gpaw/benchmark/2_M_copper-filament/input.py

 ###
-### GPAW benchmark case M: Copper Filament
+### GPAW benchmark: Copper Filament
 ###
 
 from __future__ import print_function
@@ -30,9 +30,15 @@ z = 4
 h = 0.22
 kpts = (1,1,8)
 txt = 'output.txt'
-maxiter = 24
+maxiter = 30
 parallel = {'sl_default': (2,2,64)}
-
+convergence = {'energy':      0.005,  # eV / electron
+               'density':     1.0e-4,
+               'eigenstates': 1.0e-5,  # eV^2 / electron
+               'bands': 'occupied',
+               'forces': float('inf')  # eV / Ang Max
+              }
+               
 # output benchmark parameters
 if rank == 0:
     print("#"*60)
@@ -47,22 +53,24 @@ if rank == 0:
     print("#"*60)
     print("")
 
-# compatibility hack for the eigensolver
-rmm = RMM_DIIS()
-rmm.niter = 2
 # setup parameters
 args = {'h': h,
         'nbands': -20,
         'occupations': FermiDirac(0.2),
         'kpts': kpts,
         'xc': 'PBE',
-        'mixer': Mixer(0.1, 5, 100),
-        'eigensolver': rmm,
+        'mixer': Mixer(0.15, 3,  100),
+        'eigensolver': 'rmm-diis',
+        'convergence': convergence,
         'maxiter': maxiter,
-        'parallel': parallel,
-        'txt': txt}
+#        'txt': '-',
+        'txt': txt,
+        }
 if use_cuda:
     args['cuda'] = True
+try:
+    args['parallel'] = parallel
+except: pass
 
 # setup the system
 atoms = FaceCenteredCubic(directions=[[1,-1,0], [1,1,-2], [1,1,1]],

gpaw/benchmark/3_L_silicon-cluster/input.py

@@ -33,9 +33,15 @@ z = int(2 * radius / 5.43) + 1
 # other parameters
 h = 0.18
 txt = 'output.txt'
-maxiter = 24
+maxiter = 40
 bands_per_atom = 2.15
 parallel = {'sl_default': (8,8,64)}
+convergence = {'energy':      0.01,  # eV / electron
+               'density':     1.0e-3,
+               'eigenstates': 1.0e-5,  # eV^2 / electron
+               'bands': 'occupied',
+               'forces': float('inf')  # eV / Ang Max
+              }
 
 # build a spherical cluster in vacuum
 atoms = bulk('Si', cubic=True)
@@ -81,8 +87,9 @@ args = {'gpts': gpts,
         'nbands': nbands,
         'occupations': FermiDirac(0.05),
         'xc': 'LDA',
-        'mixer': Mixer(0.1, 5, 100),
+        'mixer': Mixer(0.02, 10, 100),
         'eigensolver': RMM_DIIS(blocksize=20),
+        'convergence': convergence,
         'maxiter': maxiter,
         'parallel': parallel,
         'txt': txt}

gpaw/build/build-CPU.md

@@ -2,6 +2,9 @@
 
 These instructions are in addition to the brief instructions in [README.md](../README.md).
 
+They cover versions 20.1.0, 20.10.0 and 21.1.0 of GPAW. The distutils-based versions
+prior to 20.1.0 are no longer supported by the benchmark suite.
+
 ## Detailed dependency list
 
 ### Libraries and Python interpreter