NWChem isn't running properly

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Hi all,

In the past NWChem worked well on my cluster, but recently it doesn't run as I expect given that I put a very simple input for it to run, and all of the sudden the supposed calculation did not start. I am very puzzled as to what actually happened and why doesn't it work.

Following is my .nw input file (named MP2_run1.nw). The MP2-01.xyz file exists in the same directory as the .nw file and the submission script.

title "HCl+4H2O SIP Form MP2/cc-pVTZ Optimization Run #1"

scratch_dir   ./scratch
permanent_dir ./perm

charge 0

start HCl4H2O_MP2CCPVTZ_R01

geometry units angstrom noautosym noautoz
   load format xyz MP2-01.xyz
end

basis
   *  library  cc-pVTZ
end

driver
   xyz HCl4H2O_SIP_MP2CCPVTZ_run01
   maxiter 20
end

task mp2 optimize


Here is the submission script (the cluster is SGE-based).

#!/bin/bash

### SGE job parameters
#$ -N HCl4Wat_MP2CCPVTZ_MP2_1
#$ -q batch.q
#$ -l h_rt=20:00:00
#$ -pe orte 60
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
#$ -M myemail@someinstitution.edu

### BEGIN timestamp
echo ""
echo -n "BEGIN: "
date
echo ""

### Program Execution

workDir=/home/my_username/optimization/HCl4Wat/SIP/temp
mpirun -np 60 nwchem-6.5 $workDir/MP2_run1.nw > $workDir/MP2_run1.out

### END timestamp
echo ""
echo -n "END: "
date


NWChem output gave me the following (it didn't even give the database file corresponding to the "start" directive in the permanent directory as stated in the input file)

           Job information
           ---------------

    hostname        = compute-0-53.local
    program         = nwchem-6.5
    date            = Mon Feb  2 15:12:03 2015

    compiled        = Tue_Jan_20_21:30:05_2015
    source          = /home/wpornpat/NWChem-6.5
    nwchem branch   = 6.5
    nwchem revision = 26243
    ga revision     = 10506
    input           = /home/wpornpat/PTime_Khun/optimization/HCl4Wat/SIP/temp/MP2_run1.nw
    prefix          = MP2_run1.
    data base       = ./MP2_run1.db
    status          = startup
    nproc           =       60
    time left       =     -1s



           Memory information
           ------------------

    heap     =   13107198 doubles =    100.0 Mbytes
    stack    =   13107195 doubles =    100.0 Mbytes
    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total    =   52428793 doubles =    400.0 Mbytes
    verify   = yes
    hardfail = no


           Directory information
           ---------------------

  0 permanent = .
  0 scratch   = .




                                NWChem Input Module
                                -------------------


 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:    0        0        0        0        0        0        0        0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total:             0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

        allocation statistics:
                                              heap           stack
                                              ----           -----
        current number of blocks                 0               0
        maximum number of blocks                 0               0
        current total bytes                      0               0
        maximum total bytes                      0               0
        maximum total K-bytes                    0               0
        maximum total M-bytes                    0               0


It did not do anything at all, and immediately after that part of the output was the citation and running time summary. Could you please give me some suggestions as to what might happen or what do I need to do to fix this? Thank you.


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