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_74.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 = 74 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: 74 7400
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main_MD> Size of nv and nvoiz: 74 7400
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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 = 74
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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> 1.4967067625769645E-002 1.2300317514925770E-002 6.1973970104214050E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27862702074899115 0.32807927520667163 0.31068987925109492 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8377922826218092E-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) -1.83258 -1.56460 -1.30476
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force_rgl> df(natom) -0.19479 -4.35331 1.58465
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preparo> THERMALIZATION PROCESS AT 291.77982244725393
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -187.61653812977860 2.6556412280483617 -190.27217935782696 3.6885505267763799E-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) 0.76815 1.41460 0.92963
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force_rgl> df(natom) 0.20395 0.32552 0.39330
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -187.6174089 -190.3568858 2.7394769 -187.6168020 1.7408 274.6080
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10.0000 -187.6166294 -190.2030276 2.5863982 -187.6168821 1.7408 271.6338
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15.0000 -187.6171169 -190.3408186 2.7237017 -187.6168858 1.7408 273.8101
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20.0000 -187.6171426 -190.1279688 2.5108262 -187.6168799 1.7408 274.7317
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25.0000 -187.6164194 -190.2497864 2.6333669 -187.6168901 1.7408 274.6454
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30.0000 -187.6170590 -190.4392806 2.8222216 -187.6170271 1.7408 274.7696
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35.0000 -187.6156870 -190.0703800 2.4546929 -187.6168935 1.7408 274.5738
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40.0000 -187.6169060 -190.1739242 2.5570181 -187.6169870 1.7408 274.7350
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45.0000 -187.6168017 -190.1724107 2.5556090 -187.6168556 1.7408 273.0443
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50.0000 -187.6180762 -190.2092853 2.5912092 -187.6169335 1.7408 274.0813
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55.0000 -193.0067479 -193.0068973 0.0001494 -192.9283632 1.4394 3.0776
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60.0000 -193.0111531 -193.0111768 0.0000237 -193.0097956 1.4348 0.0067
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65.0000 -193.0114883 -193.0114885 0.0000003 -193.0114042 1.4347 0.0005
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70.0000 -193.0114944 -193.0114944 0.0000000 -193.0114930 1.4347 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -193.01149441188832 5.2875855820454293E-007
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