78 lines
5.5 KiB
Plaintext
78 lines
5.5 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_73.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 = 73 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: 73 7300
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main_MD> Size of nv and nvoiz: 73 7300
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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 = 73
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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> 2.0267181064193427E-002 1.5300750691562164E-003 5.9673131538650108E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28036508027035018 0.32398965080012965 0.31455415949450649 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6361711962496946E-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) -4.27706 1.15467 1.33952
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force_rgl> df(natom) 2.03810 -1.38068 -0.43662
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preparo> THERMALIZATION PROCESS AT 1144.1597218008856
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -160.52586185104568 11.783905263245449 -172.30976711429113 6.6475113967938545E-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) -0.18048 -3.74435 -4.97691
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force_rgl> df(natom) 1.28860 1.37992 1.84806
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -160.4985074 -170.6109935 10.1124861 -160.5108601 3.1396 1192.6265
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10.0000 -160.5033280 -170.4157501 9.9124222 -160.5111597 3.1396 1203.0683
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15.0000 -160.5064018 -170.5899815 10.0835797 -160.5108135 3.1396 1186.5515
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20.0000 -160.5050569 -169.8475907 9.3425337 -160.5112112 3.1396 1230.9700
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25.0000 -160.5094199 -172.1347176 11.6252977 -160.5108970 3.1396 1206.0031
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30.0000 -160.5090277 -171.3111504 10.8021227 -160.5112424 3.1396 1219.3826
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35.0000 -160.5001439 -169.4326484 8.9325045 -160.5108967 3.1396 1182.7441
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40.0000 -160.5124779 -171.3226492 10.8101713 -160.5109204 3.1396 1199.4333
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45.0000 -160.5127409 -171.5603638 11.0476229 -160.5106781 3.1396 1174.7785
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50.0000 -160.5166353 -171.9301647 11.4135294 -160.5110014 3.1396 1212.6384
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55.0000 -187.0327699 -187.0823419 0.0495720 -185.3290995 1.7187 23.1532
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60.0000 -187.8646471 -187.8647413 0.0000942 -187.7030232 1.5828 1.6982
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65.0000 -187.8663254 -187.8663305 0.0000051 -187.8658607 1.5735 0.0027
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70.0000 -187.8666553 -187.8666609 0.0000056 -187.8664999 1.5735 0.0006
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75.0000 -187.8675183 -187.8675459 0.0000276 -187.8669242 1.5734 0.0017
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80.0000 -187.9729415 -187.9734769 0.0005354 -187.8936328 1.5719 0.2417
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85.0000 -187.9857136 -187.9857467 0.0000331 -187.9817606 1.5669 0.0201
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90.0000 -187.9872052 -187.9872342 0.0000290 -187.9864813 1.5666 0.0026
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95.0000 -188.0143907 -188.0146188 0.0002281 -187.9981398 1.5659 0.0579
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100.0000 -188.4966180 -188.5059459 0.0093280 -188.2027555 1.5542 1.0743
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105.0000 -188.6737028 -188.6740834 0.0003806 -188.6111739 1.5308 0.3019
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110.0000 -188.6763666 -188.6763667 0.0000001 -188.6761377 1.5271 0.0039
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115.0000 -188.6763674 -188.6763674 0.0000000 -188.6763673 1.5271 0.0000
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115.00000000000000 QUENCHING END FOR TPAR<TMIN -188.67636743029732 1.7846865739014645E-008
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