[Pw_forum] Problems with CPMD Program
Huiqun Zhou
hqzhou at nju.edu.cn
Tue Oct 23 09:48:56 CEST 2007
Amos,
Your script just created an input file, co-14.in. You should add one line
something like:
$FPMD_COMMAND < co-14.in > co-14.out
after EOF.
Dr. Huiqun Zhou
Earth Sciences
Nanjing University, China
----- Original Message -----
From: "Amos Leffler" <amos at errno.com>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Tuesday, October 23, 2007 12:47 PM
Subject: [Pw_forum] Problems with CPMD Program
> Dear Forum,
> I am having trouble running the first stage of the CPMD program
> for CO. I should state that I was able to run the example21 program
> successfully so I know the compilation was successful.
> I copied the input for that program and made what I think are the proper
> changes to run CO using the INPUT_HOWTO file.
> The output is shown below.
>
>
> /home/amos/Desktop/espresso-3.2/examples/example40 : starting
>
> This example shows how to use cp.x to perform molecular dynamics
> simulation of medium to large systems.
>
> executables directory: /home/amos/Desktop/espresso-3.2/bin
> pseudo directory: /home/amos/Desktop/espresso-3.2/pseudo
> temporary directory: /home/amos/tmp
> checking that needed directories and files exist... done
>
> running cp.x as: /home/amos/Desktop/espresso-3.2/bin/cp.x
>
> cleaning /home/amos/tmp... done
>
> /home/amos/Desktop/espresso-3.2/examples/example40 : done
>
> where example40 is a new example. Note that the program simply ignores
> all of the input data and terminates. It should be noted that line 69
> had to be changed to FPMD_COMMAND
> from CP_COMMAND to get the "running cp.x to give an output.
> Hopefully someone will see something missing or incorrect.
>
> With thanks
>
> Amos Leffler
>
>
> unaffiliated
>
> ------------------------------------------------------------------------
> CPMD Input File
>
> #!/bin/sh
>
> # run from directory where this script is
> cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
> EXAMPLE_DIR=`pwd`
>
> # check whether echo has the -e option
> if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
>
> $ECHO
> $ECHO "$EXAMPLE_DIR : starting"
> $ECHO
> $ECHO "This example shows how to use cp.x to perform molecular dynamics"
> $ECHO "simulation of medium to large systems."
>
> # set the needed environment variables
> . ../environment_variables
>
> # required executables and pseudopotentials
> BIN_LIST="cp.x"
> PSEUDO_LIST="O.pz-rrkjus.UPF C.pz-vbc.UPF"
>
> $ECHO
> $ECHO " executables directory: $BIN_DIR"
> $ECHO " pseudo directory: $PSEUDO_DIR"
> $ECHO " temporary directory: $TMP_DIR"
> $ECHO " checking that needed directories and files exist...\c"
>
> # check for directories
> for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
> if test ! -d $DIR ; then
> $ECHO
> $ECHO "ERROR: $DIR not existent or not a directory"
> $ECHO "Aborting"
> exit 1
> fi
> done
> for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
> if test ! -d $DIR ; then
> mkdir $DIR
> fi
> done
> cd $EXAMPLE_DIR/results
>
> # check for executables
> for FILE in $BIN_LIST ; do
> if test ! -x $BIN_DIR/$FILE ; then
> $ECHO
> $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
> $ECHO "Aborting"
> exit 1
> fi
> done
>
> # check for pseudopotentials
> for FILE in $PSEUDO_LIST ; do
> if test ! -r $PSEUDO_DIR/$FILE ; then
> $ECHO
> $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
> $ECHO "Aborting"
> exit 1
> fi
> done
> $ECHO " done"
>
> # how to run executables
> FPMD_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
> $ECHO
> $ECHO " running cp.x as: $FPMD_COMMAND"
> $ECHO
>
> # clean TMP_DIR
> $ECHO " cleaning $TMP_DIR...\c"
> rm -rf $TMP_DIR/*
> $ECHO " done"
>
> # molecular dynamics calculation
> cat > co-14.in << EOF
> &control
> title = ' CO 14 molecules ',
> calculation = 'cp',
> restart_mode = 'from_scratch', ! 'restart',
> ndr = 50,
> ndw = -1,
> nstep = 10,
> iprint = 10,
> isave = 100,
> tstress = .TRUE.,
> tprnfor = .TRUE.,
> dt = 5.0d0,
> etot_conv_thr = 1.d-8,
> prefix = 'cp',
> pseudo_dir='$PSEUDO_DIR/',
> outdir='$TMP_DIR/',
> /
> &system
> ibrav = 2,
> celldm(1) = 6.244,
> celldm(2) = 0.0,
> celldm(3) = 0.0,
> celldm(4) = 0.0,
> celldm(5) = 0.0,
> celldm(6) = 0.0,
> nat = 28,
> ntyp = 2,
> nbnd = 70,
> nelec = 140,
> ecutwfc = 40.0,
> ecfixed = 68.0,
> qcutz = 68.0,
> q2sigma = 8.0,
> xc_type = 'PZ',
> /
> &electrons
> emass = 400.d0,
> emass_cutoff = 2.5d0,
> orthogonalization = 'ortho',
> ortho_eps = 5.d-8,
> ortho_max = 20,
> electron_dynamics = 'sd',
> electron_velocities = 'zero',
> electron_temperature = 'not_controlled',
> TFOR=.false,
> TNOSEP=.false,
> DELTAT=10,
> EMAEC=2,
> FRICE=0.05,
> /
> &ions
> ion_dynamics = 'none',
> ! ion_radius(1) = 0.8d0,
> ! ion_radius(2) = 0.5d0,
> ! ion_velocities = 'zero',
> ion_temperature = 'not_controlled'
> /
> &cell
> cell_dynamics = 'none',
> cell_velocities = 'zero',
> press = 0.0d0,
> wmass = 70000.0d0
> /
> ATOMIC_SPECIES
> C 12.0d0 C.pz-vbc.UPF
> O 16.0d0 O.pz-rrkjus.UPF
>
> ATOMIC_POSITIONS (Angstroms)
> C -0.307 -0.307 -0.307
> C 5.323 -0.307 -0.307
> C -0.307 5.323 -0.307
> C 5.323 5.323 -0.307
> C -0.307 -0.307 5.323
> C 5.323 -0.307 5.323
> C -0.307 5.323 5.323
> C 5.323 5.323 5.323
> C 3.122 0.307 2.815
> C 3.122 5.937 2.815
> C 0.307 2.508 3.122
> C 5.937 2.508 3.122
> C 2.508 2.508 5.937
> C 2.508 2.508 0.307
> O 0.307 0.307 0.307
> O 5.937 0.307 0.307
> O 0.307 5.937 0.307
> O 5.937 5.937 0.307
> O 0.307 0.307 5.937
> O 5.937 0.307 5.937
> O 0.307 5.937 5.937
> O 5.937 5.937 5.937
> O 2.508 -0.307 3.122
> O 2.508 5.323 3.122
> O -0.307 3.122 2.508
> O 5.937 3.122 2.508
> O 3.122 3.122 5.323
> O 3.122 3.122 -0.307
> EOF
>
> $ECHO
> $ECHO "$EXAMPLE_DIR : done"
>
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