Commit 2ce1c526 authored by Valentin Reis's avatar Valentin Reis

Adds qmcpack files.

parent 0cedcda9
Pipeline #5195 failed with stage
in 29 seconds
......@@ -29,6 +29,8 @@ in rec
mkdir $out/share/
ARGOTK_SHARE=share $out/bin/argotk --bash-completion-script argotk > $out/share/argotk.sh
cp -r share/* $out/share/
substituteInPlace $out/simple-H2O.xml --replace \
H2O.HF.wfs.xml $out/H2O.HF.wfs.xml
'';
});
......
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<?xml version="1.0"?>
<simulation>
<project id="H2O" series="1">
<application name="qmcapp" role="molecu" class="serial" version="0.2">
Simple Example of moleculear H2O
</application>
</project>
<particleset name="e">
<group name="u" size="4">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
2.9151687332e-01 -6.5123272502e-01 -1.2188463918e-01
5.8423636048e-01 4.2730406357e-01 -4.5964306231e-03
3.5228575807e-01 -3.5027014639e-01 5.2644808295e-01
-5.1686250912e-01 -1.6648002292e+00 6.5837023441e-01
</attrib>
</group>
<group name="d" size="4">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
3.1443445436e-01 6.5068682609e-01 -4.0983449009e-02
-3.8686061749e-01 -9.3744432997e-02 -6.0456005388e-01
2.4978241724e-02 -3.2862514649e-02 -7.2266047173e-01
-4.0352404772e-01 1.1927734805e+00 5.5610824921e-01
</attrib>
</group>
</particleset>
<particleset name="ion0" size="3">
<group name="O">
<parameter name="charge">6</parameter>
<parameter name="valence">4</parameter>
<parameter name="atomicnumber">8</parameter>
</group>
<group name="H">
<parameter name="charge">1</parameter>
<parameter name="valence">1</parameter>
<parameter name="atomicnumber">1</parameter>
</group>
<attrib name="position" datatype="posArray">
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
0.0000000000e+00 -1.4308249289e+00 1.1078707576e+00
0.0000000000e+00 1.4308249289e+00 1.1078707576e+00
</attrib>
<attrib name="ionid" datatype="stringArray">
O H H
</attrib>
</particleset>
<include href="H2O.HF.wfs.xml"/>
<!-- Hamiltonian -->
<hamiltonian name="h0" type="generic" target="e">
<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
<pairpot name="ELEMENT-ECP" type="pseudo" source="ion0" target="e" format="xml" wavefunction="psi0" >
<pseudo elementType="O" format="xml" href="O.BFD.xml" />
<pseudo elementType="H" format="xml" href="H.BFD.xml" />
</pairpot>
<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
</hamiltonian>
<init source="ion0" target="e"/>
<qmc method="vmc" move="pbyp" gpu="yes">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers"> 1 </parameter>
<parameter name="samplesperthread"> 64 </parameter>
<parameter name="stepsbetweensamples"> 1 </parameter>
<parameter name="substeps"> 5 </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="blocks"> 1 </parameter>
<parameter name="timestep"> 0.3 </parameter>
<parameter name="usedrift"> no </parameter>
</qmc>
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="minimumtargetwalkers"> 128 </parameter>
<parameter name="reconfiguration"> no </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="timestep"> 0.005 </parameter>
<parameter name="steps"> 10 </parameter>
<parameter name="blocks"> 200 </parameter>
<parameter name="nonlocalmoves"> yes </parameter>
</qmc>
</simulation>
......@@ -50,6 +50,7 @@ data TestType =
| TestPower
| TestSTREAM
| RunAMG
| RunQMCPack
| RunSTREAM
| RunLAMMPS deriving (Enum,Bounded,Show)
......@@ -193,6 +194,32 @@ configureTest = \case
|]
, isTest = IsTest
}
RunQMCPack ->
TestSpec
{ stackArgsUpdate = \sa -> sa
{ app = AppName "mpirun"
, args =
let tc = coerce (hwThreadCount sa):: Int
(ShareDir dirn) = shareDir sa
Right inpath = toText (dirn </> "simple-H2O.xml")
in
[ AppArg "-n"
, AppArg $ repr tc
, AppArg "qmcpack"
, AppArg inpath
]
, manifestName = "parallel.json"
, daemon = daemonBehavior
, cmdrun = runBehavior
, cmdlistenperformance = JustRun (StdOutLog "performance.csv")
(StdErrLog "performance.log")
, cmdlistenpower = JustRun (StdOutLog "power.csv") (StdErrLog "power.log")
, cmdlistenprogress = JustRun (StdOutLog "progress.csv")
(StdErrLog "progress.log")
}
, description = "Run QMCPACK in the argo stack."
, isTest = NotTest
}
RunAMG ->
TestSpec
{ stackArgsUpdate = \sa -> sa
......@@ -221,7 +248,7 @@ configureTest = \case
, cmdlistenprogress = JustRun (StdOutLog "progress.csv")
(StdErrLog "progress.log")
}
, description = "Set up and start daemon, run app in a container."
, description = "Run AMG in the argo stack."
, isTest = NotTest
}
RunSTREAM -> runAppSpec (AppName "stream_c_2000") []
......@@ -246,7 +273,7 @@ configureTest = \case
, cmdlistenprogress = JustRun (StdOutLog "progress.csv")
(StdErrLog "progress.log")
}
, description = "Set up and start daemon, run app in a container."
, description = "Run LAMMPS in the argo stack."
, isTest = NotTest
}
where
......
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