71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_64.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 = 64 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: 64 6400
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main_MD> Size of nv and nvoiz: 64 6400
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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 = 64
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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> 2.7377039771813827E-002 -2.4125333372602142E-002 2.8950232141717436E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27883426136260991 0.29969813721863126 0.28971574355497853 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6645915511100535E-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) 1.70492 0.56220 2.78550
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force_rgl> df(natom) -2.02210 -1.57499 -0.47480
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preparo> THERMALIZATION PROCESS AT 1159.9042715072628
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -141.47898024966472 8.1563935662531932 -149.63537381591792 6.3237892685418700E-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) -3.80952 -7.20689 -1.92507
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force_rgl> df(natom) -1.06095 -0.92739 -1.11111
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -141.4896812 -150.6564238 9.1667426 -141.4886383 2.9570 1122.6129
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10.0000 -141.4861096 -150.8381727 9.3520631 -141.4886678 2.9570 1125.4474
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15.0000 -141.4887064 -150.1339871 8.6452807 -141.4883302 2.9570 1105.2362
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20.0000 -141.4872301 -150.2681708 8.7809407 -141.4886279 2.9570 1133.7085
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25.0000 -141.4898343 -150.8839878 9.3941535 -141.4886727 2.9570 1092.9296
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30.0000 -141.4882348 -152.0668458 10.5786111 -141.4887481 2.9570 1138.6486
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35.0000 -141.4883286 -150.4711841 8.9828555 -141.4886583 2.9570 1114.8288
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40.0000 -141.4877500 -149.4884185 8.0006685 -141.4885855 2.9570 1114.2391
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45.0000 -141.4873341 -150.1758098 8.6884757 -141.4888085 2.9569 1121.1332
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50.0000 -141.4881856 -150.0337325 8.5455469 -141.4886779 2.9570 1125.5522
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55.0000 -162.9449756 -162.9508442 0.0058686 -161.8630216 1.6836 20.7360
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60.0000 -163.5196100 -163.5200552 0.0004452 -163.4194630 1.5863 1.1965
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65.0000 -163.6086931 -163.6088892 0.0001961 -163.5805691 1.5762 0.1763
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70.0000 -163.6337672 -163.6346699 0.0009027 -163.6128022 1.5742 0.0573
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75.0000 -163.6466319 -163.6466321 0.0000002 -163.6452154 1.5722 0.0232
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80.0000 -163.6466337 -163.6466337 0.0000000 -163.6466334 1.5721 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -163.64663366141227 5.6749974079142173E-008
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