sander6/Linux compiled with pgf77 + mpipro

From: Jarrod Smith <>
Date: Thu 03 May 2001 10:11:16 -0500

Has anybody gotten this combo to work? I'm testing with dhfr, and after a
bit of setup the program stops. Here's what I get on stdout:

| Atom division among processors:
| 0 1263 2492
| Atom division among processors for gb:
| 0 1246 2492
| Running AMBER/MPI version on 2 nodes

  Unit 7 Error on OPEN:

  Unit 7 Error on OPEN:

Nothing telling shows up in the output file (it just ends after the ewald
setup time is printed). Here is the MACHINE file I'm using:

# setup for MPIPRO
setenv MPI_INCLUDE /usr/include
setenv MPI_LIBDIR /usr/lib
setenv MPI_LIB "-lmpipro_pgf -lmpipro -lpthread"
setenv MACHINE "linux/FreeBSD/Windows PC"
setenv MACH Linux

# CPP is the cpp for this machine
setenv CPP "/lib/cpp -traditional"
setenv CC "gcc "
setenv LOADCC "gcc "

# SYSDIR is the name of the system-specific source directory relative to
setenv SYSDIR Machines/g77

setenv FC "pgf77"
setenv OPT_0 "-g -tp p6 -Mnoframe"
setenv OPT_1 "-O1 -Munroll -tp p6 -Mnoframe"
setenv OPT_2 "-O2 -Munroll -tp p6 -Mnoframe"
setenv OPT_3 "-O2 -Munroll -tp p6 -Mnoframe"

setenv LOAD "pgf77 "

# little or no optimization:
setenv L0 "$FC -c $OPT_0"

# modest optimization (local scalar):
setenv L1 "$FC -c $OPT_1"

# high scalar optimization (but not vectorization):
setenv L2 "$FC -c $OPT_2"

# high optimization (may be vectorization, not parallelization):
setenv L3 "$FC -c $OPT_3"

# ranlib, if it exists
setenv RANLIB ranlib

Jarrod A. Smith
Research Asst. Professor, Biochemistry
Asst. Director, Center for Structural Biology
Computation and Molecular Graphics
Vanderbilt University
Received on Thu May 03 2001 - 08:11:16 PDT
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