ntwx for remd (trajcache)

[django_unres.git] / django_simple / todo / jobfiles.py

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index ce0cf44..c3484fa 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -126,7 +126,7 @@ CUTOFF=7.00000 WCORR4=0.00000
           type_line = 'reset_vel='+ str(instance.remd_nstex)\
              +' nstep='+str(instance.md_nstep)\
              +' ntwe='+str(instance.md_ntwe)\
-             +' ntwx='+str(instance.remd_nstex)\
+             +' ntwx='+str(instance.md_ntwx)\
              +' dt='+str(instance.md_dt)
           if instance.md_lang == 'langevin':
             type_line = type_line + ' lang=1 '
@@ -142,7 +142,7 @@ CUTOFF=7.00000 WCORR4=0.00000
           type_line2 = 'nrep='+str(instance.remd_nrep) \
              +' nstex='+str(instance.remd_nstex) \
              +' tlist mlist sync nsyn='+str(instance.remd_nstex)\
-             +' traj1file  rest1file '
+             +' traj1file  rest1file TRAJCACHE=200'
 
        if instance.md_start == 'pdbstart':
              type_line = type_line + ' preminim cart'
@@ -270,10 +270,10 @@ CUTOFF=7.00000 WCORR4=0.00000
 
 # write wham & cluster input
       with open(instance.jobdirname+'/file_wham.inp','w') as f:
-          if instance.md_nstep/instance.remd_nstex*nreplicas<=8000:
+          if instance.md_nstep/instance.md_ntwx*nreplicas<=8000:
               isampl=1
           else:
-              isampl=int(instance.md_nstep/instance.remd_nstex*nreplicas/8000)
+              isampl=int(instance.md_nstep/instance.md_ntwx*nreplicas/8000)
 
           if instance.md_pdbref:
             f.write('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
@@ -295,7 +295,7 @@ CUTOFF=7.00000 WCORR4=0.00000
           for element in tmp1:
               f.write('nr=1 temp='+element+' fi=0.0 0.0 0.0 0.0 0.0\n')
               f.write('kh= 0.0 Q0=0.0\n')
-          rec=instance.md_nstep/instance.remd_nstex
+          rec=instance.md_nstep/instance.md_ntwx
           f.write('nfile_cx=1 rec_start='+str(rec/10)
                   +' rec_end='+str(rec)+' totraj='+str(nreplicas)+'\n')
           f.write('file_MD000\n')