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_43.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 = 43 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: 43 4300
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main_MD> Size of nv and nvoiz: 43 4300
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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 = 43
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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> -1.9626743549797453E-002 -5.3128872328592536E-002 1.5651417021246228E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31140750658655109 0.29925236640290376 0.30609779193657966 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5689770256610428E-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) 3.75493 3.28307 3.18443
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force_rgl> df(natom) -1.90257 -3.27495 3.19068
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preparo> THERMALIZATION PROCESS AT 1105.8221214805972
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -94.761574752702572 6.1816850288802971 -100.94325978158287 5.6887535960309442E-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) -3.21025 -0.65489 -1.19003
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force_rgl> df(natom) 1.64982 0.72457 0.59741
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -94.7622981 -100.3285351 5.5662370 -94.7633601 2.6142 997.2162
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10.0000 -94.7644380 -100.5577417 5.7933038 -94.7634473 2.6142 970.7004
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15.0000 -94.7605715 -99.8929245 5.1323530 -94.7634282 2.6142 1009.0656
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20.0000 -94.7612998 -99.8244628 5.0631630 -94.7632288 2.6142 977.7705
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25.0000 -94.7660610 -101.1524358 6.3863748 -94.7631439 2.6143 999.2683
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30.0000 -94.7640381 -100.6175200 5.8534819 -94.7637324 2.6142 1014.3925
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35.0000 -94.7616091 -99.7822607 5.0206516 -94.7633902 2.6142 982.9916
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40.0000 -94.7613479 -100.3400309 5.5786830 -94.7635344 2.6142 1001.1705
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45.0000 -94.7637968 -100.4132091 5.6494123 -94.7640127 2.6142 1059.1210
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50.0000 -94.7607176 -99.9069889 5.1462712 -94.7633742 2.6142 985.4397
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55.0000 -107.1284054 -107.1285545 0.0001490 -106.7448531 1.6381 16.0296
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60.0000 -107.2271943 -107.2286522 0.0014579 -107.1537806 1.6047 0.4051
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65.0000 -108.0630714 -108.0640468 0.0009754 -107.7443423 1.5566 3.1107
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70.0000 -108.0728437 -108.0728488 0.0000051 -108.0711280 1.5300 0.0267
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75.0000 -108.0729451 -108.0729452 0.0000001 -108.0729231 1.5299 0.0003
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80.0000 -108.0729470 -108.0729470 0.0000000 -108.0729466 1.5298 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -108.07294702456063 4.7908536096678227E-007
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