diff --git a/nexus/lib/machines.py b/nexus/lib/machines.py index 96e426d8da..109e7f3ff0 100644 --- 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 index 15e1be725c..63873c095c 100644 --- 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()