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modifications for supermuc and bohr in qe #1665

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merged 6 commits into from
Jun 27, 2019
Merged

modifications for supermuc and bohr in qe #1665

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465a733
modifications for supermuc and bohr in qe
Jun 26, 2019
8ebf003
removing uneeded debug statement
Jun 27, 2019
514a891
fixed modifications for supermuc and bohr in qe
Jun 27, 2019
d3d8195
fixed modifications for supermuc and bohr in qe
Jun 27, 2019
66f76a7
fixed modifications for supermuc and bohr in qe
Jun 27, 2019
4330fbe
Merge branch 'develop' into supermuc
ye-luo Jun 27, 2019
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13 changes: 9 additions & 4 deletions nexus/lib/machines.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2892,13 +2892,16 @@ def write_job_header(self,job):
# machines at LRZ https://www.lrz.de/english/
class SuperMUC(Supercomputer):
name = 'supermuc'
requires_account = False
batch_capable = True
query_with_username = False

def write_job_header(self,job):
if job.queue is None:
job.queue = 'general'
#end if
if job.type is None:
job.type = 'parallel'
job.type = 'MPICH'
else:
job.type = job.type.lower()
if job.type=='mpich':
Expand All @@ -2916,7 +2919,7 @@ def write_job_header(self,job):
c+='#@ job_type = {0}\n'.format(job.type)
c+='#@ class = {0}\n'.format(job.queue)
c+='#@ node = {0}\n'.format(job.nodes)
if job.nodes<400:
if job.nodes<512:
icmin = 1
icmax = 1
else:
Expand All @@ -2934,6 +2937,8 @@ def write_job_header(self,job):
c+='#@ initialdir = {0}\n'.format(job.abs_dir)
c+='#@ output = {0}\n'.format(job.outfile)
c+='#@ error = {0}\n'.format(job.errfile)
c+='#@ energy_policy_tag = my_energy_tag\n'
c+='#@ minimize_time_to_solution = yes\n'
if job.email is None:
c+='#@ notification = never\n'
else:
Expand All @@ -2952,7 +2957,7 @@ def write_job_header(self,job):
elif intel and omp:
c+='module unload mpi.ibm\n'
c+='module load mpi.intel\n'
#c+='export OMP_NUM_THREADS={0}\n'.format(job.threads)
c+='export OMP_NUM_THREADS={0}\n'.format(job.threads)
#c+='module load mpi_pinning/hybrid_blocked\n'
#end if
return c
Expand Down Expand Up @@ -3298,7 +3303,7 @@ def write_job_header(self,job):
Skybridge( 1848, 2, 16, 64, 1000, 'srun', 'sbatch', 'squeue', 'scancel')
Redsky( 2302, 2, 8, 12, 1000, 'srun', 'sbatch', 'squeue', 'scancel')
Solo( 187, 2, 18, 128, 1000, 'srun', 'sbatch', 'squeue', 'scancel')
SuperMUC( 205, 4, 10, 256, 8,'mpiexec', 'llsubmit', 'llq','llcancel')
SuperMUC( 512, 1, 28, 256, 8,'mpiexec', 'llsubmit', 'llq','llcancel')
Stampede2( 4200, 1, 68, 96, 50, 'ibrun', 'sbatch', 'squeue', 'scancel')
Cades( 156, 2, 18, 128, 100, 'mpirun', 'qsub', 'qstat', 'qdel')
Summit( 4608, 2, 21, 512, 100, 'jsrun', 'bsub', 'bjobs', 'bkill')
Expand Down
12 changes: 6 additions & 6 deletions nexus/lib/pwscf_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -239,8 +239,8 @@ class PwscfInputBase(DevBase):
'hubbard_j0', 'hubbard_beta', 'hubbard_j',
'starting_ns_eigenvalue', 'angle1', 'angle2', 'fixed_magnetization',
'fe_step', 'efield_cart', 'london_c6', 'london_rvdw',
'starting_charge',
]
'starting_charge' ,
]

species_arrays = [
'starting_magnetization', 'hubbard_alpha', 'hubbard_u', 'hubbard_j0',
Expand Down Expand Up @@ -1518,7 +1518,7 @@ def incorporate_system(self,system,elem_order=None):
ndn = p.down_electron.count

self.system.ibrav = 0
self.system['celldm(1)'] = 1.0e0
# self.system['celldm(1)'] = 1.0e0
nions,nspecies = p.count_ions(species=True)
self.system.nat = nions
self.system.ntyp = nspecies
Expand All @@ -1527,7 +1527,7 @@ def incorporate_system(self,system,elem_order=None):
if not 'cell_parameters' in self:
self.cell_parameters = self.element_types['cell_parameters']()
#end if
self.cell_parameters.specifier = 'alat'
self.cell_parameters.specifier = 'bohr'
self.cell_parameters.vectors = s.axes.copy()

self.k_points.clear()
Expand Down Expand Up @@ -1612,7 +1612,7 @@ def incorporate_system_old(self,system,spin_polarized=None):
ndn = p.down_electron.count

self.system.ibrav = 0
self.system['celldm(1)'] = 1.0e0
# self.system['celldm(1)'] = 1.0e0
nions,nspecies = p.count_ions(species=True)
self.system.nat = nions
self.system.ntyp = nspecies
Expand All @@ -1627,7 +1627,7 @@ def incorporate_system_old(self,system,spin_polarized=None):
if not 'cell_parameters' in self:
self.cell_parameters = self.element_types['cell_parameters']()
#end if
self.cell_parameters.specifier = 'alat'
self.cell_parameters.specifier = 'bohr'
self.cell_parameters.vectors = s.axes.copy()

self.k_points.clear()
Expand Down