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_63.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 = 63 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: 63 6300
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main_MD> Size of nv and nvoiz: 63 6300
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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 = 63
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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> 3.6895225509728527E-002 -1.3764117764676172E-002 1.9026058283325296E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27746206699570702 0.29758454401988432 0.28801109563770744 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9295848225589101E-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) 1.79513 -0.38442 2.35900
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force_rgl> df(natom) 0.80738 1.28276 -0.93171
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preparo> THERMALIZATION PROCESS AT 322.45773330237489
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -157.41515866340310 3.0166738672552667 -160.43183253065837 3.8342111687753272E-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) -0.19745 -0.32766 -0.48742
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force_rgl> df(natom) 0.29603 -0.23195 -0.85369
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -157.4147216 -160.9509876 3.5362660 -157.4144268 1.7960 354.1450
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10.0000 -157.4152873 -160.6405260 3.2252387 -157.4144824 1.7960 352.7156
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15.0000 -157.4150582 -160.2666226 2.8515644 -157.4144151 1.7960 344.3534
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20.0000 -157.4154608 -160.4320796 3.0166188 -157.4144493 1.7960 353.7503
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25.0000 -157.4134677 -160.1730724 2.7596047 -157.4144950 1.7960 354.8571
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30.0000 -157.4147620 -160.2879649 2.8732029 -157.4142949 1.7960 351.5942
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35.0000 -157.4155893 -160.8849816 3.4693923 -157.4143491 1.7960 352.2063
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40.0000 -157.4141618 -160.3128297 2.8986680 -157.4143445 1.7960 353.9202
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45.0000 -157.4146245 -160.3743638 2.9597393 -157.4145680 1.7960 354.8976
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50.0000 -157.4149480 -160.5343652 3.1194171 -157.4144599 1.7960 352.8929
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55.0000 -163.3168678 -163.3168679 0.0000000 -163.2545102 1.4271 3.6286
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60.0000 -163.3168680 -163.3168680 0.0000000 -163.3168680 1.4232 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -163.31686800004923 1.5886577986735565E-010
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