Split mdsteps

examples/gpmdk/run/water/my_waterInput.in

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+INPUT FILE FOR THE GPMD PROGRAM
+===============================
+
+#LATTE parameters
+Latte{
+  JobName= GPMD
+  #BMLType= Ellpack
+  BMLType= Dense
+  #Method= GSP2
+  #Method= SP2
+  #Method= Diag
+  #Method= DiagEf
+  Method= DiagEfFull
+  MDim= -1
+  #Threshold= 1.0d-5
+  Threshold= 0.0
+  Verbose= 2  #Verbosity levels: Basic info(0), 1(Basic routines info), 2(Print Physics data), 3(Print Relevant Matrices), 5(Print auxiliary matrices), 10(Print all)
+  #Verbose= 10  #Verbosity levels: Basic info(0), 1(Basic routines info), 2(Print Physics data), 3(Print Relevant Matrices), 5(Print auxiliary matrices), 10(Print all)
+  #SCF variables#
+  #StopAt= "gpmdcov_Energ"
+  #StopAt= "gpmdcov_DM_Min"
+  #StopAt= "gpmdcov_FirstCharges"
+  MPulay= 10
+  #ZMat= ZSP
+  ZMat= Diag
+  PulayCoeff= 0.1
+  #MixCoeff= 0.6  #VALID FOR WAT
+  MixCoeff= 0.2
+  SCFTol= 1.0d-8
+  MaxSCFIter= 500
+  CoulAcc= 1.0d-5
+  TimeRatio= 10.0
+  #TimeStep= 0.2
+  TimeStep= 0.2
+  #TimeStep= 0.00
+  MDSteps= 2000
+  ParamPath= "../../tests/latteTBparams"
+  CoordsFile= coords_300.dat
+  #CoordsFile= coords_2088.dat
+  NlistEach= 10
+  MuCalcType= FromParts
+  EFermi= -0.0
+  #kBT= 0.04308695
+  #kBT= 0.025
+  kBT= 0.2
+  Entropy= T
+  DoKernel= F
+}
+
+#SP2 Solver
+SP2{
+  MinSP2Iter=           10
+  MaxSP2Iter=           200
+  SP2Tol=   1.0d-5
+  SP2Conv= Rel
+}
+
+#Graph-based SP2 parameters
+GSP2{
+
+  BMLType= Ellpack
+  GraphElement=         Atom
+  #PartitionType=        Box
+  PartitionType=        Block
+  #PartitionType=       Sedacs
+  NLGraphCut= 4.5
+  CovGraphFact= 4.5
+  NodesPerPart= 300
+  PartitionCount=      1
+  PartitionCountX=     1
+  PartitionCountY=     1
+  PartitionCountZ=     1
+  GraphThreshold=      0.00001
+  ErrLimit=             1.0e-12
+  PartEach= 1000
+  SmallSubgraphs= T
+  Alpha= 10
+  Mdim= -1
+}
+
+
+#Sparse propagation of the inverse overlap
+ZSP{
+  Verbose= 1
+  NFirst= 8
+  NRefI= 3
+  NRefF= 1
+  Int= .true.
+  NumthreshI= 1.0d-8
+  NumthreshF= 1.0d-5
+}
+
+#Extended Lagrangian parameters
+XLBO{
+  JobName= XLBO
+  Verbose= 1
+  Mprg_init= 2
+  MaxSCFIter= 0
+  MaxSCFInitIter= 50
+  NumThresh= 0.0
+}
+
+
+KERNEL{
+   XLBOLevel1= T
+   ScaledDelta= T
+   ScaledDeltaConstant= 0.2
+   KernelType= ByParts
+   #KernelType= Full
+   #KernelType= ByBlocks
+   BuildAlways= F
+   RankNUpdate= 2
+   KernelMixing= T
+   InitialMixingWith= DIIS
+   UpdateEach= 1
+   UpdateAfterBuild= T
+   Verbose= 1
+}
+
+GPMD{
+   DoVelocityRescale= F
+   #VRFactor= 1.0
+   WriteTrajectory= F
+   WriteCoordsEach= 10
+   LangevinMethod= Siva
+   LangevinDynamics= F
+   LangevinGamma= 0.01
+   InitialTemperature= 300.0
+   SymmetrizeGraph= T
+}

examples/gpmdk/run/water/my_waterInput_mod.in

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+INPUT FILE FOR THE GPMD PROGRAM
+===============================
+
+#LATTE parameters
+Latte{
+  JobName= GPMD
+  #BMLType= Ellpack
+  BMLType= Dense
+  #Method= GSP2
+  #Method= SP2
+  #Method= Diag
+  #Method= DiagEf
+  Method= DiagEfFull
+  MDim= -1
+  #Threshold= 1.0d-5
+  Threshold= 0.0
+  Verbose= 2  #Verbosity levels: Basic info(0), 1(Basic routines info), 2(Print Physics data), 3(Print Relevant Matrices), 5(Print auxiliary matrices), 10(Print all)
+  #Verbose= 10  #Verbosity levels: Basic info(0), 1(Basic routines info), 2(Print Physics data), 3(Print Relevant Matrices), 5(Print auxiliary matrices), 10(Print all)
+  #SCF variables#
+  #StopAt= "gpmdcov_Energ"
+  #StopAt= "gpmdcov_DM_Min"
+  #StopAt= "gpmdcov_FirstCharges"
+  MPulay= 10
+  #ZMat= ZSP
+  ZMat= Diag
+  PulayCoeff= 0.1
+  #MixCoeff= 0.6  #VALID FOR WAT
+  MixCoeff= 0.2
+  SCFTol= 1.0d-8
+  MaxSCFIter= 500
+  CoulAcc= 1.0d-5
+  TimeRatio= 10.0
+  #TimeStep= 0.2
+  TimeStep= 0.4
+  #TimeStep= 0.00
+  MDSteps= 2000
+  ParamPath= "../../tests/latteTBparams"
+  CoordsFile= coords_300.dat
+  #CoordsFile= coords_2088.dat
+  NlistEach= 10
+  MuCalcType= FromParts
+  EFermi= -0.0
+  #kBT= 0.04308695
+  #kBT= 0.025
+  kBT= 0.2
+  Entropy= T
+  DoKernel= T
+}
+
+#SP2 Solver
+SP2{
+  MinSP2Iter=           10
+  MaxSP2Iter=           200
+  SP2Tol=   1.0d-5
+  SP2Conv= Rel
+}
+
+#Graph-based SP2 parameters
+GSP2{
+
+  BMLType= Ellpack
+  GraphElement=         Atom
+  #PartitionType=        Box
+  PartitionType=        Block
+  #PartitionType=       Sedacs
+  NLGraphCut= 4.5
+  CovGraphFact= 4.5
+  NodesPerPart= 300
+  PartitionCount=      1
+  PartitionCountX=     1
+  PartitionCountY=     1
+  PartitionCountZ=     1
+  GraphThreshold=      0.00001
+  ErrLimit=             1.0e-12
+  PartEach= 1000
+  SmallSubgraphs= T
+  Alpha= 10
+  Mdim= -1
+}
+
+
+#Sparse propagation of the inverse overlap
+ZSP{
+  Verbose= 1
+  NFirst= 8
+  NRefI= 3
+  NRefF= 1
+  Int= .true.
+  NumthreshI= 1.0d-8
+  NumthreshF= 1.0d-5
+}
+
+#Extended Lagrangian parameters
+XLBO{
+  JobName= XLBO
+  Verbose= 1
+  Mprg_init= 2
+  MaxSCFIter= 0
+  MaxSCFInitIter= 50
+  NumThresh= 0.0
+}
+
+
+KERNEL{
+   XLBOLevel1= T
+   ScaledDelta= T
+   ScaledDeltaConstant= 0.2
+   KernelType= ByParts
+   #KernelType= Full
+   #KernelType= ByBlocks
+   BuildAlways= F
+   RankNUpdate= 2
+   KernelMixing= T
+   InitialMixingWith= DIIS
+   UpdateEach= 1
+   UpdateAfterBuild= T
+   Verbose= 1
+}
+
+GPMD{
+   DoVelocityRescale= F
+   #VRFactor= 1.0
+   WriteTrajectory= F
+   WriteCoordsEach= 10
+   LangevinMethod= Siva
+   LangevinDynamics= T
+   LangevinGamma= 0.01
+   InitialTemperature= 300.0
+   SymmetrizeGraph= T
+}