| /dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
| H A D | fix_qeq_comb.rst | 18 * Nevery = perform charge equilibration every this many steps
19 * precision = convergence criterion for charge equilibration
26 filename = name of file to write QEQ equilibration info to
38 Perform charge equilibration (QeQ) in conjunction with the COMB
41 equilibration portion of the calculation using the so-called QEq
56 During a run, charge equilibration is performed every *Nevery* time
57 steps. Charge equilibration is also always enforced on the first step
60 equilibration. *Precision* is a trade-off between the cost of
61 performing charge equilibration (more iterations) and accuracy.
64 equilibration calculation is written to the specified file.
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| /dports/math/scs/scs-3.0.0/docs/src/algorithm/ |
| H A D | equilibration.rst | 3 Data equilibration
7 SCS in practice. With that in mind SCS implements a heuristic data equilibration
11 At a high level the equilibration scheme (which is performed once, right at
56 implements :code:`NUM_RUIZ_PASSES` (default 25) steps of Ruiz equilibration
58 equilibration on the matrix
68 The main complication of the equilibration is that :math:`D` has to maintain
77 equilibration and the average :math:`\ell_2` norm of the in-cone values for
78 :math:`\ell_2` equilibration.
87 This equilibration changes the fixed point of SCS, but we can recover the
107 The equilibration also changes the residuals and when running SCS we are
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| /dports/math/py-scs/scs-3.0.0/scs/docs/src/algorithm/ |
| H A D | equilibration.rst | 3 Data equilibration
7 SCS in practice. With that in mind SCS implements a heuristic data equilibration
11 At a high level the equilibration scheme (which is performed once, right at
56 implements :code:`NUM_RUIZ_PASSES` (default 25) steps of Ruiz equilibration
58 equilibration on the matrix
68 The main complication of the equilibration is that :math:`D` has to maintain
77 equilibration and the average :math:`\ell_2` norm of the in-cone values for
78 :math:`\ell_2` equilibration.
87 This equilibration changes the fixed point of SCS, but we can recover the
107 The equilibration also changes the residuals and when running SCS we are
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/ |
| H A D | test_qmcpack_analyzer.py | 35 equilibration = None,
118 qa = QmcpackAnalyzer(infile,analyze=True,equilibration=10)
215 qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5)
255 qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5)
399 qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5)
452 qa = QmcpackAnalyzer(infile,analyze=True,equilibration=5)
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| /dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/lugano-6a/ |
| H A D | lammps-production.in | 20 read_restart lj.equilibration.restart.100000
59 # Setup plumed and that we are going to run npt equilibration
74 # Run 5000000 of equilibration
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| H A D | lammps-equilibration.in | 87 # Setup plumed and that we are going to run npt equilibration
99 restart 100000 lj.equilibration.restart
102 # Run 5000000 of equilibration
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/scripts/ |
| H A D | check_scalars.py | 220 options.equilibration = [int(a) for a in options.equilibration.split()]
221 if len(options.series)>0 and len(options.equilibration)==1:
222 options.equilibration = len(options.series)*[options.equilibration[0]]
303 equil = options.equilibration[ns]
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| /dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/atc/molecule/ |
| H A D | in.water | 30 #read_data waterbox.dat # for equilibration
61 #velocity all create 0.0 1 rot yes dist uniform # for equilibration
96 #write_restart water.restart # for equilibration
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/bin/ |
| H A D | qdens | 578 def analyze(self,equilibration=0,reblock_factor=None):
598 u_data = reblock(spin_density.u.value,equilibration,reblock_factor,self.filepath)
599 d_data = reblock(spin_density.d.value,equilibration,reblock_factor,self.filepath)
816 opt.equilibration = comma_list(opt.equilibration)
819 opt.equilibration = int(opt.equilibration)
822 ei = eval(opt.equilibration)
836 opt.equilibration = e
842 …ilibration option\nvalue must be an integer, list, or dict\nyou provided: '+str(opt.equilibration))
1162 if isinstance(opt.equilibration,int):
1163 eq = opt.equilibration
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| /dports/science/siconos/siconos-4.4.0/externals/numeric_bindings/libs/numeric/bindings/doc/lapack/driver/ |
| H A D | gesvx.qbk | 41 scaling of the matrix A, but if equilibration is used, A is
46 matrix A (after equilibration if FACT = 'E') as
65 6. If equilibration was used, the matrix X is premultiplied by
67 that it solves the original system before equilibration.
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| H A D | pbsvx.qbk | 40 scaling of the matrix A, but if equilibration is used, A is
44 factor the matrix A (after equilibration if FACT = 'E') as
65 6. If equilibration was used, the matrix X is premultiplied by
67 equilibration.
|
| H A D | ppsvx.qbk | 40 scaling of the matrix A, but if equilibration is used, A is
44 factor the matrix A (after equilibration if FACT = 'E') as
65 6. If equilibration was used, the matrix X is premultiplied by
67 equilibration.
|
| H A D | posvx.qbk | 40 scaling of the matrix A, but if equilibration is used, A is
44 factor the matrix A (after equilibration if FACT = 'E') as
65 6. If equilibration was used, the matrix X is premultiplied by
67 equilibration.
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| H A D | gbsvx.qbk | 41 scaling of the matrix A, but if equilibration is used, A is
46 matrix A (after equilibration if FACT = 'E') as
66 6. If equilibration was used, the matrix X is premultiplied by
68 that it solves the original system before equilibration.
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| /dports/math/scs/scs-3.0.0/docs/src/contributing/ |
| H A D | index.rst | 13 * Improve the :ref:`data equilibration <equilibration>`
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| /dports/math/py-scs/scs-3.0.0/scs/docs/src/contributing/ |
| H A D | index.rst | 13 * Improve the :ref:`data equilibration <equilibration>`
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| /dports/science/lammps/lammps-stable_29Sep2021/examples/KAPPA/ |
| H A D | in.mp | 37 # 1st equilibration run
47 # 2nd equilibration run
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| H A D | in.ehex | 44 # 1st equilibration run
54 # 2nd equilibration run
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| H A D | in.heat | 44 # 1st equilibration run
54 # 2nd equilibration run
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| H A D | in.langevin | 48 # 1st equilibration run
58 # 2nd equilibration run
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| /dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/local_density/methanol_implicit_water/ |
| H A D | methanol_implicit_water.in | 30 #Recentering during minimization and equilibration
50 #run equilibration
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| /dports/science/qmcpack/qmcpack-3.11.0/docs/ |
| H A D | appendices.rst | 108 reduce the equilibration time overhead by having fewer twists and,
140 MC steps to the number that must be discarded during equilibration
166 sampling steps is no larger than the number of equilibration steps
177 small relative to the number of equilibration steps
183 A final case of interest is one in which the equilibration time is short
191 length of the equilibration period. The expected efficiency ratio and
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| H A D | analyzing.rst | 53 -e EQUILIBRATION, --equilibration=EQUILIBRATION
105 of essentially any MC calculation (the “equilibration phase”) do not
119 equilibration period is visible on the left side of the plot.
134 If we exclude none of the equilibration data points, we get an
314 leads to slow equilibration and long autocorrelation times.
409 production run contains only a short equilibration period.
712 equilibration input ``-e '30 20 30'`` cuts out from
805 the available sampling and equilibration periods. A formula for
880 Applying an equilibration cutoff to VMC data (series 0):
1148 we must first understand the equilibration and autocorrelation
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| /dports/science/lammps/lammps-stable_29Sep2021/examples/VISCOSITY/ |
| H A D | in.mp.2d | 35 # equilibration run
51 # equilibration run
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| /dports/math/lapack95/LAPACK95/EXAMPLES2/ |
| H A D | tempet.dat | 1 ! ..... The form of equilibration (GESVX): EQUED = R .....
|