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_63.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 = 63 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: 63 6300
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main_MD> Size of nv and nvoiz: 63 6300
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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 = 63
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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> 0.18270983010447647 2.3051106185324639E-002 -9.3576462265858251E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31690597467294362 0.32984544399355981 0.26359696641281699 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8029644660455620E-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) -0.02227 0.29915 -0.47714
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force_rgl> df(natom) -2.47381 -1.35910 -0.98302
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preparo> THERMALIZATION PROCESS AT 283.42720570680268
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -158.79441474165617 2.3446918239128673 -161.13910656556902 3.6418994154495675E-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) 1.06555 0.84338 1.02978
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force_rgl> df(natom) 0.69845 0.25492 0.27881
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -158.7955364 -161.3132324 2.5176961 -158.7942046 1.7088 278.2251
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10.0000 -158.7946846 -161.1430138 2.3483292 -158.7942123 1.7088 279.5490
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15.0000 -158.7953387 -161.1217937 2.3264550 -158.7942220 1.7088 280.1261
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20.0000 -158.7935638 -160.9171836 2.1236198 -158.7941956 1.7088 279.7449
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25.0000 -158.7944487 -161.1689268 2.3744782 -158.7942413 1.7088 279.7744
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30.0000 -158.7948287 -161.4472871 2.6524584 -158.7942515 1.7088 280.7100
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35.0000 -158.7939249 -160.9137523 2.1198275 -158.7943345 1.7088 280.7360
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40.0000 -158.7941174 -161.1592780 2.3651606 -158.7942442 1.7088 280.4573
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45.0000 -158.7941519 -160.9080264 2.1138745 -158.7942777 1.7088 280.9071
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50.0000 -158.7946648 -161.2229799 2.4283151 -158.7942558 1.7088 280.6240
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55.0000 -163.4845657 -163.4845657 0.0000000 -163.4333405 1.4158 3.0913
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60.0000 -163.4845657 -163.4845657 0.0000000 -163.4845657 1.4126 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -163.48456573959419 7.7753024628140740E-014
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