[Pw_forum] Problem with Adenine

[Eduardo Kojy Takahashi]

Dear Sir,

We are trying to use PWSCF on IBM machines (sp3), in order to run adenine molecule, but we have encountered the following problem:

When running (in serial processing), the process stops with the following error message:

Fatal error in routine `allocate_complex_2d': Memory allocation failed

We are using the following input:

C5H5N5 molecule + relax
C5H5N5
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='C5H5N5',
    pseudo_dir = '/u/wyllian/PWSCF/pseudo//',
    outdir='/u/wyllian/PWSCF/tmp//'
 /
 &system
    ibrav=0, nat=15, ntyp=3,
    ecutwfc = 34.0, ecutrho = 144.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.3
 /
ATOMIC_SPECIES
 C 12.0107  C.pbe-van_bm.UPF
 H  1.00794 H.pbe-van_bm.UPF
 N 14.00674 N.pbe-van_bm.UPF
ATOMIC_POSITIONS {bohr}
 C -2.487557  1.436192  0.000000
 C  0.000000  5.744770  0.000000
 C  2.520289  4.289680  0.000000
 C  2.520289  1.379501  0.000000
 C  7.077921  1.977705  0.000000
 H -4.271399  0.406291  0.000000
 H -1.651255  9.784146  0.000000
 H  1.651255  9.784146  0.000000
 H  8.754838  0.781572  0.000000
 H  6.445254 -0.945077  0.000000
 N  0.000000  0.000000  0.000000
 N -2.487557  4.308577  0.000000
 N  0.000000  8.617154  0.000000
 N  4.855797  5.440072  0.000000
 N  4.799105  0.229109  0.000000   
CELL_PARAMETERS {cubic}
 28.0  0.0  0.0
  0.0 28.0  0.0
  0.0  0.0 28.0
K_POINTS {automatic}
 1 1 1 0 0 0

and the following script to submit the job:

#@ executable = run-adenina
#@ job_name = job
#@ error = erro1
#@ notify_user = phywbs at yahoo.com.br
#@ notification = complete
#@requirements = ((Feature == "power3") && (Memory >= 512))
#@ class = small 
#@ queue 


We have already done the following replacements in install/Make.ibm:

     -qalias=nointptr -I../include -O3 -qstrict -qarch=com \
 instead of
     -qalias=nointptr -I../include -O3 -qstrict -qarch=auto -qtune=auto \

 and

      LFLAGS = $(LIBS) -bmaxdata:2048000000
instead of 
      LFLAGS = $(LIBS) -s

What to do?

Thanks in advance.

Eduardo Kojy Takahashi
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