New test-set (md-gromacs) & suite (molecular-dynamics)

[uncle_fungus]

OK. I'll try it on a fresh install from git later on today.

[uncle_fungus]

Just installed afresh from the latest git code and all the tests work fine for me.

[Michael]

So no other ideas then? I tried it on another box too and experienced the same failures.

[uncle_fungus]

What distro are you using to test on?

[Michael]

Ubuntu and it had worked in the same configuration with 0.1 and 0.2 of md-gromacs

[uncle_fungus]

OK, I know why. Ubuntu uses dash as it's /bin/sh and it looks like it doesn't support something I added in 0.3 (not sure what yet).

Edit: I know what the problem is, it's I/O redirection. Patch coming shortly.

[uncle_fungus]

Patch for dash I/O redirection:

diff --git a/pts/test-resources/md-gromacs/install.sh b/pts/test-resources/md-gromacs/install.sh
index 40d3ec5..491f218 100644
--- a/pts/test-resources/md-gromacs/install.sh
+++ b/pts/test-resources/md-gromacs/install.sh
@@ -49,7 +49,7 @@ if [ -f $THIS_DIR/flopcount ]
     rm -f $THIS_DIR/flopcount
 fi
 mkdir $THIS_DIR/gmxbench
-tar -xvf gmxbench-3.0.tar.gz -C $THIS_DIR/gmxbench/ &>/dev/null
+tar -xvf gmxbench-3.0.tar.gz -C $THIS_DIR/gmxbench/ 1>/dev/null 2>&1

 case "\$1" in
 \"villin\")
@@ -75,12 +75,12 @@ esac

 case "\$2" in
 \"mpi\")
-       $THIS_DIR/gromacs333_/bin/grompp -np \$NUM_CPU_CORES -nov &>/dev/null
-       $THIS_DIR/mpich2_/bin/mpiexec -np \$NUM_CPU_CORES $THIS_DIR/gromacs333_/bin/mdrun &> $THIS_DIR/flopcount
+       $THIS_DIR/gromacs333_/bin/grompp -np \$NUM_CPU_CORES -nov 1>/dev/null 2>&1
+       $THIS_DIR/mpich2_/bin/mpiexec -np \$NUM_CPU_CORES $THIS_DIR/gromacs333_/bin/mdrun 1>$THIS_DIR/flopcount 2>&1
        ;;
 \"single-node\")
-       $THIS_DIR/gromacs333_/bin/grompp -nov &>/dev/null
-       $THIS_DIR/gromacs333_/bin/mdrun_single &> $THIS_DIR/flopcount
+       $THIS_DIR/gromacs333_/bin/grompp -nov 1>/dev/null 2>&1
+       $THIS_DIR/gromacs333_/bin/mdrun_single 1>$THIS_DIR/flopcount 2>&1
        ;;
 *)
        exit

[Michael]

Looks like that fixed it, thanks: http://global.phoronix-test-suite.co...0513-17000-220

[uncle_fungus]

Patch to add new *size info to profile (and change state to verified if that's ok).

diff --git a/pts/test-profiles/md-gromacs.xml b/pts/test-profiles/md-gromacs.xml
index 20da79f..bc08eea 100644
--- a/pts/test-profiles/md-gromacs.xml
+++ b/pts/test-profiles/md-gromacs.xml
@@ -4,8 +4,10 @@
                <TestType>Processor</TestType>
                <SoftwareType>Scientific</SoftwareType>
                <License>FREE</License>
-               <Status>UNVERIFIED</Status>
+               <Status>VERIFIED</Status>
                <Maintainer>Andrew Schofield</Maintainer>
+               <DownloadSize>30</DownloadSize>
+               <EnvironmentSize>231</EnvironmentSize>
        </TestProfile>
        <TestInformation>
                <Title>GROMACS MD Benchmark</Title>

[Michael]

Should be in git shortly.