mirror of https://gitlab.com/QEF/q-e.git
414 lines
13 KiB
Bash
Executable File
414 lines
13 KiB
Bash
Executable File
#!/bin/sh
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# Automated checks for coupling to QE codes
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#
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. ../../environment_variables
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#
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# You shouldn't need to modify anything below this line.
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#
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#
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# this takes some existing test inputs and primarily checks
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# that the wrappers for fortran and c work correctly with
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# different sets of processor counts and a subcommunicator.
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#
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# taken from examples - not sure it is really needed
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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ESPRESSO_ROOT=`cd ../../ ; pwd`
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ESPRESSO_TMPDIR=$ESPRESSO_ROOT/tmp/
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ESPRESSO_PSEUDO=$ESPRESSO_ROOT/pseudo/
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# no need to specify outdir and pseudo_dir in all *.in files
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export ESPRESSO_TMPDIR ESPRESSO_PSEUDO
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if test ! -d $ESPRESSO_TMPDIR
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then
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mkdir $ESPRESSO_TMPDIR
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fi
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# this is the current directory, where the test is executed
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TESTDIR=`pwd`
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# With no arguments, checks all *.in files
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# With an argument, checks files (ending with .in) matching the argument
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if test $# = 0
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then
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pwfiles=`/bin/ls *.pw.in`
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cpfiles=`/bin/ls *.cp.in`
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else
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pwfiles=`/bin/ls $*| grep "\.pw.in$"`
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cpfiles=`/bin/ls $*| grep "\.cp.in$"`
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fi
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########################################################################
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# function to get pseudopotentials from the web if missing
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########################################################################
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get_pp () {
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ppfiles=`grep UPF $1.in | awk '{print $3}'`
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for ppfile in $ppfiles
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do
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if ! test -f $ESPRESSO_PSEUDO/$ppfile ; then
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$ECHO "Downloading $ppfile to $ESPRESSO_PSEUDO...\c"
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$WGET $ESPRESSO_PSEUDO/$ppfile $NETWORK_PSEUDO/$ppfile 2> /dev/null
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if test $? != 0; then
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$ECHO "failed!"
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$ECHO "test $1 will not be executed"
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# status=1
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else
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$ECHO "success"
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# status=0
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fi
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fi
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done
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}
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########################################################################
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# function to test scf calculations - usage: check_scf "file prefix"
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########################################################################
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check_scf () {
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# get reference total energy (cut to 6 significant digits)
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e0=`grep ! $1.ref | tail -1 | awk '{printf "%12.6f\n", $5}'`
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# get reference number of scf iterations
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n0=`grep 'convergence has' $1.ref | tail -1 | awk '{print $6}'`
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# get reference initial force (cut to 4 significant digits)
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f0=`grep "Total force" $1.ref | head -1 | awk '{printf "%8.4f\n", $4}'`
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# get reference pressure
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p0=`grep "P= " $1.ref | tail -1 | awk '{print $6}'`
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#
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# note that only the final energy, pressure, number of iterations,
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# and only the initial force are tested - hopefully this should
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# cover the various MD and optimization cases as well as simple scf
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#
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e1=`grep ! $1.out | tail -1 | awk '{printf "%12.6f\n", $5}'`
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n1=`grep 'convergence has' $1.out | tail -1 | awk '{print $6}'`
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f1=`grep "Total force" $1.out | head -1 | awk '{printf "%8.4f\n", $4}'`
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p1=`grep "P= " $1.out | tail -1 | awk '{print $6}'`
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#
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if test "$e1" = "$e0"
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then
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if test "$n1" = "$n0"
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then
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if test "$f1" = "$f0"
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then
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if test "$p1" = "$p0"
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then
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$ECHO "passed"
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fi
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fi
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fi
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fi
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if test "$e1" != "$e0"
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then
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$ECHO "discrepancy in total energy detected"
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$ECHO "Reference: $e0, You got: $e1"
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fi
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if test "$n1" != "$n0"
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then
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$ECHO "discrepancy in number of scf iterations detected"
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$ECHO "Reference: $n0, You got: $n1"
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fi
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if test "$f1" != "$f0"
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then
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$ECHO "discrepancy in force detected"
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$ECHO "Reference: $f0, You got: $f1"
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fi
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if test "$p1" != "$p0"
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then
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$ECHO "discrepancy in pressure detected"
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$ECHO "Reference: $p0, You got: $p1"
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fi
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}
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########################################################################
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# function to test nscf calculations - usage: check_nscf "file prefix" "number"
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########################################################################
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check_nscf () {
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# get reference Fermi energy
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ef0=`grep Fermi $1.ref$2 | awk '{print $5}'`
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# get reference HOMO and LUMO
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eh0=`grep "highest occupied" $1.ref$2 | awk '{print $7}'`
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el0=`grep "highest occupied" $1.ref$2 | awk '{print $8}'`
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# get total polarization (for Berry's phase calculation)
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tf0=`grep " P = " $1.ref$2 | head -1 | awk '{printf "%7.5f", $3}'`
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#
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ef1=`grep Fermi $name.out$n | awk '{print $5}'`
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eh1=`grep "highest occupied" $1.out$2 | awk '{print $7}'`
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el1=`grep "highest occupied" $1.out$2 | awk '{print $8}'`
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tf1=`grep " P = " $1.out$2 | head -1 | awk '{printf "%7.5f", $3}'`
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#
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if test "$ef1" = "$ef0"
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then
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if test "$eh1" = "$eh0"
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then
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if test "$el1" = "$el0"
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then
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if test "$tf1" = "$tf0"
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then
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$ECHO "passed"
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fi
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fi
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fi
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fi
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if test "$ef1" != "$ef0"
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then
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$ECHO "discrepancy in Fermi energy detected"
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$ECHO "Reference: $ef0, You got: $ef1"
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fi
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if test "$eh1" != "$eh0"
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then
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$ECHO "discrepancy in HOMO detected"
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$ECHO "Reference: $eh0, You got: $eh1"
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fi
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if test "$el1" != "$el0"
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then
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$ECHO "discrepancy in LUMO detected"
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$ECHO "Reference: $el0, You got: $el1"
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fi
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if test "$tf1" != "$tf0"
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then
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$ECHO "discrepancy in polarization detected"
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$ECHO "Reference: $tf0, You got: $tf1"
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fi
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}
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########################################################################
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# function to test cp calculations - usage: check_cp "file prefix"
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########################################################################
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check_cp () {
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fname=$1.ref$2
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# get reference total energy (cut to 6 significant digits)
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e0=`grep "total energy =" $fname | tail -1 | awk '{printf "%18.6f\n", $4}'`
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# get reference number for stress matrix
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s0=`grep -A 3 "Total stress" $fname | tail -3 | tr '\n' ' ' | awk '{ printf "%-18.8f", $1+$2+$3+$4+$5+$6+$7+$8+$9 }'`
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# get reference eigenvalues
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v0u=`grep -A 2 "Eigenvalues (eV).*spin.*1" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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v0d=`grep -A 2 "Eigenvalues (eV).*spin.*2" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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# get average temperature over the step of the current execution
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t0=`grep -A 6 "Averaged Physical Quantities" $fname | tail -1 | awk '{ print $4 }'`
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# note that only the final energy, pressure, number of iterations,
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# and only the initial force are tested - hopefully this should
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# cover the various MD and optimization cases as well as simple scf
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#
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fname=$1.out$2
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e1=`grep "total energy =" $fname | tail -1 | awk '{printf "%18.6f\n", $4}'`
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s1=`grep -A 3 "Total stress" $fname | tail -3 | tr '\n' ' ' | awk '{ printf "%-18.8f", $1+$2+$3+$4+$5+$6+$7+$8+$9 }'`
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v1u=`grep -A 2 "Eigenvalues (eV).*spin.*1" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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v1d=`grep -A 2 "Eigenvalues (eV).*spin.*2" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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t1=`grep -A 6 "Averaged Physical Quantities" $fname | tail -1 | awk '{ print $4 }'`
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#
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#echo $e1
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#echo $s1
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#echo $v1
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#echo $t1
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#
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if test "$e1" = "$e0"
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then
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if test "$s1" = "$s0"
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then
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if test "$v1u" = "$v0u"
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then
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if test "$v1u" = "$v0u"
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then
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if test "$t1" = "$t0"
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then
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$ECHO " $2 passed"
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fi
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fi
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fi
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fi
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fi
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if test "$e1" != "$e0"
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then
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$ECHO "discrepancy in total energy detected"
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$ECHO "Reference: $e0, You got: $e1"
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fi
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if test "$s1" != "$s0"
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then
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$ECHO "discrepancy in stress detected"
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$ECHO "Reference: $s0, You got: $s1"
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fi
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if test "$v1u" != "$v0u"
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then
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$ECHO "discrepancy in eigenvalues detected"
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$ECHO "Reference: $v0u, You got: $v1u"
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fi
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if test "$v1d" != "$v0d"
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then
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$ECHO "discrepancy in eigenvalues detected"
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$ECHO "Reference: $v0d, You got: $v1d"
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fi
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if test "$t1" != "$t0"
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then
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$ECHO "discrepancy in average temperature"
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$ECHO "Reference: $t0, You got: $t1"
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fi
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}
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########################################################################
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# function to get wall times - usage: get_times "file prefix"
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########################################################################
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get_times () {
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# convert from "1h23m45.6s" to seconds
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# the following line prevents cases such as "2m 7.5s"
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grep 'WALL$' $1.ref | sed 's/m /m0/' > $1.tmp
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# in order to get cpu instead of wall time, replace $3 to $5
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tref=`awk '{ str = $5; h = m = s = 0;
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if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
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if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
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if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
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t += h * 3600 + m * 60 + s; }
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END { printf("%.2f\n", t); }' \
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$1.tmp`
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# as above for file *.out
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grep 'WALL$' $1.out | sed 's/m /m0/' > $1.tmp
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tout=`awk '{ str = $5; h = m = s = 0;
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if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
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if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
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if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
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t += h * 3600 + m * 60 + s; }
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END { printf("%.2f\n", t); }' \
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$1.tmp`
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/bin/rm $1.tmp
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# accumulate data
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totref=`echo $totref $tref | awk '{print $1+$2}'`
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totout=`echo $totout $tout | awk '{print $1+$2}'`
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}
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########################################################################
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# Perform here required checks on pw.x based tests
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########################################################################
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for file in $pwfiles
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do
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name=`basename $file .in`
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get_pp $name
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$ECHO "Checking $name..."
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###
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# run the code in the scratch directory
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#
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for res in 0 2 4 16
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do
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$ECHO "f2pw.x with $res reserved MPI ranks...\c"
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cd $ESPRESSO_TMPDIR
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$PARA_PREFIX $ESPRESSO_ROOT/COUPLE/examples/f2pw.x $PARA_POSTFIX \
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-i $TESTDIR/$name.in -nk 2 -ndiag 4 -nres $res > $TESTDIR/$name.f-$res.out
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if test $? != 0; then
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$ECHO "FAILED with error condition!"
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$ECHO "Input: $name.in, Output: $name.f-$res.out, Reference: $name.f-$res.ref"
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$ECHO "Aborting"
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exit 1
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fi
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cd $TESTDIR
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###
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if test -f $name.f-$res.ref ; then
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# reference file exists
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# Test for scf/relax/md/vc-relax
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#
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check_scf $name.f-$res
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#
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# extract wall time statistics
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#
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get_times $name.f-$res
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#
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else
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$ECHO "not checked, reference file not available "
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fi
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$ECHO "c2pw.x with $res reserved MPI ranks...\c"
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cd $ESPRESSO_TMPDIR
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$PARA_PREFIX $ESPRESSO_ROOT/COUPLE/examples/c2pw.x $PARA_POSTFIX \
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-i $TESTDIR/$name.in -nk 2 -nd 4 -nres $res > $TESTDIR/$name.c-$res.out
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if test $? != 0; then
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$ECHO "FAILED with error condition!"
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$ECHO "Input: $name.in, Output: $name.c-$res.out, Reference: $name.c-$res.ref"
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$ECHO "Aborting"
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exit 1
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fi
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cd $TESTDIR
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###
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if test -f $name.c-$res.ref ; then
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# reference file exists
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# Test for scf/relax/md/vc-relax
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#
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check_scf $name.c-$res
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#
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# extract wall time statistics
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#
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get_times $name.c-$res
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#
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else
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$ECHO "not checked, reference file not available "
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fi
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done
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#
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done
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########################################################################
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# Perform here required checks on cp.x based tests
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########################################################################
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for file in $cpfiles
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do
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name=`basename $file .in`
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get_pp $name
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$ECHO "Checking $name..."
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###
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# run the code in the scratch directory
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#
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for res in 0 2 4 16
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do
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$ECHO "f2cp.x with $res reserved MPI ranks...\c"
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cd $ESPRESSO_TMPDIR
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$PARA_PREFIX $ESPRESSO_ROOT/COUPLE/examples/f2cp.x $PARA_POSTFIX \
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-i $TESTDIR/$name.in -ndiag 4 -nres $res > $TESTDIR/$name.f-$res.out
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if test $? != 0; then
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$ECHO "FAILED with error condition!"
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$ECHO "Input: $name.in, Output: $name.f-$res.out, Reference: $name.f-$res.ref"
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$ECHO "Aborting"
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exit 1
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fi
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cd $TESTDIR
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###
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if test -f $name.f-$res.ref ; then
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# reference file exists
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# Test for scf/relax/md/vc-relax
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#
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check_cp $name.f-$res
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#
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# extract wall time statistics
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#
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get_times $name.f-$res
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#
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else
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$ECHO "not checked, reference file not available "
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fi
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$ECHO "c2cp.x with $res reserved MPI ranks...\c"
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cd $ESPRESSO_TMPDIR
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$PARA_PREFIX $ESPRESSO_ROOT/COUPLE/examples/c2cp.x $PARA_POSTFIX \
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-i $TESTDIR/$name.in -nd 4 -nres $res > $TESTDIR/$name.c-$res.out
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if test $? != 0; then
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$ECHO "FAILED with error condition!"
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$ECHO "Input: $name.in, Output: $name.c-$res.out, Reference: $name.c-$res.ref"
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$ECHO "Aborting"
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exit 1
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fi
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cd $TESTDIR
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###
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if test -f $name.c-$res.ref ; then
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# reference file exists
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# Test for scf/relax/md/vc-relax
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#
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check_cp $name.c-$res
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#
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# extract wall time statistics
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#
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get_times $name.c-$res
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#
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else
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$ECHO "not checked, reference file not available "
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fi
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done
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#
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done
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$ECHO "Total wall time (s) spent in this run: " $totout
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$ECHO "Reference : " $totref
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