During the compilation process of KOKKOS, the reaxff_forces_omp.cpp file indicating that there was a error happend

[zhoujingyu13687306871]

Summary

During the compilation process of KOKKOS, an error occurred, indicating that there was a problem with the code in the reaxff_forces_omp.cpp file.

LAMMPS Version and Platform

lammps version: lammps-2Aug2023
Operating system: centos 7.9
GPU: V100
CPU: Intel(R) Xeon(R) Platinum 8255C CPU @ 2.50GHz

Compilation environment and compilation process
The environment is as follows:

module load openmpi/4.1.1_gcc9.3_cuda11.2 (compiled based on gcc/9.3 and cuda/11.2)
module load gcc/9.3
module load cuda/11.2
module load fftw/3.3.8
module load cmake/3.20.1

Compilation process

1. mkdir build&&cd build
2. cmake -D BUILD_MPI=yes -D BUILD_OMP=yes -D Kokkos_ARCH_HOSTARCH=SKX -DKokkos_ENABLE_HWLOC=on -D Kokkos_ARCH_GPUARCH=VOLTA70 -D LAMMPS_OMP_COMPAT=4 -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes -DKokkos_ENABLE_CUDA_UVM=on -DCMAKE_INSTALL_PREFIX= /data/home/sc000/run/z/soft/lammps-3Mar20/install -D LAMMPS_MACHINE=kokkos_cuda_openmpi -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -C . ./cmake/presets/kokkos-cuda.cmake ../cmake
3. make -j12 && make install

Error reporting:
When the make details reach 90%, the following error will appear:

/data/home/scv000/run/z/soft/lammps-2Aug2023/src/OPENMP/reaxff_forces_omp.cpp: In function ‘void ReaxFF::Init_Forces_noQEq_OMP(ReaxFF::reax_system*, ReaxFF::control_params*, ReaxFF::simulation_data*, ReaxFF::storage*, ReaxFF::reax_list**)’:
/data/home/scv000/run/z/soft/lammps-2Aug2023/src/OPENMP/reaxff_forces_omp.cpp:361:1: error: for statement expected before ‘}’ token
  361 | #endif
      | ^
/data/home/scv000/run/z/soft/lammps-2Aug2023/src/OPENMP/reaxff_forces_omp.cpp:356:20: error: barrier region may not be closely nested inside of work-sharing, ‘critical’, ‘ordered’, ‘master’, explicit ‘task’ or ‘taskloop’ region
  356 | #pragma omp barrier
      |                    ^
make[2]: *** [CMakeFiles/lammps.dir/data/home/scv000/run/z/soft/lammps-2Aug2023/src/OPENMP/reaxff_forces_omp.cpp.o] Error 1
make[1]: *** [CMakeFiles/lammps.dir/all] Error 2
make: *** [all] Error 2

Please help me check if there is a bug in the "reaxff_forces_omp.cpp" code causing this issue.

[akohlmey]

@zhoujingyu13687306871 Whether this is a bug or not, is going to be difficult to tell.
The first thing to work out would be to find the minimum number of packages that need to be included in order to trigger the compilation failure beyond REAXFF, OPENMP, and KOKKOS, if at all.

The second step would be to check if there is a difference from adding -D CMAKE_CXX_COMPILER=$PWD/../lib/kokkos/bin/nvcc_wrapper to your CMake command line. Sometimes the default compilation settings are not compatible with Kokkos and CUDA.

The third step could be trying the following change to the mentioned file:

  diff --git a/src/OPENMP/reaxff_forces_omp.cpp b/src/OPENMP/reaxff_forces_omp.cpp
  index 50157da594..26922add1e 100644
  --- a/src/OPENMP/reaxff_forces_omp.cpp
  +++ b/src/OPENMP/reaxff_forces_omp.cpp
  @@ -354,6 +354,9 @@ namespace ReaxFF {
         // Need to wait for all indices and tmp arrays accumulated.
   #if defined(_OPENMP)
   #pragma omp barrier
  +      {
  +        ;
  +      }
   #endif
   
   #if defined(_OPENMP)

This is a bit of a wild guess based on the line numbers and what we do elsewhere in the OPENMP package.

[zhoujingyu13687306871]

@zhoujingyu13687306871这是否是一个错误，很难说。 首先要解决的问题是找到需要包含的最小数量的包，以便触发 REAXFF、OPENMP 和 KOKKOS 之外的编译失败（如果有的话）。

第二步是检查与添加-D CMAKE_CXX_COMPILER=$PWD/../lib/kokkos/bin/nvcc_wrapper到 CMake 命令行是否存在差异。有时默认编译设置与 Kokkos 和 CUDA 不兼容。

第三步可能是尝试对上述文件进行以下更改：

  diff --git a/src/OPENMP/reaxff_forces_omp.cpp b/src/OPENMP/reaxff_forces_omp.cpp
  index 50157da594..26922add1e 100644
  --- a/src/OPENMP/reaxff_forces_omp.cpp
  +++ b/src/OPENMP/reaxff_forces_omp.cpp
  @@ -354,6 +354,9 @@ namespace ReaxFF {
         // Need to wait for all indices and tmp arrays accumulated.
   #if defined(_OPENMP)
   #pragma omp barrier
  +      {
  +        ;
  +      }
   #endif
   
   #if defined(_OPENMP)

根据行号以及我们在 OPENMP 包中其他地方所做的事情，这有点疯狂的猜测。

@akohlmey
1、I tried to add basic.cmake
cmake -D BUILD_MPI=yes -D BUILD_OMP=yes -D Kokkos_ARCH_HOSTARCH=SKX -DKokkos_ENABLE_HWLOC=on -D Kokkos_ARCH_GPUARCH=VOLTA70 -D LAMMPS_OMP_COMPAT=4 -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes -DKokkos_ENABLE_CUDA_UVM=on -DCMAKE_INSTALL_PREFIX= /data/home/sc000/run/z/soft/lammps-3Mar20/install -D LAMMPS_MACHINE=kokkos_cuda_openmpi -C ../cmake/presets/basic.cmake -C . ./cmake/presets/kokkos-cuda.cmake ../cmake
it works well, no error

but I try basic.cmake + -D PKG_REAXFF +-D PKG_REPLICA -D PKG_OPENMP, command as follows:
cmake -D BUILD_MPI=yes -D BUILD_OMP=yes -D Kokkos_ARCH_HOSTARCH=SKX -DKokkos_ENABLE_HWLOC=on -D Kokkos_ARCH_GPUARCH=VOLTA70 -D LAMMPS_OMP_COMPAT=4 -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes -D PKG_REAXFF=yes -D PKG_REPLICA=yes -D PKG_OPENMP=yes -DKokkos_ENABLE_CUDA_UVM=on -DCMAKE_INSTALL_PREFIX=/data/home/sc000/run/z/soft/lammps-3Mar20/install -D LAMMPS_MACHINE=kokkos_cuda_openmpi -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake
it doesn't work well , errors happend, and I tried to add most.cmake to compile, but it also got an error。

2、adding -D CMAKE_CXX_COMPILER=$PWD/../lib/kokkos/bin/nvcc_wrapper to command
cmake -D BUILD_MPI=yes -D BUILD_OMP=yes -D Kokkos_ARCH_HOSTARCH=SKX -DKokkos_ENABLE_HWLOC=on -D Kokkos_ARCH_GPUARCH=VOLTA70 -D LAMMPS_OMP_COMPAT=4 -D Kokkos_ENABLE_CUDA=yes -D Kokkos_ENABLE_OPENMP=yes -DKokkos_ENABLE_CUDA_UVM=on -DCMAKE_INSTALL_PREFIX=/data/home/sc000/run/z/soft/lammps-3Mar20/install -D CMAKE_CXX_COMPILER=$PWD/../lib/kokkos/bin/nvcc_wrapper -D LAMMPS_MACHINE=kokkos_cuda_openmpi -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake
doesn't work too , the error as follows:

3、I've modified the reaxff_forces_omp.cpp file as you suggested, as shown in the image below: but when recompiling, there are still errors。

errors:
/data/home/scv000/run/z/soft/lammps-2Aug2023/src/OPENMP/reaxff_forces_omp.cpp: In function ‘void ReaxFF::Init_Forces_noQEq_OMP(ReaxFF::reax_system*, ReaxFF::control_params*, ReaxFF::simulation_data*, ReaxFF::storage*, ReaxFF::reax_list**)’: /data/home/scv000/run/z/soft/lammps-2Aug2023/src/OPENMP/reaxff_forces_omp.cpp:356:20: error: barrier region may not be closely nested inside of work-sharing, ‘critical’, ‘ordered’, ‘master’, explicit ‘task’ or ‘taskloop’ region 356 | #pragma omp barrier | ^ make[2]: *** [CMakeFiles/lammps.dir/data/home/scv000/run/z/soft/lammps-2Aug2023/src/OPENMP/reaxff_forces_omp.cpp.o] Error 1 make[2]: *** Waiting for unfinished jobs.... make[1]: *** [CMakeFiles/lammps.dir/all] Error 2 make: *** [all] Error 2

[akohlmey]

on 1) you didn't do what I asked you to do and the command lines you quote are inconsistent with what you say you did.
on 2) this error is unrelated and comes from compiling the Lepton library which is used by the LEPTON and COLVARS packages
on 3) I am not surprised that this provides no improvement. There is something very strange about the combination of compilers you are using and I suspect that the information you provide is not consistent with what actually happens.

Please run a compilation that completes and provide the output of lmp -h here.

[zhoujingyu13687306871]

1）你没有做我要求你做的事情，并且你引用的命令行与你所说的不一致。 2) 这个错误是不相关的，来自于编译 LEPTON 和 COLVARS 包所使用的 Lepton 库。 3) 对于这没有提供任何改进，我并不感到惊讶。您使用的编译器组合有一些非常奇怪的地方，我怀疑您提供的信息与实际发生的情况不一致。

请运行完成的编译并在此处提供输出lmp -h。

hello, I compiled lammps-2Aug2023 in RTX4090, the compilation process was smooth and no errors were reported. command as follows:
`module load openmpi/4.1.1_gcc9.3_ucx1.14.1_cuda11.8
module load cmake/3.22.0
module load fftw/3.3.10
cmake -DBUILD_MPI=ON -DBUILD_OMP=ON -D Kokkos_ARCH_ZEN2=ON -DKokkos_ARCH_ADA89=ON -DLAMMPS_OMP_COMPAT=4 -D Kokkos_ENABLE_CUDA=ON -DKokkos_ENABLE_OPENMP=ON -DKokkos_ENABLE_CUDA_LAMBDA=ON -DKokkos_ENABLE_CUDA_UVM=ON -DCMAKE_CXX_COMPILER=/HOME/scw6001/run/zhou/lammps-2Aug2023/lib/kokkos/bin/nvcc_wrapper -DCMAKE_INSTALL_PREFIX=/data/apps_4090/lammps/2Aug2023 -DLAMMPS_MACHINE=kokkos_cuda_mpi -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake

cmake --build . -- -j20
make install -j20`

But when I ran the script(script name: z.sh), I found that the following error would be reported during the operation of the job

On the computing node, I executed dmesg -T and found the following error. [Sun Nov 26 01:10:44 2023] NVRM: GPU at PCI:0000:c1:00: GPU-338227e2-b5c2-a2b2-a418-590f6cf56bee [Sun Nov 26 01:10:44 2023] NVRM: Xid (PCI:0000:c1:00): 31, pid=29506, name=lmp_kokkos_cuda, Ch 00000008, intr 00000000. MMU Fault: ENGINE GRAPHICS GPCCLIENT_T1_4 faulted @ 0x2b3f_96379000. Fault is of type FAULT_PDE ACCESS_TYPE_VIRT_READ [Sun Nov 26 01:10:44 2023] NVRM: GPU at PCI:0000:41:00: GPU-e42124c5-529e-8d9e-7182-df51416f136c [Sun Nov 26 01:10:44 2023] NVRM: Xid (PCI:0000:41:00): 31, pid=29504, name=lmp_kokkos_cuda, Ch 00000008, intr 00000000. MMU Fault: ENGINE GRAPHICS GPCCLIENT_T1_0 faulted @ 0x2ae2_38143000. Fault is of type FAULT_PDE ACCESS_TYPE_VIRT_READ [Sun Nov 26 01:10:44 2023] NVRM: Xid (PCI:0000:61:00): 31, pid=29505, name=lmp_kokkos_cuda, Ch 00000008, intr 00000000. MMU Fault: ENGINE GRAPHICS GPCCLIENT_T1_2 faulted @ 0x2b00_4c383000. Fault is of type FAULT_PDE ACCESS_TYPE_VIRT_READ [Sun Nov 26 01:10:44 2023] NVRM: Xid (PCI:0000:25:00): 31, pid=29503, name=lmp_kokkos_cuda, Ch 00000008, intr 00000000. MMU Fault: ENGINE GRAPHICS GPCCLIENT_T1_0 faulted @ 0x2af5_04045000. Fault is of type FAULT_PDE ACCESS_TYPE_VIRT_READ

I don’t know why there was such an error. When I compiled lammps, I added -DKokkos_ENABLE_CUDA_LAMBDA=ON -DKokkos_ENABLE_CUDA_UVM=ON advanced compilation options, which should be able to alleviate the problem of insufficient gpu memory. I packaged and uploaded the script and input file. I tried many methods, but none of them worked. , could you help analyze the reason? thank you very much
job.tar.gz

[zhoujingyu13687306871]

In addition, I would like to add that you mentioned lmp -h yesterday, but here it is lmp_kokkos_cuda_mpi -h
`lmp_kokkos_cuda_mpi -h

No OpenFabrics connection schemes reported that they were able to be
used on a specific port. As such, the openib BTL (OpenFabrics
support) will be disabled for this port.

Local host: g0194
Local device: mlx5_bond_0
Local port: 1
CPCs attempted: rdmacm, udcm

Large-scale Atomic/Molecular Massively Parallel Simulator - 2 Aug 2023 - Update 1

Usage example: lmp_kokkos_cuda_mpi -var t 300 -echo screen -in in.alloy

List of command line options supported by this LAMMPS executable:

-echo none/screen/log/both : echoing of input script (-e)
-help : print this help message (-h)
-in none/filename : read input from file or stdin (default) (-i)
-kokkos on/off ... : turn KOKKOS mode on or off (-k)
-log none/filename : where to send log output (-l)
-mdi '' : pass flags to the MolSSI Driver Interface
-mpicolor color : which exe in a multi-exe mpirun cmd (-m)
-cite : select citation reminder style (-c)
-nocite : disable citation reminder (-nc)
-nonbuf : disable screen/logfile buffering (-nb)
-package style ... : invoke package command (-pk)
-partition size1 size2 ... : assign partition sizes (-p)
-plog basename : basename for partition logs (-pl)
-pscreen basename : basename for partition screens (-ps)
-restart2data rfile dfile ... : convert restart to data file (-r2data)
-restart2dump rfile dgroup dstyle dfile ...
: convert restart to dump file (-r2dump)
-reorder topology-specs : processor reordering (-r)
-screen none/filename : where to send screen output (-sc)
-skiprun : skip loops in run and minimize (-sr)
-suffix gpu/intel/opt/omp : style suffix to apply (-sf)
-var varname value : set index style variable (-v)

OS: Linux "CentOS Linux 7 (Core)" 3.10.0-1160.25.1.el7_lustre.x86_64 x86_64

Compiler: GNU C++ 9.3.0 with OpenMP 4.5
C++ standard: C++14
MPI v3.1: Open MPI v4.1.1, package: Open MPI zhoujy@ln01 Distribution, ident: 4.1.1, repo rev: v4.1.1, Apr 24, 2021

Accelerator configuration:

KOKKOS package API: CUDA OpenMP Serial
KOKKOS package precision: double
OPENMP package API: OpenMP
OPENMP package precision: double
INTEL package API: OpenMP
INTEL package precision: single mixed double

Active compile time flags:

-DLAMMPS_GZIP
-DLAMMPS_PNG
-DLAMMPS_SMALLBIG
sizeof(smallint): 32-bit
sizeof(imageint): 32-bit
sizeof(tagint): 32-bit
sizeof(bigint): 64-bit

Available compression formats:

Extension: .gz Command: gzip
Extension: .bz2 Command: bzip2
Extension: .xz Command: xz
Extension: .lzma Command: xz
Extension: .lz4 Command: lz4

Installed packages:

AMOEBA ASPHERE BOCS BODY BPM BROWNIAN CG-DNA CG-SPICA CLASS2 COLLOID COLVARS
CORESHELL DIELECTRIC DIFFRACTION DIPOLE DPD-BASIC DPD-MESO DPD-REACT
DPD-SMOOTH DRUDE EFF EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX EXTRA-MOLECULE
EXTRA-PAIR FEP GRANULAR INTEL INTERLAYER KOKKOS KSPACE MANIFOLD MANYBODY MC
MEAM MESONT MGPT MISC ML-IAP ML-POD ML-RANN ML-SNAP MOFFF MOLECULE OPENMP OPT
ORIENT PERI PHONON PLUGIN POEMS PTM QEQ QTB REACTION REAXFF REPLICA RIGID
SHOCK SMTBQ SPH SPIN SRD TALLY UEF YAFF

List of individual style options included in this LAMMPS executable

• Atom styles:

amoeba angle angle/kk atomic atomic/kk
body bond bond/kk bpm/sphere charge
charge/kk dielectric dipole dipole/kk dpd
dpd/kk edpd electron ellipsoid full
full/kk hybrid hybrid/kk line mdpd
molecular molecular/kk oxdna peri sph
sphere sphere/kk spin spin/kk tdpd
template tri

• Integrate styles:

respa respa/omp verlet verlet/kk verlet/lrt/intel
verlet/split

• Minimize styles:

cg cg/kk fire/old fire hftn
quickmin sd spin spin/cg spin/lbfgs

• Pair styles:

adp adp/kk adp/omp agni agni/omp
aip/water/2dm aip/water/2dm/opt airebo airebo/intel
airebo/morse airebo/morse/intel airebo/morse/omp
airebo/omp amoeba atm beck beck/omp
body/nparticle body/rounded/polygon body/rounded/polyhedron
bop born born/coul/dsf born/coul/dsf/cs
born/coul/long born/coul/long/cs born/coul/long/omp
born/coul/msm born/coul/msm/omp born/coul/wolf
born/coul/wolf/cs born/coul/wolf/omp born/gauss
born/omp bpm/spring brownian brownian/omp brownian/poly
brownian/poly/omp buck buck6d/coul/gauss/dsf
buck6d/coul/gauss/long buck/coul/cut buck/coul/cut/intel
buck/coul/cut/kk buck/coul/cut/omp buck/coul/long
buck/coul/long/cs buck/coul/long/intel
buck/coul/long/kk buck/coul/long/omp buck/coul/msm
buck/coul/msm/omp buck/intel buck/kk
buck/long/coul/long buck/long/coul/long/omp buck/mdf
buck/omp colloid colloid/omp comb comb3
comb/omp cosine/squared coul/cut coul/cut/dielectric
coul/cut/global coul/cut/global/omp coul/cut/kk coul/cut/omp
coul/cut/soft coul/cut/soft/omp coul/debye coul/debye/kk
coul/debye/omp coul/diel coul/diel/omp coul/dsf coul/dsf/kk
coul/dsf/omp coul/exclude coul/long coul/long/cs
coul/long/dielectric coul/long/kk coul/long/omp coul/long/soft
coul/long/soft/omp coul/msm coul/msm/omp coul/shield
coul/slater/cut coul/slater/long coul/streitz coul/tt
coul/wolf coul/wolf/cs coul/wolf/kk coul/wolf/omp reax
mesont/tpm dpd dpd/ext dpd/ext/kk dpd/ext/omp
dpd/ext/tstat dpd/ext/tstat/kk dpd/ext/tstat/omp
dpd/fdt dpd/fdt/energy dpd/fdt/energy/kk dpd/intel
dpd/kk dpd/omp dpd/tstat dpd/tstat/kk dpd/tstat/omp
drip dsmc e3b eam eam/alloy
eam/alloy/intel eam/alloy/kk eam/alloy/omp eam/alloy/opt eam/cd
eam/cd/old eam/fs eam/fs/intel eam/fs/kk eam/fs/omp
eam/fs/opt eam/he eam/intel eam/kk eam/omp
eam/opt edip edip/multi edip/omp edpd
eff/cut eim eim/omp exp6/rx exp6/rx/kk
extep gauss gauss/cut gauss/cut/omp gauss/omp
gayberne gayberne/intel gayberne/omp gran/hertz/history
gran/hertz/history/omp gran/hooke gran/hooke/history
gran/hooke/history/kk gran/hooke/history/omp gran/hooke/omp
granular gw gw/zbl harmonic/cut harmonic/cut/omp
hbond/dreiding/lj hbond/dreiding/lj/omp
hbond/dreiding/morse hbond/dreiding/morse/omp hippo
hybrid hybrid/kk hybrid/overlay hybrid/overlay/kk
hybrid/scaled ilp/graphene/hbn ilp/graphene/hbn/opt
ilp/tmd ilp/tmd/opt kolmogorov/crespi/full
kolmogorov/crespi/z lcbop lebedeva/z lennard/mdf
line/lj list lj96/cut lj96/cut/omp
lj/charmm/coul/charmm lj/charmm/coul/charmm/implicit
lj/charmm/coul/charmm/implicit/kk
lj/charmm/coul/charmm/implicit/omp lj/charmm/coul/charmm/intel
lj/charmm/coul/charmm/kk lj/charmm/coul/charmm/omp
lj/charmm/coul/long lj/charmm/coul/long/intel
lj/charmm/coul/long/kk lj/charmm/coul/long/omp
lj/charmm/coul/long/opt lj/charmm/coul/long/soft
lj/charmm/coul/long/soft/omp lj/charmm/coul/msm
lj/charmm/coul/msm/omp lj/charmmfsw/coul/charmmfsh
lj/charmmfsw/coul/long lj/class2 lj/class2/coul/cut
lj/class2/coul/cut/kk lj/class2/coul/cut/omp
lj/class2/coul/cut/soft lj/class2/coul/long
lj/class2/coul/long/cs lj/class2/coul/long/kk
lj/class2/coul/long/omp lj/class2/coul/long/soft lj/class2/kk
lj/class2/omp lj/class2/soft lj/cubic lj/cubic/omp lj/cut
lj/cut/coul/cut lj/cut/coul/cut/dielectric lj/cut/coul/cut/dielectric/omp
lj/cut/coul/cut/kk lj/cut/coul/cut/omp
lj/cut/coul/cut/soft lj/cut/coul/cut/soft/omp
lj/cut/coul/debye lj/cut/coul/debye/dielectric
lj/cut/coul/debye/dielectric/omp lj/cut/coul/debye/kk
lj/cut/coul/debye/omp lj/cut/coul/dsf lj/cut/coul/dsf/kk
lj/cut/coul/dsf/omp lj/cut/coul/long
lj/cut/coul/long/cs lj/cut/coul/long/dielectric
lj/cut/coul/long/dielectric/omp lj/cut/coul/long/intel
lj/cut/coul/long/kk lj/cut/coul/long/omp
lj/cut/coul/long/opt lj/cut/coul/long/soft
lj/cut/coul/long/soft/omp lj/cut/coul/msm lj/cut/coul/msm/dielectric
lj/cut/coul/msm/omp lj/cut/coul/wolf
lj/cut/coul/wolf/omp lj/cut/dipole/cut
lj/cut/dipole/cut/kk lj/cut/dipole/cut/omp
lj/cut/dipole/long lj/cut/intel lj/cut/kk lj/cut/omp
lj/cut/opt lj/cut/soft lj/cut/soft/omp lj/cut/sphere
lj/cut/sphere/omp lj/cut/thole/long
lj/cut/thole/long/omp lj/cut/tip4p/cut
lj/cut/tip4p/cut/omp lj/cut/tip4p/long
lj/cut/tip4p/long/omp lj/cut/tip4p/long/opt
lj/cut/tip4p/long/soft lj/cut/tip4p/long/soft/omp lj/expand
lj/expand/coul/long lj/expand/coul/long/kk lj/expand/kk
lj/expand/omp lj/expand/sphere lj/expand/sphere/omp
lj/gromacs lj/gromacs/coul/gromacs lj/gromacs/coul/gromacs/kk
lj/gromacs/coul/gromacs/omp lj/gromacs/kk lj/gromacs/omp
lj/long/coul/long lj/long/coul/long/dielectric
lj/long/coul/long/intel lj/long/coul/long/omp
lj/long/coul/long/opt lj/long/dipole/long
lj/long/tip4p/long lj/long/tip4p/long/omp lj/mdf
lj/relres lj/relres/omp lj/sf/dipole/sf lj/sf/dipole/sf/omp
lj/smooth lj/smooth/linear lj/sf
lj/smooth/linear/omp lj/sf/omp lj/smooth/omp lj/spica
lj/sdk lj/spica/coul/long lj/sdk/coul/long
lj/spica/coul/long/omp lj/sdk/coul/long/omp
lj/spica/coul/msm lj/sdk/coul/msm lj/spica/coul/msm/omp
lj/sdk/coul/msm/omp lj/spica/kk lj/sdk/kk lj/spica/omp
lj/sdk/omp lj/switch3/coulgauss/long local/density lubricate
lubricateU lubricateU/poly lubricate/omp lubricate/poly
lubricate/poly/omp mdpd mdpd/rhosum meam
meam/c meam/c/kk meam/kk meam/ms meam/ms/kk
meam/spline meam/spline/omp meam/sw/spline mesocnt mesocnt/viscous
mgpt mie/cut mliap mliap/kk
mm3/switch3/coulgauss/long momb morse morse/kk
morse/omp morse/opt morse/smooth/linear
morse/smooth/linear/omp morse/soft multi/lucy multi/lucy/rx
multi/lucy/rx/kk nb3b/harmonic nm/cut nm/cut/coul/cut
nm/cut/coul/cut/omp nm/cut/coul/long
nm/cut/coul/long/omp nm/cut/omp nm/cut/split oxdna2/coaxstk
oxdna2/dh oxdna2/excv oxdna/coaxstk oxrna2/coaxstk oxdna/excv
oxdna/hbond oxdna2/hbond oxdna/stk oxdna2/stk oxdna/xstk
oxdna2/xstk oxrna2/dh oxrna2/excv oxrna2/hbond oxrna2/stk
oxrna2/xstk peri/eps peri/lps peri/lps/omp peri/pmb
peri/pmb/omp peri/ves pod polymorphic rann
reaxff reax/c reaxff/kk reax/c/kk reaxff/omp
reax/c/omp rebo rebo/intel rebo/omp resquared
resquared/omp saip/metal saip/metal/opt sdpd/taitwater/isothermal
smatb smatb/single smtbq snap snap/kk
soft soft/omp sph/heatconduction sph/idealgas
sph/lj sph/rhosum sph/taitwater sph/taitwater/morris
spin/dipole/cut spin/dipole/long spin/dmi spin/exchange
spin/exchange/biquadratic spin/magelec spin/neel srp
srp/react sw sw/angle/table sw/intel sw/kk
sw/mod sw/mod/omp sw/omp table table/kk
table/omp table/rx table/rx/kk tdpd tersoff
tersoff/kk tersoff/mod tersoff/mod/c tersoff/mod/c/omp
tersoff/mod/kk tersoff/mod/omp tersoff/omp tersoff/table
tersoff/table/omp tersoff/zbl tersoff/zbl/kk tersoff/zbl/omp
thole threebody/table tip4p/cut tip4p/cut/omp tip4p/long
tip4p/long/omp tip4p/long/soft tip4p/long/soft/omp tracker
tri/lj ufm ufm/omp ufm/opt vashishta
vashishta/kk vashishta/omp vashishta/table vashishta/table/omp
wf/cut ylz yukawa yukawa/colloid
yukawa/colloid/omp yukawa/kk yukawa/omp zbl
zbl/kk zbl/omp zero

• Bond styles:

bpm/rotational bpm/spring class2 class2/kk class2/omp
fene fene/expand fene/expand/omp fene/intel fene/kk
fene/nm fene/omp gaussian gromos gromos/omp
harmonic harmonic/intel harmonic/kk harmonic/omp
harmonic/restrain harmonic/shift harmonic/shift/cut
harmonic/shift/cut/omp harmonic/shift/omp hybrid
mesocnt mm3 morse morse/omp nonlinear
nonlinear/omp oxdna2/fene oxdna/fene oxrna2/fene quartic
quartic/omp special table table/omp zero

• Angle styles:

amoeba charmm charmm/intel charmm/kk charmm/omp
class2 class2/kk class2/omp class2/p6 cosine
cosine/buck6d cosine/delta cosine/delta/omp cosine/kk
cosine/omp cosine/periodic cosine/periodic/omp cosine/shift
cosine/shift/exp cosine/shift/exp/omp cosine/shift/omp
cosine/squared cosine/squared/omp cross dipole
dipole/omp fourier fourier/omp fourier/simple
fourier/simple/omp gaussian harmonic harmonic/intel
harmonic/kk harmonic/omp hybrid mesocnt mm3
quartic quartic/omp spica sdk spica/omp
sdk/omp table table/omp zero

• Dihedral styles:

charmm charmm/intel charmm/kk charmm/omp charmmfsw
class2 class2/kk class2/omp cosine/shift/exp
cosine/shift/exp/omp fourier fourier/intel fourier/omp
harmonic harmonic/intel harmonic/kk harmonic/omp helix
helix/omp hybrid multi/harmonic multi/harmonic/omp
nharmonic nharmonic/omp opls opls/intel opls/kk
opls/omp quadratic quadratic/omp spherical table
table/cut table/omp zero

• Improper styles:

amoeba class2 class2/kk class2/omp cossq
cossq/omp cvff cvff/intel cvff/omp distance
distharm fourier fourier/omp harmonic harmonic/intel
harmonic/kk harmonic/omp hybrid inversion/harmonic
ring ring/omp sqdistharm umbrella umbrella/omp
zero

• KSpace styles:

ewald ewald/dipole ewald/dipole/spin ewald/disp
ewald/disp/dipole ewald/omp msm msm/cg
msm/cg/omp msm/dielectric msm/omp pppm pppm/cg
pppm/cg/omp pppm/dielectric pppm/dipole pppm/dipole/spin
pppm/disp pppm/disp/dielectric pppm/disp/intel pppm/disp/omp
pppm/disp/tip4p pppm/disp/tip4p/omp pppm/intel pppm/kk
pppm/omp pppm/stagger pppm/tip4p pppm/tip4p/omp

• Fix styles

accelerate/cos acks2/reax acks2/reaxff acks2/reaxff/kk acks2/reax/kk
adapt adapt/fep addforce addtorque alchemy
amoeba/bitorsion amoeba/pitorsion append/atoms
atom/swap ave/atom ave/chunk ave/correlate
ave/correlate/long ave/grid ave/histo ave/histo/weight
ave/time aveforce balance bocs bond/break
bond/create bond/create/angle bond/react bond/swap
box/relax brownian brownian/asphere brownian/sphere
charge/regulation cmap colvars controller
damping/cundall deform deform/kk deposit ave/spatial
ave/spatial/sphere lb/pc lb/rigid/pc/sphere
client/md dpd/energy dpd/energy/kk drag drude
drude/transform/direct drude/transform/inverse dt/reset
dt/reset/kk edpd/source efield efield/tip4p ehex
electron/stopping electron/stopping/fit enforce2d
enforce2d/kk eos/cv eos/table eos/table/rx eos/table/rx/kk
evaporate external ffl filter/corotate flow/gauss
freeze freeze/kk gcmc gld gle
gravity gravity/kk gravity/omp grem halt
heat heat/flow hyper/global hyper/local imd
indent ipi langevin langevin/drude langevin/eff
langevin/kk langevin/spin lineforce manifoldforce meso/move
mol/swap momentum momentum/chunk momentum/kk move
msst mvv/dpd mvv/edpd mvv/tdpd neb
neb/spin nph nph/asphere nph/asphere/omp nph/body
nph/eff nph/kk nph/omp nph/sphere nph/sphere/omp
nphug npt npt/asphere npt/asphere/omp npt/body
npt/cauchy npt/eff npt/intel npt/kk npt/omp
npt/sphere npt/sphere/omp npt/uef numdiff numdiff/virial
nve nve/asphere nve/asphere/intel
nve/asphere/noforce nve/body nve/bpm/sphere nve/dot
nve/dotc/langevin nve/eff nve/intel nve/kk
nve/limit nve/line nve/manifold/rattle nve/noforce
nve/omp nve/sphere nve/sphere/kk nve/sphere/omp nve/spin
nve/tri nvk nvt nvt/asphere nvt/asphere/omp
nvt/body nvt/eff nvt/intel nvt/kk
nvt/manifold/rattle nvt/omp nvt/sllod nvt/sllod/eff
nvt/sllod/intel nvt/sllod/kk nvt/sllod/omp nvt/sphere nvt/sphere/omp
nvt/uef oneway orient/bcc orient/eco orient/fcc
pafi pair phonon pimd/langevin pimd
pimd/nvt planeforce poems polarize/bem/gmres
polarize/bem/icc polarize/functional pour
precession/spin press/berendsen print propel/self property/atom
property/atom/kk qbmsst qeq/comb qeq/comb/omp
qeq/dynamic qeq/fire qeq/point qeq/reaxff qeq/reax
qeq/reaxff/kk qeq/reax/kk qeq/reaxff/omp qeq/reax/omp qeq/shielded
qeq/slater qtb rattle reaxff/bonds reax/c/bonds
reaxff/bonds/kk reax/c/bonds/kk reaxff/species reax/c/species
reaxff/species/kk reax/c/species/kk recenter
restrain rhok rigid rigid/meso rigid/nph
rigid/nph/omp rigid/nph/small rigid/npt rigid/npt/omp rigid/npt/small
rigid/nve rigid/nve/omp rigid/nve/small rigid/nvt rigid/nvt/omp
rigid/nvt/small rigid/omp rigid/small rigid/small/omp rx
rx/kk saed/vtk setforce setforce/kk setforce/spin
sgcmc shake shake/kk shardlow shardlow/kk
smd sph sph/stationary spring spring/chunk
spring/rg spring/self srd store/force store/state
tdpd/source temp/berendsen temp/csld temp/csvr temp/rescale
temp/rescale/eff tfmc tgnpt/drude tgnvt/drude
thermal/conductivity ti/spring tmd ttm
ttm/grid ttm/mod tune/kspace vector viscosity
viscous viscous/kk viscous/sphere wall/body/polygon
wall/body/polyhedron wall/colloid wall/ees wall/gran
wall/gran/kk wall/gran/region wall/harmonic wall/lj1043
wall/lj126 wall/lj93 wall/lj93/kk wall/morse wall/piston
wall/reflect wall/reflect/kk wall/reflect/stochastic wall/region
wall/region/ees wall/srd wall/table widom

• Compute styles:

ackland/atom adf aggregate/atom angle angle/local
angmom/chunk ave/sphere/atom ave/sphere/atom/kk basal/atom
body/local bond bond/local born/matrix centro/atom
centroid/stress/atom chunk/atom chunk/spread/atom
cluster/atom cna/atom cnp/atom com com/chunk
contact/atom coord/atom coord/atom/kk count/type damage/atom
mesont dihedral dihedral/local dilatation/atom dipole
dipole/chunk dipole/tip4p dipole/tip4p/chunk displace/atom
dpd dpd/atom edpd/temp/atom efield/atom efield/wolf/atom
entropy/atom erotate/asphere erotate/rigid erotate/sphere
erotate/sphere/atom erotate/sphere/kk event/displace
fabric fep fep/ta force/tally fragment/atom
global/atom group/group gyration gyration/chunk gyration/shape
gyration/shape/chunk heat/flux heat/flux/tally
heat/flux/virial/tally hexorder/atom hma improper
improper/local inertia/chunk ke ke/atom ke/atom/eff
ke/eff ke/rigid mliap momentum msd
msd/chunk msd/nongauss nbond/atom omega/chunk orientorder/atom
orientorder/atom/kk pair pair/local pe
pe/atom pe/mol/tally pe/tally plasticity/atom pressure
pressure/alchemy pressure/uef property/atom property/chunk
property/grid property/local ptm/atom rdf reduce
reduce/chunk reduce/region rigid/local saed slice
sna/atom sna/grid sna/grid/local snad/atom snap
snav/atom sph/e/atom sph/rho/atom sph/t/atom spin
stress/atom stress/cartesian stress/cylinder
pressure/cylinder stress/mop stress/mop/profile
stress/spherical stress/tally tdpd/cc/atom temp
temp/asphere temp/body temp/chunk temp/com temp/cs
temp/deform temp/deform/eff temp/deform/kk temp/drude temp/eff
temp/kk temp/partial temp/profile temp/ramp temp/region
temp/region/eff temp/rotate temp/sphere temp/uef ti
torque/chunk vacf vcm/chunk viscosity/cos xrd

• Region styles:

block block/kk cone cylinder ellipsoid
intersect plane prism sphere union

• Dump styles:

atom cfg cfg/uef custom dcd
grid grid/vtk image local movie
xtc xyz yaml

• Command styles

angle_write balance change_box create_atoms create_bonds
create_box delete_atoms delete_bonds box kim_init
kim_interactions kim_param kim_property kim_query
reset_ids reset_atom_ids reset_mol_ids message server
dihedral_write displace_atoms dynamical_matrix
dynamical_matrix/kk fitpod group2ndx hyper
info minimize ndx2group neb neb/spin
plugin prd read_data read_dump read_restart
replicate rerun run set tad
temper temper/grem temper/npt third_order third_order/kk
velocity write_coeff write_data write_dump write_restart
`

[stanmoore1]

Can you post a minimal working example of the case that gives the QEq "convergence failed" message?

[akohlmey]

Closed due to inactivity and inability to reproduce the reported issue.