fireball_18.02_ambertools_17
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
|
fireball_18.02_ambertools_17 [2018/02/15 12:29] jesus |
fireball_18.02_ambertools_17 [2018/02/15 12:33] jesus |
||
|---|---|---|---|
| Line 1: | Line 1: | ||
| - | * ====== EXTERN ====== | + | ====== Fireball & Amber with EXTERN (mpi) ====== |
| Line 34: | Line 34: | ||
| ./configure -intelmpi intel | ./configure -intelmpi intel | ||
| make | make | ||
| + | |||
| + | ===== Run an Example ===== | ||
| Line 41: | Line 43: | ||
| mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/bin/sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c | 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 | thym_qmmm.inpcrd -x answer.mdcrd -r answer.rst | ||
| + | |||
| + | |||
| + | |||
fireball_18.02_ambertools_17.txt ยท Last modified: 2018/03/22 19:21 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
