This seems to happen only in the OpenMP version. Quick fix: use FFTW instead of ESSL for OpenMP parallelization or FFTs (in make.sys, variables DFLAGS and FDFLAGS, set -D__LINUX_ESSL and -D__FFTW instead of -D__ESSL).
Paolo On Thu, 2014-07-17 at 18:34 -0400, James Buchwald wrote: > Hi all, > > While using Quantum ESPRESSO 5.1 compiled with the ESSL libraries on an > IBM Blue Gene/Q supercomputer, I've encountered a strange error when > using ultrasoft pseudopotentials with cp.x. While the calculation is > setting up, an error in the ESSL FFT routine is thrown: > > > Wave Initialization: random initial wave-functions > > Occupation number from init > > nbnd = 512 > > ... > > formf: eself= 2502.16598 > > formf: vps(g=0)= -0.0003512 rhops(g=0)= -0.0002271 > > formf: sum_g vps(g)= -3.0156511 sum_g rhops(g)= -1.0523839 > > formf: vps(g=0)= -0.0000199 rhops(g=0)= -0.0000383 > > formf: sum_g vps(g)= -0.3905463 sum_g rhops(g)= -0.7183677 > > Delta V(G=0): 0.067259Ry, 1.830222eV > > > > DCFT : 2538-2014 > > The routine must be initialized with the present value of (ARG NO. 9). > > This error only occurs when using ultrasoft pseudopotentials; > calculations with other pseudos complete successfully. I encounter this > both with my own input files and with example input files that have been > modified to use ultrasoft pseudopotentials. For example, here is an > input file (with atomic positions omitted) from CP example 04 (128 water > molecules) that has been modified to use ultrasoft pseudos; this is the > input file that produced the above error. > > > &control > > title = ' Water 128 molecules ', > > calculation = 'cp', > > restart_mode = 'from_scratch', ! 'restart', > > ndr = 50, > > ndw = -1, > > nstep = 10, > > iprint = 10, > > isave = 100, > > tstress = .TRUE., > > tprnfor = .TRUE., > > dt = 5.0d0, > > etot_conv_thr = 1.d-8, > > prefix = 'h2o', > > pseudo_dir='/gpfs/u/home/QSFC/QSFCbcjm/barn-shared/uspp/', > > outdir='/gpfs/u/home/QSFC/QSFCbcjm/barn-shared/espresso-5.1/tempdir/', > > / > > &system > > ibrav = 14, > > celldm(1) = 18.65, > > celldm(2) = 2.0, > > celldm(3) = 2.0, > > celldm(4) = 0.0, > > celldm(5) = 0.0, > > celldm(6) = 0.0, > > nat = 384, > > ntyp = 2, > > nbnd = 512, > > ecutwfc = 70.0, > > ecfixed = 68.0, > > qcutz = 68.0, > > q2sigma = 8.0, > > nr1b = 20, > > nr2b = 20, > > nr3b = 20, > > / > > &electrons > > emass = 400.d0, > > emass_cutoff = 2.5d0, > > orthogonalization = 'ortho', > > ortho_eps = 5.d-8, > > ortho_max = 25, > > electron_dynamics = 'sd', > > electron_velocities = 'zero', > > electron_temperature = 'not_controlled', > > / > > &ions > > ion_dynamics = 'none', > > ion_radius(1) = 0.8d0, > > ion_radius(2) = 0.5d0, > > ! ion_velocities = 'zero', > > ion_temperature = 'not_controlled' > > / > > &cell > > cell_dynamics = 'none', > > cell_velocities = 'zero', > > press = 0.0d0, > > wmass = 70000.0d0 > > / > > ATOMIC_SPECIES > > O 16.0d0 O.pbe-van_bm.upf > > H 1.0079d0 H.pbe-van_bm.upf > > ATOMIC_POSITIONS (crystal) > > Any help or advice would be appreciated! > > Best, > James > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
