Hello everyone!

I am using Plumed-2.2.2 patched with Gromacs-5.1.2 (GPU version) to

run a WT-MetaD for a peptide-bilayer system. The three CVs I use are:

(1.) bilayer-peptide distance in z-direction,

(2.) backbone hydrogen bonds of the peptide (helical) and

(3.) Radius of gyration of C-alpha atoms of the peptide.

My simulations run only for half an hour at max. and then they crash

with this message:

[node083:20845] Signal: Segmentation fault (11)

[node083:20845] Signal code: Address not mapped (1)

[node083:20845] Failing at address: 0x2b39ed03ebfc

[node083:20845] [ 0] /usr/lib64/libpthread.so.0(+0xf100)[0x2b35da12d100]

[node083:20845] [ 1] /cluster/apps/plumed/2.3.5/gnu/lib/libplumed.so(_ZN4PLMD4bias5MetaD24computeReweightingFactorEv+0x467)[0x2b35d8578b67]

[node083:20845] [ 2] /cluster/apps/plumed/2.3.5/gnu/lib/libplumed.so(_ZN4PLMD4bias5MetaD6updateEv+0x3e4)[0x2b35d858bed4]

[node083:20845] [ 3] /cluster/apps/plumed/2.3.5/gnu/lib/libplumed.so(_ZN4PLMD10PlumedMain6updateEv+0x10a)[0x2b35d86bb9fa]

[node083:20845] [ 4] /cluster/apps/plumed/2.3.5/gnu/lib/libplumed.so(_ZN4PLMD10PlumedMain3cmdERKSsPv+0xcd9)[0x2b35d86bff99]

[node083:20845] [ 5] /cluster/apps/plumed/2.3.5/gnu/lib/libplumed.so(plumedmain_cmd+0x36)[0x2b35d86cba46]

[node083:20845] [ 6] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx(do_force_lowlevel+0x1a5f)[0x9dd70f]

[node083:20845] [ 7] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx(_Z19do_force_cutsVERLETP8_IO_FILEP9t_commrecP10t_inputreclP6t_nrnbP13gmx_wallcycleP14gmx_localtop_tP12gmx_groups_tPA3_fSE_P9history_tSE_SE_P9t_mdatomsP14gmx_enerdata_tP8t_fcdataPfP7t_graphP10t_forcerecP19interaction_const_tP11gmx_vsite_tSN_dS0_P9gmx_edsamii+0x20b5)[0x996645]

[node083:20845] [ 8] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx(do_force+0x31e)[0x999dde]

[node083:20845] [ 9] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx(do_md+0x534a)[0x4aa74a]

[node083:20845] [10] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx(mdrunner+0x17b8)[0x4c0068]

[node083:20845] [11] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx(_Z9gmx_mdruniPPc+0x1913)[0x4b0ab3]

[node083:20845] [12] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x240)[0x4d02e0]

[node083:20845] [13] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx(main+0x84)[0x497634]

[node083:20845] [14] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b35da35bb15]

[node083:20845] [15] /cluster/apps/gromacs/5.1.4/gnu_gpu-plumed/bin/gmx[0x49cdbd]

[node083:20845] *** End of error message ***

My plumed input file looks like this:

----------------------------------------------------------------------------------------------------

#

WHOLEMOLECULES ENTITY0=434-31089

c1: COM ATOMS=434-31089

#

WHOLEMOLECULES ENTITY0=1-433

c2: COM ATOMS=38-388

#

#Simulation box z-dimension is 13.42

#

d: DISTANCE ATOMS=c1,c2 COMPONENTS NOPBC

UPPER_WALLS ARG=d.z AT=7 KAPPA=1000.0 EXP=2 EPS=1 OFFSET=0 LABEL=uwall

bbh: COORDINATION GROUPA=59,78,88,98,117,139,154,176,195,205,215,234,256,271,293,312,322 GROUPB=100,119,141,156,178,197,207,217,236,258,273,295,314,324,334,353,375 R_0=0.25 D_0=0.0 NN=6 MM=12 PAIR

#

rg: GYRATION TYPE=RADIUS ATOMS=40,62,81,91,101,120,142,157,179,198,208,218,237,259,274,296,315,325,335,354,376

#

metad: METAD ARG=d.z,bbh,rg PACE=1000 HEIGHT=2.5 SIGMA=0.1,0.1,0.02 FILE=HILLS BIASFACTOR=30.0 TEMP=303.15 GRID_MIN=0.0,0.0,0.0 GRID_MAX=8.0,30.0,5.0 GRID_BIN=200,600,500 REWEIGHTING_NGRID=200,600,500 REWEIGHTING_NHILLS=50

#

#output commands

#

PRINT STRIDE=100 ARG=d.z,bbh,rg,metad.bias,uwall.bias,metad.rbias,metad.rct,metad.work FILE=COLVAR

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Does somebody have an idea, what might be possible wrong?