 -120.8169916 2.8649 1130.3338
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15.0000 -120.8167620 -128.1369107 7.3201487 -120.8171402 2.8649 1113.6326
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20.0000 -120.8186999 -128.9508566 8.1321566 -120.8168962 2.8649 1078.5589
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25.0000 -120.8133299 -128.9750539 8.1617240 -120.8170039 2.8649 1101.4615
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30.0000 -120.8153489 -129.1321251 8.3167762 -120.8168007 2.8649 1082.9488
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35.0000 -120.8158856 -128.6622915 7.8464059 -120.8169722 2.8649 1091.3430
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40.0000 -120.8179964 -128.7858715 7.9678750 -120.8168312 2.8649 1129.7535
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45.0000 -120.8166093 -128.6813822 7.8647729 -120.8170165 2.8649 1107.5966
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50.0000 -120.8168328 -128.4568559 7.6400231 -120.8169162 2.8649 1086.9794
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55.0000 -139.3134411 -139.3137551 0.0003141 -138.6121647 1.6344 19.0419
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60.0000 -139.3180640 -139.3180732 0.0000092 -139.3166732 1.5857 0.0112
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65.0000 -139.3185183 -139.3185206 0.0000023 -139.3183812 1.5856 0.0013
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70.0000 -139.3185478 -139.3185478 0.0000001 -139.3185388 1.5856 0.0001
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75.0000 -139.3185505 -139.3185505 0.0000000 -139.3185496 1.5856 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -139.31855053365209 1.1892793485966261E-006
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