68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_35.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 = 35 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: 35 3500
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main_MD> Size of nv and nvoiz: 35 3500
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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 = 35
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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> 2.2314621843831008E-003 -0.13364536688086670 -0.13562255241303070 initial drift of cluster / NP1 for coalescence
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init> 0.36738306570647156 0.34843666752617225 0.31277583463523984 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) 0.67113 -1.60863 0.41136
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force_rgl> df(natom) 1.37966 -0.99560 2.79310
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preparo> THERMALIZATION PROCESS AT 324.67295594633794
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -84.708859004238491 1.3946510500247398 -86.103510054263225 3.8246065785913484E-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) 0.77623 -0.46342 0.68543
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force_rgl> df(natom) 0.85000 2.07610 -0.13545
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -84.7095187 -86.4579682 1.7484496 -84.7090281 1.7328 319.1286
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10.0000 -84.7091357 -86.1031841 1.3940484 -84.7090518 1.7328 316.5492
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15.0000 -84.7079376 -85.9921817 1.2842441 -84.7089664 1.7328 315.8805
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20.0000 -84.7086807 -86.1983784 1.4896977 -84.7091269 1.7328 330.0598
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25.0000 -84.7094298 -86.3591039 1.6496741 -84.7090160 1.7328 332.0097
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30.0000 -84.7089846 -86.1416183 1.4326337 -84.7091103 1.7328 337.9946
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35.0000 -84.7094453 -86.2954030 1.5859577 -84.7090060 1.7328 320.7532
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40.0000 -84.7102683 -86.2373772 1.5271090 -84.7089442 1.7328 312.7720
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45.0000 -84.7088299 -86.2566799 1.5478500 -84.7090043 1.7328 322.2480
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50.0000 -84.7090232 -86.5651616 1.8561384 -84.7090497 1.7328 332.5155
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55.0000 -87.8982291 -87.8982292 0.0000002 -87.8487420 1.4394 3.1416
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60.0000 -87.8982369 -87.8982369 0.0000000 -87.8982349 1.4348 0.0000
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65.0000 -87.8982371 -87.8982371 0.0000000 -87.8982371 1.4348 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -87.898237133879249 2.0725367043723030E-008
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