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_59.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 = 59 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: 59 5900
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main_MD> Size of nv and nvoiz: 59 5900
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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 = 59
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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> 0.16297638270036754 4.7271118689690979E-002 -9.5353264524469003E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31688757306346260 0.32899276243753783 0.26543504575376181 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8565139096546957E-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) -0.04119 -3.38871 -1.47722
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force_rgl> df(natom) 2.04393 0.19221 -0.58688
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preparo> THERMALIZATION PROCESS AT 299.78585452830885
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -147.49440312587924 2.2476413527643966 -149.74204447864363 3.7558412127247431E-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) -0.44849 0.21461 0.00665
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force_rgl> df(natom) 0.62380 0.64366 0.89578
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -147.4958906 -150.0397952 2.5439047 -147.4959061 1.7521 325.1822
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10.0000 -147.4967022 -149.9792694 2.4825672 -147.4959270 1.7521 325.7452
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15.0000 -147.4954912 -149.9631514 2.4676603 -147.4958830 1.7521 327.0327
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20.0000 -147.4973384 -150.2420516 2.7447132 -147.4960456 1.7521 327.6324
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25.0000 -147.4962126 -149.6916850 2.1954724 -147.4959428 1.7521 328.8855
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30.0000 -147.4967651 -150.1174334 2.6206683 -147.4960457 1.7521 328.4605
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35.0000 -147.4954370 -149.6734153 2.1779783 -147.4959471 1.7521 326.5588
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40.0000 -147.4965154 -150.1349082 2.6383928 -147.4958643 1.7521 326.8717
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45.0000 -147.4963365 -150.2010961 2.7047596 -147.4958703 1.7521 324.5729
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50.0000 -147.4946762 -149.7074387 2.2127625 -147.4959131 1.7521 326.3344
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55.0000 -152.5603262 -152.5603263 0.0000000 -152.4841168 1.4230 4.1240
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60.0000 -152.5603263 -152.5603263 0.0000000 -152.5603263 1.4180 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -152.56032630744562 1.5151925932935890E-013
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