X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fjobfiles.py;h=2b16ba375de196a5ca2187ec615e591640867ece;hb=78e8cb3f098dd1ac48d7036c1a27457dfee55663;hp=048e03092ec353681e72250e936db49185bb11e0;hpb=2dc2941290afa8acdf82d37f1828110e2d257b61;p=django_unres.git

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 048e030..2b16ba3 100644
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -226,9 +226,9 @@ CUTOFF=7.00000 WCORR4=0.00000
       ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)      
       os.chdir('..')
      else:
+# instance.type == 'remd'
       tmp1=json.loads(instance.remd_multi_m)
       nreplicas=sum(map(int, tmp1))
-      
 # hardcoded for 4 core nodes with FGPROC=2
       nodes=int(nreplicas*2/4)
       reszta = nreplicas*2-nodes*4
@@ -245,7 +245,7 @@ CUTOFF=7.00000 WCORR4=0.00000
            f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs))
           else:
            tmp1=json.loads(instance.remd_multi_t)
-           f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'"'))
+           f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
       f1.close()
       f2.close()
       os.chdir('..')