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_72.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 = 72 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: 72 7200
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main_MD> Size of nv and nvoiz: 72 7200
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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 = 72
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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> 0.14887381412578232 3.8914044846893127E-002 -6.9154874674153807E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31743773098478956 0.33788624220762375 0.26834419055656678 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) -0.33499 0.97991 -0.14817
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force_rgl> df(natom) 2.71828 1.54346 -0.66181
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preparo> THERMALIZATION PROCESS AT 306.16474669369671
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -181.93459907401629 2.5350296090170286 -184.46962868303331 3.7368818544456471E-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) 0.68448 0.18800 -0.67863
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force_rgl> df(natom) 1.80748 2.83975 2.85528
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -181.9371121 -184.7329574 2.7958452 -181.9370315 1.7602 313.9138
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10.0000 -181.9374636 -185.2183810 3.2809174 -181.9371825 1.7601 318.1233
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15.0000 -181.9372734 -184.9716334 3.0343600 -181.9371099 1.7601 316.9935
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20.0000 -181.9368217 -185.2061237 3.2693021 -181.9370691 1.7602 317.0822
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25.0000 -181.9366073 -184.6308718 2.6942645 -181.9370702 1.7602 316.5946
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30.0000 -181.9371874 -185.0824506 3.1452632 -181.9370813 1.7602 315.9187
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35.0000 -181.9372674 -184.8581203 2.9208528 -181.9370882 1.7602 316.9149
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40.0000 -181.9370728 -184.8444330 2.9073602 -181.9370634 1.7602 316.6440
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45.0000 -181.9385449 -185.0494784 3.1109335 -181.9370696 1.7602 316.7261
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50.0000 -181.9366564 -184.6826220 2.7459655 -181.9371543 1.7601 318.1362
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55.0000 -187.8136161 -187.8136161 0.0000000 -187.7367666 1.4250 3.5294
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60.0000 -187.8136161 -187.8136161 0.0000000 -187.8136161 1.4206 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -187.81361613257300 6.2583711216290480E-014
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