Merge pull request #1665 from recohen/supermuc

modifications for supermuc and bohr in qe
QMCPACK · Jun 27, 2019 · ca49547 · ca49547
2 parents 2097a41 + 4330fbe
commit ca49547
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Showing 2 changed files with 15 additions and 10 deletions.
diff --git a/nexus/lib/machines.py b/nexus/lib/machines.py
@@ -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':
@@ -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:
@@ -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:
@@ -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
@@ -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')

diff --git a/nexus/lib/pwscf_input.py b/nexus/lib/pwscf_input.py
@@ -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', 
@@ -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
@@ -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()
@@ -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
@@ -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()