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_39.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 = 39 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: 39 3900
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main_MD> Size of nv and nvoiz: 39 3900
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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 = 39
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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> 0.16550243492765196 -8.3150254294236652E-003 -0.18136061270137668 initial drift of cluster / NP1 for coalescence
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init> 0.36605591744002647 0.32396798053290959 0.25376028507286880 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9325694876414013E-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) 1.35416 -0.12095 -0.01671
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force_rgl> df(natom) 2.20903 -0.26304 1.35528
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preparo> THERMALIZATION PROCESS AT 324.33361376271159
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -96.151607621133579 1.1718207643925109 -97.323428385526086 3.6107807731469818E-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) -0.61755 -1.06294 -1.07378
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force_rgl> df(natom) 2.08939 1.22508 1.66984
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -96.1525061 -97.4878462 1.3353401 -96.1522856 1.6432 256.3774
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10.0000 -96.1518745 -97.3106066 1.1587321 -96.1522834 1.6432 255.5948
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15.0000 -96.1512494 -97.2807958 1.1295464 -96.1522867 1.6432 255.3406
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20.0000 -96.1521386 -97.3564272 1.2042886 -96.1523056 1.6432 255.2589
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25.0000 -96.1532267 -97.6665682 1.5133414 -96.1523318 1.6432 253.7001
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30.0000 -96.1519229 -97.5005849 1.3486620 -96.1523308 1.6432 255.4984
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35.0000 -96.1521766 -97.4501310 1.2979543 -96.1523377 1.6432 256.6742
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40.0000 -96.1516335 -97.3152007 1.1635672 -96.1523520 1.6432 256.7858
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45.0000 -96.1521167 -97.4594243 1.3073076 -96.1522834 1.6432 254.1282
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50.0000 -96.1520026 -97.3956462 1.2436437 -96.1523061 1.6432 255.3696
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55.0000 -98.7732246 -98.7732246 0.0000000 -98.7423471 1.4180 2.9438
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60.0000 -98.7732246 -98.7732246 0.0000000 -98.7732246 1.4153 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -98.773224640137528 9.5865739079996941E-025
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