git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12605 f3b2605a-c512-4ea7-a41b-209d697bcdaa

bench/README

@@ -71,33 +71,49 @@ integration
 
 ----------------------------------------------------------------------
 
+Here is a src/Make.py command which will perform a parallel build of a
+LAMMPS executable "lmp_mpi" with all the packages needed by all the
+examples.  This assumes you have an MPI installed on your machine so
+that "mpicxx" can be used as the wrapper compiler.  It also assumes
+you have an Intel compiler to use as the base compiler.  You can leave
+off the "-cc mpi wrap=icc" switch if that is not the case.  You can
+also leave off the "-fft fftw3" switch if you do not have the FFTW
+(v3) installed as an FFT package, in which case the default KISS FFT
+library will be used.
+
+cd src
+Make.py -j 16 -p none molecule manybody kspace granular orig \
+  -cc mpi wrap=icc -fft fftw3 -a file mpi
+
+----------------------------------------------------------------------
+
 Here is how to run each problem, assuming the LAMMPS executable is
-named lmp_foo, and you are using the mpirun command to launch parallel
+named lmp_mpi, and you are using the mpirun command to launch parallel
 runs:
 
 Serial (one processor runs):
 
-lmp_foo < in.lj
-lmp_foo < in.chain
-lmp_foo < in.eam
-lmp_foo < in.chute
-lmp_foo < in.rhodo
+lmp_mpi < in.lj
+lmp_mpi < in.chain
+lmp_mpi < in.eam
+lmp_mpi < in.chute
+lmp_mpi < in.rhodo
 
 Parallel fixed-size runs (on 8 procs in this case):
 
-mpirun -np 8 lmp_foo < in.lj
-mpirun -np 8 lmp_foo < in.chain
-mpirun -np 8 lmp_foo < in.eam
-mpirun -np 8 lmp_foo < in.chute
-mpirun -np 8 lmp_foo < in.rhodo
+mpirun -np 8 lmp_mpi < in.lj
+mpirun -np 8 lmp_mpi < in.chain
+mpirun -np 8 lmp_mpi < in.eam
+mpirun -np 8 lmp_mpi < in.chute
+mpirun -np 8 lmp_mpi < in.rhodo
 
 Parallel scaled-size runs (on 16 procs in this case):
 
-mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.lj
-mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.chain.scaled
-mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.eam
-mpirun -np 16 lmp_foo -var x 4 -var y 4 < in.chute.scaled
-mpirun -np 16 lmp_foo -var x 2 -var y 2 -var z 4 < in.rhodo.scaled
+mpirun -np 16 lmp_mpi -var x 2 -var y 2 -var z 4 < in.lj
+mpirun -np 16 lmp_mpi -var x 2 -var y 2 -var z 4 < in.chain.scaled
+mpirun -np 16 lmp_mpi -var x 2 -var y 2 -var z 4 < in.eam
+mpirun -np 16 lmp_mpi -var x 4 -var y 4 < in.chute.scaled
+mpirun -np 16 lmp_mpi -var x 2 -var y 2 -var z 4 < in.rhodo.scaled
 
 For each of the scaled-size runs you must set 3 variables as -var
 command line switches.  The variables x,y,z are used in the input

examples/README

@@ -97,13 +97,15 @@ snap:     NVE dynamics for BCC tantalum crystal using SNAP potential
 tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
 voronoi:  test of Voronoi tesselation in compute voronoi/atom
 
-Here is a src/Make.py command which will build a LAMMPS executable
-"lmp_mpi" with all the packages needed by all the examples, with the
-exception of the accelerate example.  See the accelerate/README for
-Make.py commands suitable for its example scripts.
+Here is a src/Make.py command which will perform a parallel build of a
+LAMMPS executable "lmp_mpi" with all the packages needed by all the
+examples, with the exception of the accelerate sub-directory.  See the
+accelerate/README for Make.py commands suitable for its example
+scripts.
 
 cd src
-Make.py -p none std no-lib reax meam poems reaxc orig lib-all mpi
+Make.py -j 16 -p none std no-lib no-kokkos reax meam poems reaxc orig \
+  lib-all mpi
 
 Here is how you might run and visualize one of the sample problems:
 

src/Make.py

@@ -709,18 +709,31 @@ class Packages:
           plist.append("yes-%s" % one)
         elif "user-"+one in user:
           plist.append("yes-user-%s" % one)
-        elif one == '^' and one[1:] in std:
-          plist.append("no-%s" % one[1:])
-        elif one[0] == '^' and one[1:] in user:
-          plist.append("no-%s" % one[1:])
-        elif one[0] == '^' and "user-"+one[1:] in user:
-          plist.append("no-user-%s" % one[1:])
         elif one == "std" or one == "standard" or one == "user" or \
-              one == "lib" or one == "all": 
-          plist.append("yes-%s" % one)
-        elif one == "^std" or one == "^standard" or one == "^user" or \
-              one == "^lib" or one == "^all": 
-          plist.append("no-%s" % one[1:])
+              one == "lib" or one == "all": plist.append("yes-%s" % one)
+        elif one.startswith("yes-"):
+          if one[4:] in std: plist.append("yes-%s" % one[4:])
+          elif one[4:] in user: plist.append("yes-%s" % one[4:])
+          elif "user-"+one[4:] in user: plist.append("yes-user-%s" % one[4:])
+          elif one == "yes-std" or one == "yes-standard" or \
+                one == "yes-user" or one == "yes-lib" or one == "yes-all":
+            plist.append("yes-%s" % one[4:])
+          else: error("Invalid package name %s" % one)
+        elif one.startswith("no-"):
+          if one[3:] in std: plist.append("no-%s" % one[3:])
+          elif one[3:] in user: plist.append("no-%s" % one[3:])
+          elif "user-"+one[3:] in user: plist.append("no-user-%s" % one[3:])
+          elif one == "no-std" or one == "no-standard" or one == "no-user" or \
+              one == "no-lib" or one == "no-all":
+            plist.append("no-%s" % one[3:])
+          else: error("Invalid package name %s" % one)
+        elif one.startswith('^'):
+          if one[1:] in std: plist.append("no-%s" % one[1:])
+          elif one[1:] in user: plist.append("no-%s" % one[1:])
+          elif "user-"+one[1:] in user: plist.append("no-user-%s" % one[1:])
+          elif one == "^std" or one == "^standard" or one == "^user" or \
+              one == "^lib" or one == "^all": plist.append("no-%s" % one[1:])
+          else: error("Invalid package name %s" % one)
         elif one == "none": plist.append("no-all")
         elif one == "orig": plist.append(one)
         else: error("Invalid package name %s" % one)