ctest, bugfix, indentation standard

dftfeDevelopers · Jun 15, 2024 · d711596 · d711596
1 parent 6a37944
commit d711596
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Showing 9 changed files with 253 additions and 6 deletions.
diff --git a/src/dft/dft.cc b/src/dft/dft.cc
@@ -2310,11 +2310,7 @@ namespace dftfe
  pcout << std::endl;
  if (d_dftParamsPtr->verbosity == 0)
  pcout << "Starting SCF iterations...." << std::endl;
- while (((norm > d_dftParamsPtr->selfConsistentSolverTolerance) ||
- (d_dftParamsPtr->useEnergyResidualTolerance &&
- energyResidual >
- d_dftParamsPtr->selfConsistentSolverEnergyTolerance)) &&
- (scfIter < d_dftParamsPtr->numSCFIterations))
+ while (!scfConverged && (scfIter < d_dftParamsPtr->numSCFIterations))
  {
  dealii::Timer local_timer(d_mpiCommParent, true);
  if (d_dftParamsPtr->verbosity >= 1)
@@ -3444,6 +3440,9 @@ namespace dftfe
  d_dftParamsPtr->smearedNuclearCharges);
  if (d_dftParamsPtr->verbosity >= 1)
  pcout << "Energy residual : " << energyResidual << std::endl;
+ if (d_dftParamsPtr->reproducible_output)
+ pcout << "Energy residual : " << std::setprecision(4)
+ << energyResidual << std::endl;
  computing_timer.leave_subsection("Energy residual computation");
  }
  if (d_dftParamsPtr->computeEnergyEverySCF &&

diff --git a/src/dft/psiInitialGuess.cc b/src/dft/psiInitialGuess.cc
@@ -82,7 +82,7 @@ namespace dftfe
  DFTFE_PATH,
  Z,
  n,
- l); 
+ l);
  }
  }
  else

diff --git a/testsGPU/pseudopotential/complex/accuracyBenchmarks/outputMg2x_8 b/testsGPU/pseudopotential/complex/accuracyBenchmarks/outputMg2x_8
@@ -0,0 +1,154 @@
+number of atoms: 31
+number of atoms types: 1
+Z:12
+=============================================================================================================================
+number of electrons: 310
+number of eigen values: 180
+=============================================================================================================================
+Total number of k-points 2
+-----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
+v1 : 1.176399999999999935e+01 0.000000000000000000e+00 0.000000000000000000e+00
+v2 : 0.000000000000000000e+00 1.917200000000000060e+01 0.000000000000000000e+00
+v3 : 0.000000000000000000e+00 0.000000000000000000e+00 2.037584570023999930e+01
+-----------------------------------------------------------------------------------------
+-----Fractional coordinates of atoms------ 
+AtomId 0: 2.500000000000000000e-01 2.500000000000000000e-01 4.166666666669999741e-01
+AtomId 1: 2.500000000000000000e-01 0.000000000000000000e+00 2.500000000000000000e-01
+AtomId 2: 0.000000000000000000e+00 2.500000000000000000e-01 1.666666666670000019e-01
+AtomId 3: 0.000000000000000000e+00 0.000000000000000000e+00 5.000000000000000000e-01
+AtomId 4: 2.500000000000000000e-01 2.500000000000000000e-01 9.166666666670000296e-01
+AtomId 5: 2.500000000000000000e-01 0.000000000000000000e+00 7.500000000000000000e-01
+AtomId 6: 0.000000000000000000e+00 2.500000000000000000e-01 6.666666666670000296e-01
+AtomId 7: 0.000000000000000000e+00 5.000000000000000000e-01 0.000000000000000000e+00
+AtomId 8: 2.500000000000000000e-01 7.500000000000000000e-01 4.166666666669999741e-01
+AtomId 9: 2.500000000000000000e-01 5.000000000000000000e-01 2.500000000000000000e-01
+AtomId 10: 0.000000000000000000e+00 7.500000000000000000e-01 1.666666666670000019e-01
+AtomId 11: 0.000000000000000000e+00 5.000000000000000000e-01 5.000000000000000000e-01
+AtomId 12: 2.500000000000000000e-01 7.500000000000000000e-01 9.166666666670000296e-01
+AtomId 13: 2.500000000000000000e-01 5.000000000000000000e-01 7.500000000000000000e-01
+AtomId 14: 0.000000000000000000e+00 7.500000000000000000e-01 6.666666666670000296e-01
+AtomId 15: 5.000000000000000000e-01 0.000000000000000000e+00 0.000000000000000000e+00
+AtomId 16: 7.500000000000000000e-01 2.500000000000000000e-01 4.166666666669999741e-01
+AtomId 17: 7.500000000000000000e-01 0.000000000000000000e+00 2.500000000000000000e-01
+AtomId 18: 5.000000000000000000e-01 2.500000000000000000e-01 1.666666666670000019e-01
+AtomId 19: 5.000000000000000000e-01 0.000000000000000000e+00 5.000000000000000000e-01
+AtomId 20: 7.500000000000000000e-01 2.500000000000000000e-01 9.166666666670000296e-01
+AtomId 21: 7.500000000000000000e-01 0.000000000000000000e+00 7.500000000000000000e-01
+AtomId 22: 5.000000000000000000e-01 2.500000000000000000e-01 6.666666666670000296e-01
+AtomId 23: 5.000000000000000000e-01 5.000000000000000000e-01 0.000000000000000000e+00
+AtomId 24: 7.500000000000000000e-01 7.500000000000000000e-01 4.166666666669999741e-01
+AtomId 25: 7.500000000000000000e-01 5.000000000000000000e-01 2.500000000000000000e-01
+AtomId 26: 5.000000000000000000e-01 7.500000000000000000e-01 1.666666666670000019e-01
+AtomId 27: 5.000000000000000000e-01 5.000000000000000000e-01 5.000000000000000000e-01
+AtomId 28: 7.500000000000000000e-01 7.500000000000000000e-01 9.166666666670000296e-01
+AtomId 29: 7.500000000000000000e-01 5.000000000000000000e-01 7.500000000000000000e-01
+AtomId 30: 5.000000000000000000e-01 7.500000000000000000e-01 6.666666666670000296e-01
+-----------------------------------------------------------------------------------------
+Number Image Charges 2094
+
+Finite element mesh information
+-------------------------------------------------
+FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 3
+FE interpolating polynomial order for electrostatics solve: 3
+FE interpolating polynomial order for nodal electron density computation: 5
+number of elements: 1440
+number of degrees of freedom for the Kohn-Sham eigenvalue problem : 52791
+-------------------------------------------------
+
+Setting initial guess for wavefunctions....
+
+Reading initial guess for electron-density.....
+
+Pseudopotential initalization....
+
+Starting SCF iterations....
+Energy residual : 2.8460e+01
+Energy residual : 2.2528e+01
+Energy residual : 2.1117e+00
+Energy residual : 9.6181e-01
+Energy residual : 2.5866e-01
+Energy residual : 1.4833e-01
+Energy residual : 5.0433e-02
+Energy residual : 7.0491e-02
+Energy residual : 6.3258e-02
+Energy residual : 4.8374e-02
+Energy residual : 3.6016e-02
+Energy residual : 3.6163e-02
+Energy residual : 3.1624e-02
+Energy residual : 2.6834e-02
+Energy residual : 1.6281e-02
+Energy residual : 1.3537e-02
+Energy residual : 6.1284e-03
+Energy residual : 3.8847e-03
+Energy residual : 9.1916e-04
+Energy residual : 4.9047e-04
+Energy residual : 2.3086e-04
+Energy residual : 4.0514e-04
+Energy residual : 3.5866e-04
+Energy residual : 3.0853e-04
+Energy residual : 1.3754e-04
+Energy residual : 2.2222e-04
+Energy residual : 1.5146e-04
+Energy residual : 1.1316e-04
+Energy residual : 1.0185e-04
+Energy residual : 7.0003e-05
+Energy residual : 4.6342e-05
+Energy residual : 2.7636e-05
+Energy residual : 1.5984e-05
+Energy residual : 3.3789e-06
+Energy residual : 1.0235e-05
+Energy residual : 5.1345e-06
+Energy residual : 6.5343e-06
+Energy residual : 4.0463e-06
+Energy residual : 1.8893e-06
+Energy residual : 4.4723e-07
+Energy residual : 3.5242e-07
+Energy residual : 7.1301e-07
+Energy residual : 6.6343e-07
+Energy residual : 5.2183e-07
+Energy residual : 2.3832e-07
+Energy residual : 2.5120e-07
+Energy residual : 1.5266e-07
+Energy residual : 1.1084e-07
+Energy residual : 7.5416e-08
+Energy residual : 4.2787e-08
+SCF iterations converged to the specified tolerance after: 50 iterations.
+
+Energy computations (Hartree) 
+-------------------
+ Total energy: -1673.56610057
+
+Absolute values of ion forces (Hartree/Bohr)
+--------------------------------------------------------------------------------------------
+AtomId 0: 0.000820,0.001892,0.012176
+AtomId 1: 0.001957,0.000000,0.000544
+AtomId 2: 0.000000,0.001558,0.141588
+AtomId 3: 0.000050,0.000000,0.001169
+AtomId 4: 0.000591,0.001197,0.010672
+AtomId 5: 0.002144,0.000000,0.000842
+AtomId 6: 0.000000,0.000888,0.144485
+AtomId 7: 0.000007,0.000000,0.001078
+AtomId 8: 0.000820,0.001892,0.012176
+AtomId 9: 0.000298,0.000000,0.001855
+AtomId 10: 0.000000,0.001558,0.141588
+AtomId 11: 0.000007,0.000000,0.000027
+AtomId 12: 0.000591,0.001197,0.010672
+AtomId 13: 0.000615,0.000000,0.002027
+AtomId 14: 0.000000,0.000889,0.144485
+AtomId 15: 0.000048,0.000000,0.001309
+AtomId 16: 0.000820,0.001892,0.012176
+AtomId 17: 0.001957,0.000000,0.000544
+AtomId 18: 0.000059,0.001056,0.143329
+AtomId 19: 0.000039,0.000000,0.000261
+AtomId 20: 0.000591,0.001197,0.010672
+AtomId 21: 0.002144,0.000000,0.000842
+AtomId 22: 0.000059,0.001258,0.144065
+AtomId 23: 0.000007,0.000000,0.000710
+AtomId 24: 0.000820,0.001892,0.012176
+AtomId 25: 0.000298,0.000000,0.001855
+AtomId 26: 0.000059,0.001056,0.143329
+AtomId 27: 0.000007,0.000000,0.000171
+AtomId 28: 0.000591,0.001197,0.010672
+AtomId 29: 0.000615,0.000000,0.002027
+AtomId 30: 0.000059,0.001258,0.144065
+--------------------------------------------------------------------------------------------
diff --git a/testsGPU/pseudopotential/complex/jobscripts/crusher.slurm b/testsGPU/pseudopotential/complex/jobscripts/crusher.slurm
@@ -28,5 +28,7 @@ srun -n 6 -c 1 ./dftfe parameterFileMg2x_6.prm > outputMg2x_6
 
 srun -n 6 -c 1 ./dftfe parameterFileMg2x_7.prm > outputMg2x_7
 
+srun -n 6 -c 1 ./dftfe parameterFileMg2x_8.prm > outputMg2x_8
+
 srun -n 6 -c 1 ./dftfe parameterFileBe.prm > outputBe
 
diff --git a/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc b/testsGPU/pseudopotential/complex/jobscripts/frontierJobScript6GCDs6MPITasks.rc
@@ -30,4 +30,5 @@ srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_4.prm > outputMg
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_5.prm > outputMg2x_5
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_6.prm > outputMg2x_6
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_7.prm > outputMg2x_7
+srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_8.prm > outputMg2x_8
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileBe.prm > outputBe
diff --git a/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm b/testsGPU/pseudopotential/complex/jobscripts/matrixlabgpu18Tasks6GPUs.slurm
@@ -29,4 +29,5 @@ srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_4.prm > out
 srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_5.prm > outputMg2x_5
 srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_6.prm > outputMg2x_6
 srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_7.prm > outputMg2x_7
+srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileMg2x_8.prm > outputMg2x_8
 srun -n $SLURM_NTASKS --mpi=pmi2 $DFTFE_PATH/dftfe parameterFileBe.prm > outputBe
diff --git a/testsGPU/pseudopotential/complex/jobscripts/perlmutter.slurm b/testsGPU/pseudopotential/complex/jobscripts/perlmutter.slurm
@@ -33,5 +33,7 @@ srun ./dftfe parameterFileMg2x_6.prm > outputMg2x_6
 
 srun ./dftfe parameterFileMg2x_7.prm > outputMg2x_7
 
+srun ./dftfe parameterFileMg2x_8.prm > outputMg2x_8
+
 srun -n 6 -c 1 ./dftfe parameterFileBe.prm > outputBe
 
diff --git a/testsGPU/pseudopotential/complex/jobscripts/summit.lsf b/testsGPU/pseudopotential/complex/jobscripts/summit.lsf
@@ -25,4 +25,6 @@ jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe p
 
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_7.prm > outputMg2x_7
 
+jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_8.prm > outputMg2x_8
+
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileBe.prm > outputBe
diff --git a/testsGPU/pseudopotential/complex/parameterFileMg2x_8.prm b/testsGPU/pseudopotential/complex/parameterFileMg2x_8.prm
@@ -0,0 +1,86 @@
+set VERBOSITY = 0
+set REPRODUCIBLE OUTPUT=true
+set USE GPU=true
+subsection GPU 
+ set AUTO GPU BLOCK SIZES=false
+ set USE GPUDIRECT MPI ALL REDUCE = true
+ set USE ELPA GPU KERNEL=false
+end
+
+subsection Boundary conditions
+ set SMEARED NUCLEAR CHARGES=true
+ set FLOATING NUCLEAR CHARGES=true
+ set CONSTRAINTS FROM SERIAL DOFHANDLER = false
+ set CONSTRAINTS PARALLEL CHECK = false
+ set PERIODIC1 = true
+ set PERIODIC2 = true
+ set PERIODIC3 = true
+ set SELF POTENTIAL RADIUS = 3.0
+ set POINT WISE DIRICHLET CONSTRAINT =false
+end
+
+
+subsection DFT functional parameters
+ set EXCHANGE CORRELATION TYPE = 4
+ set PSEUDOPOTENTIAL CALCULATION = true
+ set PSEUDOPOTENTIAL FILE NAMES LIST = pseudoMg.inp
+ set SPIN POLARIZATION=1
+ set START MAGNETIZATION=0.1
+end
+
+
+subsection Finite element mesh parameters
+ set POLYNOMIAL ORDER = 3
+ subsection Auto mesh generation parameters
+ set AUTO ADAPT BASE MESH SIZE=false
+ set ATOM BALL RADIUS = 2.0
+ set BASE MESH SIZE = 4.0
+ set MESH SIZE AROUND ATOM = 1.0
+ set MESH SIZE AT ATOM = 1.0
+ end
+end
+
+subsection Geometry
+ set NATOMS=31
+ set NATOM TYPES=1
+ set ATOMIC COORDINATES FILE = coordinatesMg2x.inp
+ set DOMAIN VECTORS FILE = domainVectorsMg2x.inp
+ subsection Optimization
+ set ION FORCE = true
+ end
+end
+
+subsection Brillouin zone k point sampling options
+ set USE TIME REVERSAL SYMMETRY = false
+ subsection Monkhorst-Pack (MP) grid generation
+ set SAMPLING POINTS 1 = 2
+ set SAMPLING POINTS 2 = 1
+ set SAMPLING POINTS 3 = 1
+ set SAMPLING SHIFT 1 = 1
+ set SAMPLING SHIFT 2 = 0
+ set SAMPLING SHIFT 3 = 0
+ end
+end
+
+
+subsection Parallelization
+ set NPBAND=1
+ set NPKPT=2
+end
+
+subsection SCF parameters
+ set COMPUTE ENERGY EACH ITER = false
+ set MAXIMUM ITERATIONS = 100
+ set TEMPERATURE = 500
+ set TOLERANCE = 1e-6
+ set STARTING WFC=ATOMIC
+ set USE ENERGY RESIDUAL METRIC = true
+ subsection Eigen-solver parameters
+ set CHEBYSHEV POLYNOMIAL DEGREE = 20
+ set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 180
+ set CHEBY WFC BLOCK SIZE=90
+ set WFC BLOCK SIZE=90
+ set CHEBYSHEV FILTER TOLERANCE=1e-5
+ set SCALAPACKPROCS=2
+ end
+end