TCE restart on BlueGene/Q


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Hi Edoapra,

thank you for your answer. I tried the input and the integrals are written (so I can see files). However, the CCSD iterations look strange:
 t2 file size   =             7618
 t2 file name   = ./h2_tce.t2
 t2 file handle =       -996
CCSD iterations
 ---------------------------------------------------------
 Iter          Residuum       Correlation     Cpu    Wall 
 ---------------------------------------------------------
NEW TASK SCHEDULING
CCSD_T1_NTS --- OK
CCSD_T2_NTS --- OK
    1   0.0000000000484  -0.0000000000404     3.4     3.4
 -----------------------------------------------------------------
 Iterations converged
 CCSD correlation energy / hartree =        -0.000000000040354
 CCSD total energy / hartree       =        -0.926129209689597


However, on my workstation, it runs correctly. Do you have an idea, what might be the problem?

Thanks again,
Christopher