Dear All, Thanks for the reply. ?I have since compiled v5.0.2 but got the same error upon restart.
The initial output from the phcg run is shown below. ?I stopped it prematurely to test the restart capability: ? ? ?Program PHCG v.5.0.2 (svn rev. 9392) starts on ?3Jan2014 at 13:20:23? ? ? ?This program is part of the open-source Quantum ESPRESSO suite ? ? ?for quantum simulation of materials; please cite ? ? ? ? ?"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ? ? ? ? ? URL http://www.quantum-espresso.org";,? ? ? ?in publications or presentations arising from this work. More details at ? ? ?http://www.quantum-espresso.org/quote.php ? ? ?Parallel version (MPI), running on ? ?32 processors ? ? ?R & G space division: ?proc/nbgrp/npool/nimage = ? ? ?32 ? ?Info: using nr1, nr2, nr3 values from input ? ?Info: using nr1s, nr2s, nr3s values from input ? ? ?IMPORTANT: XC functional enforced from input : ? ? ?Exchange-correlation ? ? ?= ?SLA ?PZ ? NOGX NOGC ( 1 1 0 0 0) ? ? ?EXX-fraction ? ? ? ? ? ? ?= ? ? ? ?0.00 ? ? ?Any further DFT definition will be discarded ? ? ?Please, verify this is what you really want ? ? ? ? ? ? ? ?file H.pz-vbc.UPF: wavefunction(s) ?1S renormalized ? ? ? ?Parallelization info ? ? ?-------------------- ? ? ?sticks: ? dense ?smooth ? ? PW ? ? G-vecs: ? ?dense ? smooth ? ? ?PW ? ? ?Min ? ? ? ?1118 ? ?1118 ? ?280 ? ? ? ? ? ? ? 159290 ? 159290 ? 19920 ? ? ?Max ? ? ? ?1120 ? ?1120 ? ?282 ? ? ? ? ? ? ? 159300 ? 159300 ? 19926 ? ? ?Sum ? ? ? 35781 ? 35781 ? 8969 ? ? ? ? ? ? ?5097465 ?5097465 ?637483 ? ? ?Tot ? ? ? 17891 ? 17891 ? 4485 ? ?*** ?Starting Conjugate Gradient minimization ? ? ? ? *** ?*** ?pol. # ? 1 : 138 iterations ?*** ?pol. # ? 2 : 138 iterations ?*** ?pol. # ? 3 : 136 iterations ATOMIC_POSITIONS Se ? ? ? 0.000244440 ? 0.000055869 ? 0.221532863 Co ? ? ?-0.000378387 ? 0.106617176 ? 0.320298820 Se ? ? ? 0.142919561 ? 0.083743738 ? 0.333072366 P ? ? ? ?0.010001498 ? 0.214824211 ? 0.249814145 .(edited) . . . ?*** ?Starting Conjugate Gradient minimization ? ? ? ? *** ? ? ?d2ion: alpha = ? 0.50 ?*** ?mode # ? 1 : using asr ?*** ?mode # ? 2 : using asr ?*** ?mode # ? 3 : using asr ?*** ?mode # ? 4 : 126 iterations ?*** ?mode # ? 5 : 124 iterations ?*** ?mode # ? 6 : 126 iterations ?*** ?mode # ? 7 : 118 iterations Everything in the initial run seems fine. The restart phcg.x ouput shows this: ? ? ?Program PHCG v.5.0.2 (svn rev. 9392) starts on ?4Jan2014 at 12:29:52? ? ? ?This program is part of the open-source Quantum ESPRESSO suite ? ? ?for quantum simulation of materials; please cite ? ? ? ? ?"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ? ? ? ? ? URL http://www.quantum-espresso.org";,? ? ? ?in publications or presentations arising from this work. More details at ? ? ?http://www.quantum-espresso.org/quote.php ? ? ?Parallel version (MPI), running on ? ?32 processors ? ? ?R & G space division: ?proc/nbgrp/npool/nimage = ? ? ?32 ? ?Info: using nr1, nr2, nr3 values from input ? ?Info: using nr1s, nr2s, nr3s values from input ? ? ?IMPORTANT: XC functional enforced from input : ? ? ?Exchange-correlation ? ? ?= ?SLA ?PZ ? NOGX NOGC ( 1 1 0 0 0) ? ? ?EXX-fraction ? ? ? ? ? ? ?= ? ? ? ?0.00 ? ? ?Any further DFT definition will be discarded ? ? ?Please, verify this is what you really want ? ? ? ? ? ? ? ?file H.pz-vbc.UPF: wavefunction(s) ?1S renormalized ? ? ? ?Parallelization info ? ? ?-------------------- ? ? ?sticks: ? dense ?smooth ? ? PW ? ? G-vecs: ? ?dense ? smooth ? ? ?PW ? ? ?Min ? ? ? ?1118 ? ?1118 ? ?280 ? ? ? ? ? ? ? 159290 ? 159290 ? 19920 ? ? ?Max ? ? ? ?1120 ? ?1120 ? ?282 ? ? ? ? ? ? ? 159300 ? 159300 ? 19926 ? ? ?Sum ? ? ? 35781 ? 35781 ? 8969 ? ? ? ? ? ? ?5097465 ?5097465 ?637483 ? ? ?Tot ? ? ? 17891 ? 17891 ? 4485 ? The output stops here with a error msg from the pbs: An error occurred in MPI_Allreduce on communicator MPI COMMUNICATOR 9 SPLIT FROM 7 MPI_ERR_TRUNCATE: message truncated MPI_ERRORS_ARE_FATAL (your MPI job will now abort) I am not sure if this error is due to my compilers or mpi software (seems less probable as the initial run is ok) or is there something with the restart function in phcg? Thanks, wee liat -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140104/9c5151ab/attachment.html
