<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Dear All,</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">I am using phcg to calculate vibration modes at the gamma point for a 100+ atom system.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">I might be wrong but I have seen a recover option for phcg. I am facing a
problem in restarting the phcg calculation after hitting my allowed walltime.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">I have only added the line recover=.true. into the initial phcg input file. The error msg for the restart run is:</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="background-color: transparent;">*** An error occurred in MPI_Allreduce</div><div style="background-color: transparent;">*** on communicator
MPI COMMUNICATOR 5 SPLIT FROM 3</div><div style="background-color: transparent;">*** MPI_ERR_TRUNCATE: message truncated</div><div style="background-color: transparent;">*** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)</div><div style="background-color: transparent;"><br></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;">There is an output file from this restart run that reads:</div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;"><br></div><div style="background-color: transparent;"> Program PHCG v.4.2 starts on 1Jan2014 at 21:43: 1 </div><div style="background-color: transparent;"><br></div><div
style="background-color: transparent;"> This program is part of the open-source Quantum ESPRESSO suite</div><div style="background-color: transparent;"> for quantum simulation of materials; please acknowledge</div><div style="background-color: transparent;"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div style="background-color: transparent;"> URL http://www.quantum-espresso.org", </div><div style="background-color: transparent;"> in publications or presentations arising from this work. More details at</div><div style="background-color: transparent;"> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</div><div style="background-color: transparent;"><br></div><div style="background-color: transparent;"> Parallel version (MPI), running on
32 processors</div><div style="background-color: transparent;"> R & G space division: proc/pool = 32</div><div style="background-color: transparent;"> file H.pz-vbc.UPF: wavefunction(s) 1S renormalized</div><div style="background-color: transparent;"><br></div><div style="background-color: transparent;"> Planes per process (thick) : nr3 = 216 npp = 7 ncplane = 46656</div><div style="background-color: transparent;"><br></div><div style="background-color: transparent;"> Proc/ planes cols G planes cols G columns G</div><div style="background-color: transparent;"> Pool (dense grid) (smooth grid) (wavefct grid)</div><div style="background-color: transparent;">
1 7 1118 159298 7 1118 159298 282 19926</div><div style="background-color: transparent;"> 2 7 1118 159298 7 1118 159298 282 19926</div><div style="background-color: transparent;"> 3 7 1118 159298 7 1118 159298 280 19920</div><div style="background-color: transparent;"> 4 7 1118 159298 7 1118 159298 280 19924</div><div style="background-color: transparent;"> 5 7 1118 159298 7 1118 159298 280 19924</div><div style="background-color:
transparent;"> 6 7 1118 159298 7 1118 159298 280 19924</div><div style="background-color: transparent;"> 7 7 1118 159294 7 1118 159294 280 19924</div><div style="background-color: transparent;"> 8 7 1118 159294 7 1118 159294 280 19924</div><div style="background-color: transparent;"> 9 7 1118 159294 7 1118 159294 280 19920</div><div style="background-color: transparent;"> 10 7 1118 159294 7 1118 159294 280 19920</div><div
style="background-color: transparent;"> 11 7 1120 159300 7 1120 159300 280 19920</div><div style="background-color: transparent;"> 12 7 1120 159300 7 1120 159300 280 19920</div><div style="background-color: transparent;"> 13 7 1119 159299 7 1119 159299 281 19923</div><div style="background-color: transparent;"> 14 7 1118 159290 7 1118 159290 280 19920</div><div style="background-color: transparent;"> 15 7 1118 159290 7 1118 159290 280
19920</div><div style="background-color: transparent;"> 16 7 1118 159298 7 1118 159298 280 19920</div><div style="background-color: transparent;"> 17 7 1118 159298 7 1118 159298 280 19920</div><div style="background-color: transparent;"> 18 7 1118 159298 7 1118 159298 280 19920</div><div style="background-color: transparent;"> 19 7 1118 159298 7 1118 159298 280 19920</div><div style="background-color: transparent;"> 20 7 1118 159298 7 1118 159298
280 19920</div><div style="background-color: transparent;"> 21 7 1118 159298 7 1118 159298 280 19920</div><div style="background-color: transparent;"> 22 7 1118 159294 7 1118 159294 280 19920</div><div style="background-color: transparent;"> 23 7 1118 159294 7 1118 159294 280 19920</div><div style="background-color: transparent;"> 24 7 1118 159294 7 1118 159294 280 19920</div><div style="background-color: transparent;"> 25 6 1118 159294 6
1118 159294 280 19920</div><div style="background-color: transparent;"> 26 6 1118 159294 6 1118 159294 280 19920</div><div style="background-color: transparent;"> 27 6 1118 159294 6 1118 159294 280 19920</div><div style="background-color: transparent;"> 28 6 1118 159294 6 1118 159294 280 19920</div><div style="background-color: transparent;"> 29 6 1118 159294 6 1118 159294 280 19920</div><div style="background-color: transparent;"> 30 6 1118
159294 6 1118 159294 280 19920</div><div style="background-color: transparent;"> 31 6 1118 159294 6 1118 159294 282 19926</div><div style="background-color: transparent;"> 32 6 1118 159294 6 1118 159294 282 19922</div><div style="background-color: transparent;"> tot 216 35781 5097465 216 35781 5097465 8969 637483</div><div style="background-color: transparent;"><br></div><div style="background-color: transparent;">The output file stops here before the "<span style="background-color: transparent;"> *** Starting Conjugate Gradient minimization ***" </span></div><div
style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;"><span style="background-color: transparent;">No CRASH file is created.</span></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;"><span style="background-color: transparent;"><br></span></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;">Is this a problem with the phcg v.4.2 or something else is wrong?</div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande',
sans-serif; font-style: normal;"><br></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;">Thanks,</div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;"><br></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;">wee-liat</div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;">Carnegie Mellon University</div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size:
16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;">USA</div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;"><span style="background-color: transparent;"><br></span></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;"><span style="background-color: transparent;"><br></span></div></div></body></html>