Pallavi-Banerjee21 / votca

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votca interface with espresso #132

Closed GoogleCodeExporter closed 8 years ago

GoogleCodeExporter commented 8 years ago
What steps will reproduce the problem?
1.running csg-tutorials/methanol/ibi_espresso
2.
3.

What is the expected output? What do you see instead?
Error in startup script: blockfile_read_auto_variable: setmd verlet_flag 1 
reported: unknown md variable "verlet_flag"
    while executing
"error "blockfile_read_auto_variable: setmd $vname $data reported: $error""
    (procedure "blockfile" line 22)
    invoked from within
"blockfile $in read auto"
    invoked from within
"while { [blockfile $in read auto] != "eof" } {}"
    (file "esp.run.tcl.kA58S" line 2)

Callstack:
/home/adminuser/votca_ctp/share/votca/scripts/inverse/inverse.sh - linenumber 
234
    do_external - linenumber 170 in /home/adminuser/votca_ctp/share/votca/scripts/inverse/functions_common.sh
        /home/adminuser/votca_ctp/share/votca/scripts/inverse/run_espresso.sh - linenumber 146
            critical - linenumber 4 (see 'csg_call --cat function critical')
                die - linenumber 2 (see 'csg_call --cat function die')
################################################################################
###############################
#                                                                               
                              #
# ERROR:                                                                        
                              #
# critical: 'Espresso esp.run.tcl.kA58S' failed                                 
                              #
# For details see the logfile 
/home/adminuser/votca_ctp/src/csg-tutorials/methanol/ibi_espresso/2/inverse.log 
#
#                                                                               
                              #
################################################################################
###############################
die: (called from 6981)  CSG_MASTER_PID is 5739
die: pids to kill:  5739 6981

What version of the product are you using? On what operating system?
votca-csg-1.2.3   
ubuntu 12.10 on virtual machine(Oracle VirtualBox)

Please provide any additional information below.

Original issue reported on code.google.com by ZCGuo1...@gmail.com on 17 Jun 2013 at 1:39

GoogleCodeExporter commented 8 years ago

Original comment by jungh...@votca.org on 17 Jun 2013 at 3:55