67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_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 = 1.8534067712265747E-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) -0.90337 -1.58461 -0.63733
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force_rgl> df(natom) -0.70407 -0.91269 -1.42412
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preparo> THERMALIZATION PROCESS AT 297.49209299094571
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -138.51299787978047 1.7543973976380396 -140.26739527741850 3.5286331807593568E-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) -0.70489 1.05016 1.06342
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force_rgl> df(natom) 0.55984 0.65955 0.32531
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -138.5139634 -140.2635582 1.7495947 -138.5139549 1.6412 272.4263
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10.0000 -138.5135401 -140.3637656 1.8502254 -138.5139498 1.6412 272.1500
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15.0000 -138.5150197 -140.2994397 1.7844200 -138.5139315 1.6412 271.4705
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20.0000 -138.5142702 -140.5238638 2.0095936 -138.5138839 1.6412 272.5729
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25.0000 -138.5135455 -140.6047758 2.0912303 -138.5139547 1.6412 271.8276
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30.0000 -138.5146821 -140.8490536 2.3343715 -138.5140300 1.6412 272.4206
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35.0000 -138.5133155 -140.2107183 1.6974028 -138.5140339 1.6412 271.6529
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40.0000 -138.5138058 -140.3593212 1.8455153 -138.5139971 1.6412 271.9517
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45.0000 -138.5132798 -140.4330732 1.9197934 -138.5139933 1.6412 272.1708
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50.0000 -138.5143896 -140.5374481 2.0230586 -138.5139735 1.6412 272.6075
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55.0000 -142.3655715 -142.3655715 0.0000000 -142.3281266 1.3775 2.7888
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60.0000 -142.3655715 -142.3655715 0.0000000 -142.3655715 1.3749 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -142.36557149336753 3.4865524956164572E-025
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