CASINO manual - Theory of Condensed Matter

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TAG NAME L Description & examples ------------------------------------------------------------------------------ FORCE_PATH S comma-separated list of path patterns under one of which calculations must be run. E.g., /work, /scratch* would allow calculations under /work/john/heg, /scratch/mdt/h2o, or /scratch_large/benzene but not under /work1/dna, for example. RUN_SINGLE S command to run direct single-processor CASINO calculations. This is ’&BINARY&’ by default. RUN_PARALLEL S (TYPE=parallel|cluster only) command to run direct multi-processor CASINO calculations. This is ’mpirun -np &NPROC& &BINARY&’ by default. CLUSTER_RUN_MODE S (TYPE=cluster only) determines if the cluster requires a batch script to submit a job (’batch’, default, triggers use of SCRIPT_HEAD, SCRIPT_RUN and SUBMIT_SCRIPT), or if a command for submitting a job to the queue is available (’direct’, triggers use of RUN_CLUSTER). RUN_CLUSTER S (TYPE=cluster only) only used if CLUSTER_RUN_MODE is ’direct’; command to submit a CASINO job to the cluster queue directly. Undefined by default. E.g., ’bgrun -mode VN -np &NPROC& -exe &BINARY&’ CORES_PER_NODE S (TYPE=parallel|cluster only) number of cores on the workstation, or on the login node of the cluster; ’1’ by default (but note that gnulinux.arch contains code that counts the number of cores on the current node). CORES_PER_NODE_CLUSTER S (TYPE=cluster only) number of cores per node in the cluster compute nodes, if it differs from the number of cores in the login node - if defined, its value overrides that of CORES_PER_NODE in clusters. SCRIPT_HEAD M (TYPE=cluster only) only used if CLUSTER_RUN_MODE is ’batch’; header of submission script. SCRIPT_RUN M (TYPE=cluster only) only used if CLUSTER_RUN_MODE is ’batch’; line (or set of lines) in the submission script where CASINO is run, optionally surrounded by extra bash code as required by the machine. SUBMIT_SCRIPT S (TYPE=cluster only) only used if CLUSTER_RUN_MODE is ’batch’; command to submit the submission script. This is ’qsub &SCRIPT&’ by default. ALLOWED_NCORE S (TYPE=cluster only) blank-separated list of allowed number of CPU cores to reserve or % to specify "any integer multiple of ". E.g., 1 2 4 8 16 32 %3 ALLOWED_NNODE S (TYPE=cluster only) blank-separated list of allowed number of physical nodes to reserve or % to specify "any integer multiple of ". E.g., 1 2 4 8 16 32 %3 MIN_NCORE S (TYPE=cluster only) minimum/maximum number of CPU cores MAX_NCORE that can be reserved. MIN_NNODE S (TYPE=cluster only) minimum/maximum number of physical MAX_NNODE nodes that can be reserved. MIN_NNODE_ENSEMBLE S (TYPE=cluster only) minimum number of physical nodes 224
for a single job in an ensemble of multiple jobs (e.g. certain Blue-Gene Qs cannot run jobs of less than 128 nodes because of the hardware). TIME_FORMAT S (TYPE=cluster only) a string determining how the &WALLTIME& variable is to be constructed when specifying the requested job time in the submission script. In this variable, D, H, M, and S are evaluated to days, hours, minutes and seconds, respectively; if the letters are repeated, the respective number is padded with zeroes on the left to fill the number of digits given by the number of repetitions. E.g., for a CASINO-formatted walltime of 5h43m31s, H:MM:SS would make &WALLTIME& expand to "5:43:31", while DD:HH:M:SSSS would make &WALLTIME& expand to "00:05:43:0031", and MMMM minutes SS seconds would make &WALLTIME& expand to "0343 minutes 31 seconds". MIN_WALLTIME S (TYPE=cluster only) minimum/maximum wall time that can MAX_WALLTIME be requested, in CASINO format. E.g., 1d4h51m WALLTIME_CODES S (TYPE=cluster only) blank-separated list of associations between strings and associated wall times in CASINO format. The strings will be used as the &WALLTIME& variable on machines which force discrete job times and uses custom codes to identify them. E.g., u=24h t=12h s=6h ALLOWED_WALLTIME S (TYPE=cluster only) blank-separated list of wall times that can be requested on a machine which forces discrete job times. One need not supply this if WALLTIME_CODES is specified. If both are, the intersection of both lists will take effect. If MAX_*TIME is specified, both the limits and the discrete list constrain the available runlengths. MIN_CORETIME S (TYPE=cluster only) minimum/maximum sum of time on all MAX_CORETIME requested cores, in CASINO format. If both MIN_WALLTIME and MIN_CORETIME, or MAX_WALLTIME and MAX_CORETIME, are specified, the most restrictive value takes effect. This is particularly useful if there is an accounting credit system in place on the machine, so one can provide a *MAX_CORETIME tag which returns the time remaining in the user’s account. MAX_NJOBS RELPATHNAMES SCRIPTCSH S (TYPE=cluster only) On some machines there is a maximum number of jobs that may be flagged by a single runqmc command (e.g. on Titan only 100 aprun processes are permitted per job submission script). The maximum may be specified using this tag, so that runqmc can complain about this problem. S (TYPE=cluster only) If set to ’yes’, this flags the existence of a machine with completely different filesystems on the login nodes and the compute nodes (and which therefore requires ’staging’ of the CASINO input and output files). This necessitates the use of relative pathnames rather than absolute pathnames and a more elaborate clean-up procedure. S (TYPE=cluster only) This should be set to ’yes’ on extremely unusual machines which insist that batch 225
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CASINO User’s Guide Version 2.13
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8.6 GAUSSIAN94/98/03/09 . . . . . .
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29.2 Fourier transformation of CASI
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1 Introduction casino is a computer
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3.2 Legal stuff casino is given awa
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- Grossman-Mitas DMC-DFT molecular
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Your defined setup can then be perm
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- : perform compilation (default).
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6 Introductory user’s guide: how
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ATOM BASIS TYPE The basis used to r
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ENVMC v0.60: Script to extract VMC
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Std. err. in the mean DMC energy (a
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Jastrow factor from each cycle of t
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V(x) Ψ init (x) τ{ t Ψ 0 (x) x T
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the energy becomes roughly constant
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many cores, time limits etc, which
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Set the verbosity level of the mach
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6.7 How to run coupled DFT-DMC mole
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unqmcmd --startqmc=M Start the chai
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config.out This is the name under w
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‘slater-type’: use Slater-type
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CUSTOM SPAIR DEP (Block) This input
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initial configurations come from DM
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DTDMC (Real) Time step for DMC run
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FORCES INFO (Integer) Controls the
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nucleus is assumed to lie at the or
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MOVIECELLS (Logical) If F then casi
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OPT MAXITER (Integer) Largest permi
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of G vectors and discards all those
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half a million cores, it may be des
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VM REWEIGHT (Logical) If vm reweigh
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default this is 0 hartree. It shoul
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A very detailed specification of th
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-1 0 0 1 1 1 1 1 1 1 0 2 1 0 1 2 Pa
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cusp conditions; otherwise, only th
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Detailed information about each of
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|k| (outermost). Hence one can spec
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large and the wave function is near
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R(i) in atomic units 0.000000000000
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2. The charge-density Fourier coeff
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c_767: [ 996 ] ... Compressed expan
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valence charges for each atom %%%%%
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1988). This can be found online. An
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1.3813695578425E+00 1.3957621401173
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PWSCF Method: DFT DFT Functional: u
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0.125203784849961E-01 0.13042462855
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3.3000000000000E+00 2.0000000000000
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Potential Number of grid points 200
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9. Clearly, the total number of pos
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EBEST (DMC only) Best estimate of t
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Use G-vector set 1 Number of sets 2
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1000.0 rho_a(G)*rho_b(-G) 16.0 4.12
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total weight must always be include
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The exporter does not currently wor
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8.4.2 Generating gwfn.data files wi
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After successfully running properti
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% mv Test.FChk dna.Fchk run gaussia
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• By default, gaussian uses spin
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Routine Purpose qmc write Writes th
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not the case the defaults can be ch
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8.10 TURBOMOLE Website: www.turbomo
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• crysgen06/09, crystaltoqmc: The
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• quickblock: Simple reblocking u
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• In Movie Settings choose Trajec
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the move rejection probability is h
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This leads to the single-electron d
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In the UNR [19] scheme the modified
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13.7 Evaluating expectation values
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Population-control catastrophes sho
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where u k has the periodicity of th
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Although the constraint equations a
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18 Wave-function updating Consider
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19.2 Evaluating the nonlocal pseudo
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of a unit point charge at r j in ev
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19.4.3 1D Coulomb interaction Coulo
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To investigate whether the extrapol
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correlations, such as might be enco
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where n is the order of the expansi
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terms by definition, and it can be
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which is therefore independent of r
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where the local energy, E L , is E
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Another variant of variance minimiz
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The energy minimization method used
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valid. The first problem, which ari
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• Is emin min energy too high? Th
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It may be activated by setting vmc
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that the number of configuration mo
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• It is possible to use blip orbi
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0.5 0.5 0.0 particle 1 det 1 : 9 or
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Page 181 and 182: In the infinite system limit, the s
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Page 189 and 190: and the Dirac delta function is δ(
Page 191 and 192: 33.2.2 Atomic densities K eywords:
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Page 197 and 198: 33.4 Structure factor and spherical
Page 199 and 200: 33.5 One-body density matrix, two-b
Page 201 and 202: [ where the approximation ρ (1)T
Page 203 and 204: The figure shows the localization l
Page 205 and 206: with F HFT mix = − F P mix = −
Page 207 and 208: The input keyword to activate the c
Page 209 and 210: To each walker r j , we assign a li
Page 211 and 212: 37 Magnetic fields and the fixed-ph
Page 213 and 214: 38 Analysis of the performance of C
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Page 217 and 218: 39.2 Implementation basics and perf
Page 219 and 220: • Use ‘endif’ and ‘enddo’
Page 221 and 222: • Evidence of testing on serial a
Page 223 and 224: B Appendix 2: Automatic testing of
Page 225 and 226: • Delete any eepot.data and densi
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Page 229: - ‘head -n 1 /etc/redhat-release
Page 233 and 234: inary executable. CASINO does not r
Page 235 and 236: otherwise. The following tags are o
Page 237 and 238: [2] V.R. Saunders, R. Dovesi, C. Ro
Page 239 and 240: [50] W. Janke, Statistical Analysis
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CASINO manual - Theory of Condensed Matter

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