79 lines
5.5 KiB
Plaintext
79 lines
5.5 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_60.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 = 60 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: 60 6000
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main_MD> Size of nv and nvoiz: 60 6000
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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 = 60
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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> 3.7260178672507041E-002 -1.4418229358756680E-002 4.6272069231875438E-003 initial drift of cluster / NP1 for coalescence
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init> 0.28960345599594034 0.29069595779364837 0.28733487565060128 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5300061358286630E-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) -0.57389 3.54834 1.28915
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force_rgl> df(natom) -1.13778 -2.76537 2.54518
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preparo> THERMALIZATION PROCESS AT 1081.0321316142606
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -131.06653874147671 9.6222790340919548 -140.68881777556865 6.4000656578755487E-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) -8.48909 -2.85201 -5.86849
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force_rgl> df(natom) 2.82108 -0.05158 -0.20065
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -131.0607354 -139.7960487 8.7353134 -131.0601935 2.9975 1156.1521
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10.0000 -131.0577602 -139.4226082 8.3648480 -131.0599133 2.9975 1139.6057
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15.0000 -131.0627021 -140.3672938 9.3045917 -131.0599838 2.9975 1149.1383
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20.0000 -131.0564418 -138.9964996 7.9400577 -131.0598802 2.9975 1171.8776
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25.0000 -131.0585350 -139.9451548 8.8866198 -131.0601476 2.9975 1145.4688
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30.0000 -131.0619566 -140.1112974 9.0493409 -131.0603089 2.9975 1177.6716
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35.0000 -131.0603576 -140.5252746 9.4649170 -131.0599940 2.9975 1160.3930
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40.0000 -131.0581352 -140.0270996 8.9689644 -131.0602868 2.9975 1170.5075
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45.0000 -131.0617485 -139.7087488 8.6470002 -131.0598581 2.9975 1136.9068
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50.0000 -131.0597055 -139.9677414 8.9080359 -131.0599421 2.9975 1158.4526
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55.0000 -152.0852969 -152.1235650 0.0382681 -150.7625111 1.7119 22.0881
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60.0000 -152.7362438 -152.7379835 0.0017398 -152.5114708 1.5978 1.3194
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65.0000 -152.7718343 -152.7718718 0.0000376 -152.7618279 1.5815 0.0800
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70.0000 -152.7728243 -152.7728304 0.0000062 -152.7724828 1.5808 0.0021
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75.0000 -152.7732236 -152.7732305 0.0000069 -152.7730197 1.5808 0.0009
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80.0000 -152.7738985 -152.7739185 0.0000200 -152.7735343 1.5807 0.0015
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85.0000 -152.7744907 -152.7744982 0.0000075 -152.7742326 1.5807 0.0011
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90.0000 -152.7747589 -152.7747605 0.0000017 -152.7746462 1.5807 0.0005
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95.0000 -152.7748607 -152.7748615 0.0000008 -152.7748169 1.5806 0.0002
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100.0000 -152.7749002 -152.7749006 0.0000004 -152.7748831 1.5806 0.0001
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105.0000 -152.7749169 -152.7749173 0.0000003 -152.7749095 1.5806 0.0000
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110.0000 -152.7749259 -152.7749261 0.0000002 -152.7749220 1.5806 0.0000
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115.0000 -152.7749314 -152.7749315 0.0000001 -152.7749289 1.5806 0.0000
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120.0000 -152.7749353 -152.7749354 0.0000000 -152.7749334 1.5806 0.0000
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120.00000000000000 QUENCHING END FOR TPAR<TMIN -152.77493532693487 5.3472185127772557E-006
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