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fireball_18.02_ambertools_17 [2018/02/15 12:35]
jesus
fireball_18.02_ambertools_17 [2018/03/22 19:21] (current)
Line 30: Line 30:
   cp $FIREBALLHOME/​progs/​QMMM/​qm2/​qm2_extern_fb_module.F90 $AMBERHOME/​AmberTools/​src/​sander/​   cp $FIREBALLHOME/​progs/​QMMM/​qm2/​qm2_extern_fb_module.F90 $AMBERHOME/​AmberTools/​src/​sander/​
   cp $FIREBALLHOME/​progs/​QMMM/​qm2/​depend $AMBERHOME/​AmberTools/​src/​sander/​   cp $FIREBALLHOME/​progs/​QMMM/​qm2/​depend $AMBERHOME/​AmberTools/​src/​sander/​
-  cp $FIREBALLHOME/​progs/​QMMM/​qm2/​Makefile.sander.server $AMBERHOME/​AmberTools/​src/​sander/​+  cp $FIREBALLHOME/​progs/​QMMM/​qm2/​Makefile.sander.server $AMBERHOME/​AmberTools/​src/​sander/​Makefile
   cd $AMBERHOME   cd $AMBERHOME
   ./configure -intelmpi intel   ./configure -intelmpi intel
Line 39: Line 39:
  
   cd $FIREBALLHOME/​progs/​QMMM/​thym_qmmm   cd $FIREBALLHOME/​progs/​QMMM/​thym_qmmm
 +  wget http://​fireball.ftmc.uam.es/​Fdata_HCNO.tar.gz
 +  tar -xvf  Fdata_HCNO.tar.gz ​
   mpdboot   mpdboot
-  mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/​progsfireball_server+  mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/​progs/​fireball_server
   mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/​bin/​sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c thym_qmmm.inpcrd -x  answer.mdcrd -r answer.rst   mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/​bin/​sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c thym_qmmm.inpcrd -x  answer.mdcrd -r answer.rst
  
  
  
fireball_18.02_ambertools_17.1518694541.txt.gz ยท Last modified: 2018/02/15 12:35 (external edit)