72 lines
4.9 KiB
Plaintext
72 lines
4.9 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_38.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 = 38 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: 38 3800
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main_MD> Size of nv and nvoiz: 38 3800
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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 = 38
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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> -2.9766800604648244E-002 -5.7574000650024527E-002 -2.8361637663235451E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32781905224387115 0.31395574840040796 0.28938775539119976 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6250586627868528E-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) -1.80909 -0.47150 6.50150
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force_rgl> df(natom) 1.20552 -1.18872 2.00542
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preparo> THERMALIZATION PROCESS AT 1143.0115150677725
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -82.084532241551273 5.6224885386925010 -87.707020780243781 5.8261833698362657E-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) -0.61958 -0.91464 -2.45449
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force_rgl> df(natom) -1.58638 -0.66846 -2.88232
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -82.0847738 -87.3633492 5.2785754 -82.0859058 2.6554 1118.5634
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10.0000 -82.0863598 -87.9860934 5.8997336 -82.0859570 2.6554 1110.9073
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15.0000 -82.0873683 -88.0132321 5.9258637 -82.0860557 2.6554 1172.7709
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20.0000 -82.0850126 -87.8039908 5.7189783 -82.0861235 2.6554 1147.3037
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25.0000 -82.0828202 -86.7989578 4.7161376 -82.0862575 2.6554 1133.4215
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30.0000 -82.0870168 -87.7538594 5.6668426 -82.0859584 2.6554 1160.3296
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35.0000 -82.0873319 -87.8356637 5.7483318 -82.0861637 2.6554 1145.4378
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40.0000 -82.0847210 -88.2428053 6.1580843 -82.0861151 2.6554 1153.2164
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45.0000 -82.0888428 -89.6048029 7.5159601 -82.0861959 2.6554 1129.0996
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50.0000 -82.0841958 -87.5296934 5.4454976 -82.0860119 2.6554 1106.6748
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55.0000 -94.4964536 -94.5655944 0.0691408 -93.4361614 1.6512 19.7784
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60.0000 -94.7062084 -94.7067308 0.0005223 -94.6870600 1.5406 0.6143
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65.0000 -94.8706525 -94.8710724 0.0004199 -94.7710872 1.5331 0.7064
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70.0000 -95.0078111 -95.0080947 0.0002836 -94.9271173 1.5193 0.6311
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75.0000 -95.0193850 -95.0197937 0.0004088 -95.0121576 1.5118 0.0538
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80.0000 -95.0228601 -95.0228603 0.0000002 -95.0224581 1.5109 0.0095
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85.0000 -95.0228619 -95.0228619 0.0000000 -95.0228617 1.5109 0.0000
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85.000000000000000 QUENCHING END FOR TPAR<TMIN -95.022861921436871 1.5079606878568891E-008
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