Hi.
To use the QUIP package with LAMMPS should we consider a special version of LAMMPS or we can ue the most updated version?!
I installed the lammps-17Apr2024 with QUIP (by cmake) with no problem but when I try to run the example files I face a strange error:
Fortran runtime error: Incorrect extent in VALUE argument to DATE_AND_TIME intrinsic: is -2, should be >=8
I have no problems running the examples in examples/PACKAGES/quip folder.
Here is the info from lmp -h
Large-scale Atomic/Molecular Massively Parallel Simulator - 17 Apr 2024 - Development
Git info (collected-small-changes / patch_17Apr2024-15-gdaedaaccdc)
[...]
OS: Linux "Fedora Linux 39 (Thirty Nine)" 6.8.8-200.fc39.x86_64 x86_64
Compiler: GNU C++ 13.2.1 20240316 (Red Hat 13.2.1-7) with OpenMP 4.5
C++ standard: C++17
MPI v4.0: MPICH Version: 4.1.2
MPICH Release date: Wed Jun 7 15:22:45 CDT 2023
MPICH ABI: 15:1:3
Accelerator configuration:
GPU package API: OpenCL
GPU package precision: mixed
KOKKOS package API: OpenMP Serial
KOKKOS package precision: double
Kokkos library version: 4.3.0
OPENMP package API: OpenMP
OPENMP package precision: double
OpenMP standard: OpenMP 4.5
INTEL package API: OpenMP
INTEL package precision: single mixed double
INTEL package SIMD: not enabled
Compatible GPU present: yes
FFT information:
FFT precision = double
FFT engine = mpiFFT
FFT library = FFTW3 with threads
KOKKOS FFT engine = mpiFFT
KOKKOS FFT library = KISS
Active compile time flags:
-DLAMMPS_GZIP
-DLAMMPS_PNG
-DLAMMPS_JPEG
-DLAMMPS_FFMPEG
-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: .zst Command: zstd
Extension: .xz Command: xz
Extension: .lzma Command: xz
Extension: .lz4 Command: lz4
Installed packages:
ADIOS AMOEBA ASPHERE AWPMD BOCS BODY BPM BROWNIAN CG-DNA CG-SPICA CLASS2
COLLOID COLVARS COMPRESS CORESHELL DIELECTRIC DIFFRACTION DIPOLE DPD-BASIC
DPD-MESO DPD-REACT DPD-SMOOTH DRUDE EFF ELECTRODE EXTRA-COMPUTE EXTRA-DUMP
EXTRA-FIX EXTRA-MOLECULE EXTRA-PAIR FEP GPU GRANULAR H5MD INTEL INTERLAYER KIM
KOKKOS KSPACE LATBOLTZ LEPTON MACHDYN MANIFOLD MANYBODY MC MDI MEAM MESONT
MGPT MISC ML-IAP ML-PACE ML-POD ML-QUIP ML-RANN ML-SNAP MOFFF MOLECULE MOLFILE
NETCDF OPENMP OPT ORIENT PERI PHONON PLUGIN PLUMED POEMS PTM PYTHON QEQ QTB
REACTION REAXFF REPLICA RIGID SHOCK SMTBQ SPH SPIN SRD TALLY UEF VORONOI YAFF