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_82.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 = 82 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: 82 8200
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main_MD> Size of nv and nvoiz: 82 8200
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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 = 82
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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> 0.13848441122631372 5.0612498441155097E-002 -7.5458668841724516E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32676641106011522 0.35246638889548670 0.29579906094809000 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) -0.41754 1.20716 1.76685
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force_rgl> df(natom) 1.84482 -0.69060 3.10105
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preparo> THERMALIZATION PROCESS AT 310.95973036146478
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -208.05718234235337 3.5001397888547419 -211.55732213120811 3.7863819639393171E-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) 0.88176 1.49872 0.73244
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force_rgl> df(natom) -2.70028 -4.88078 -3.17530
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -208.0577435 -211.6205297 3.5627862 -208.0572076 1.7930 317.7814
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10.0000 -208.0571257 -211.2554343 3.1983086 -208.0572369 1.7930 319.0803
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15.0000 -208.0568825 -211.5503515 3.4934690 -208.0571888 1.7930 319.1393
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20.0000 -208.0556578 -210.9278145 2.8721567 -208.0572098 1.7930 318.4113
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25.0000 -208.0562141 -210.8083141 2.7521000 -208.0571829 1.7930 318.5183
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30.0000 -208.0565759 -211.3370730 3.2804971 -208.0572273 1.7930 316.7944
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35.0000 -208.0572752 -211.5927962 3.5355209 -208.0570583 1.7930 318.4075
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40.0000 -208.0573104 -211.2191480 3.1618376 -208.0571931 1.7930 318.6192
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45.0000 -208.0571801 -211.5624814 3.5053014 -208.0571891 1.7930 318.6953
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50.0000 -208.0571930 -211.4705409 3.4133479 -208.0571682 1.7930 317.4815
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55.0000 -214.8528006 -214.8528006 0.0000000 -214.7533836 1.4383 3.3995
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60.0000 -214.8528007 -214.8528007 0.0000000 -214.8528007 1.4330 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -214.85280065703699 1.4342402721508525E-014
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