[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"
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



More information about the users mailing list