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_79.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 = 79 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: 79 7900
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main_MD> Size of nv and nvoiz: 79 7900
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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 = 79
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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> 1.6250511450593936E-002 1.7050601800438204E-004 5.9753678266571214E-002 initial drift of cluster / NP1 for coalescence
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init> 0.26809107977266727 0.31504213238810908 0.31644173042040602 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9592268777704576E-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) -0.44986 3.79905 1.58036
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force_rgl> df(natom) -0.06011 0.19684 -0.03964
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preparo> THERMALIZATION PROCESS AT 332.55532742152542
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -199.41573671115327 3.5282058449804476 -202.94394255613372 3.8614668118021399E-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) -1.30253 -1.69852 -1.65361
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force_rgl> df(natom) 2.02115 0.41208 0.40490
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -199.4170828 -203.5580379 4.1409551 -199.4162516 1.8268 384.8883
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10.0000 -199.4162157 -203.0557863 3.6395706 -199.4163057 1.8268 386.6665
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15.0000 -199.4167675 -203.5609071 4.1441396 -199.4162893 1.8268 385.3060
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20.0000 -199.4166528 -203.5546991 4.1380463 -199.4162638 1.8268 384.5248
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25.0000 -199.4164554 -203.3406638 3.9242084 -199.4162792 1.8268 386.0814
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30.0000 -199.4176138 -203.7640374 4.3464236 -199.4163453 1.8268 386.2029
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35.0000 -199.4159269 -203.0632093 3.6472824 -199.4162440 1.8268 385.6876
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40.0000 -199.4166642 -203.4083464 3.9916822 -199.4162710 1.8268 385.0176
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45.0000 -199.4171059 -203.1053721 3.6882662 -199.4163015 1.8268 387.1327
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50.0000 -199.4157359 -203.3621151 3.9463791 -199.4163058 1.8268 385.7949
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55.0000 -207.4105201 -207.4105201 0.0000000 -207.3212872 1.3974 4.2794
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60.0000 -207.4105201 -207.4105201 0.0000000 -207.4105201 1.3926 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -207.41052010253367 6.4918790900624900E-021
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