Loading examples/melt/in.melt +1 −1 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ units lj atom_style atomic lattice fcc 0.8442 region box block 0 10 0 10 0 10 region box block 0 $L 0 $L 0 $L create_box 1 box create_atoms 1 box mass 1 1.0 Loading examples/peptide/in.peptide +1 −1 Original line number Diff line number Diff line Loading @@ -25,7 +25,7 @@ fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 group peptide type <= 12 #dump 1 peptide atom 10 dump.peptide dump 1 peptide atom 10 dump.peptide #dump 2 peptide image 25 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 Loading examples/rigid/in.rigid +8 −5 Original line number Diff line number Diff line Loading @@ -21,7 +21,10 @@ group clump7 id <> 55 63 group clump8 id <> 64 72 group clump9 id <> 73 81 fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 & #fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 & # clump6 clump7 clump8 clump9 fix 1 all rigid/small group 9 clump1 clump2 clump3 clump4 clump5 & clump6 clump7 clump8 clump9 # 1 chain of connected bodies Loading Loading @@ -64,9 +67,9 @@ neigh_modify exclude group clump7 clump7 neigh_modify exclude group clump8 clump8 neigh_modify exclude group clump9 clump9 thermo 100 thermo 10000 #dump 1 all atom 50 dump.rigid dump 1 all atom 50 dump.rigid #dump 2 all image 100 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 Loading @@ -77,5 +80,5 @@ thermo 100 #dump_modify 3 pad 5 timestep 0.0001 thermo 50 run 10000 thermo 50000 run 100000 lib/gpu/Makefile.linux +3 −3 Original line number Diff line number Diff line Loading @@ -8,18 +8,18 @@ EXTRAMAKE = Makefile.lammps.standard ifeq ($(CUDA_HOME),) CUDA_HOME = /usr/local/cuda CUDA_HOME = /opt/cuda endif NVCC = nvcc # Tesla CUDA CUDA_ARCH = -arch=sm_21 #CUDA_ARCH = -arch=sm_21 # newer CUDA #CUDA_ARCH = -arch=sm_13 # older CUDA #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE CUDA_ARCH = -arch=sm_35 CUDA_ARCH = -arch=sm_61 # this setting should match LAMMPS Makefile # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL Loading lib/kokkos/Makefile.kokkos +2 −3 Original line number Diff line number Diff line Loading @@ -5,16 +5,15 @@ KOKKOS_PATH=../../lib/kokkos CXXFLAGS=$(CCFLAGS) # Options: Cuda,ROCm,OpenMP,Pthreads,Qthreads,Serial KOKKOS_DEVICES ?= "OpenMP" KOKKOS_DEVICES ?= "Cuda, OpenMP" #KOKKOS_DEVICES ?= "Pthreads" # Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKX KOKKOS_ARCH ?= "Pascal61" # NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61 # ARM: ARMv80,ARMv81,ARMv8-ThunderX # IBM: BGQ,Power7,Power8,Power9 # AMD-GPUS: Kaveri,Carrizo,Fiji,Vega # AMD-CPUS: AMDAVX,Ryzen,Epyc KOKKOS_ARCH ?= "" # Options: yes,no KOKKOS_DEBUG ?= "no" # Options: hwloc,librt,experimental_memkind Loading Loading
examples/melt/in.melt +1 −1 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ units lj atom_style atomic lattice fcc 0.8442 region box block 0 10 0 10 0 10 region box block 0 $L 0 $L 0 $L create_box 1 box create_atoms 1 box mass 1 1.0 Loading
examples/peptide/in.peptide +1 −1 Original line number Diff line number Diff line Loading @@ -25,7 +25,7 @@ fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 group peptide type <= 12 #dump 1 peptide atom 10 dump.peptide dump 1 peptide atom 10 dump.peptide #dump 2 peptide image 25 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 Loading
examples/rigid/in.rigid +8 −5 Original line number Diff line number Diff line Loading @@ -21,7 +21,10 @@ group clump7 id <> 55 63 group clump8 id <> 64 72 group clump9 id <> 73 81 fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 & #fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 & # clump6 clump7 clump8 clump9 fix 1 all rigid/small group 9 clump1 clump2 clump3 clump4 clump5 & clump6 clump7 clump8 clump9 # 1 chain of connected bodies Loading Loading @@ -64,9 +67,9 @@ neigh_modify exclude group clump7 clump7 neigh_modify exclude group clump8 clump8 neigh_modify exclude group clump9 clump9 thermo 100 thermo 10000 #dump 1 all atom 50 dump.rigid dump 1 all atom 50 dump.rigid #dump 2 all image 100 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 Loading @@ -77,5 +80,5 @@ thermo 100 #dump_modify 3 pad 5 timestep 0.0001 thermo 50 run 10000 thermo 50000 run 100000
lib/gpu/Makefile.linux +3 −3 Original line number Diff line number Diff line Loading @@ -8,18 +8,18 @@ EXTRAMAKE = Makefile.lammps.standard ifeq ($(CUDA_HOME),) CUDA_HOME = /usr/local/cuda CUDA_HOME = /opt/cuda endif NVCC = nvcc # Tesla CUDA CUDA_ARCH = -arch=sm_21 #CUDA_ARCH = -arch=sm_21 # newer CUDA #CUDA_ARCH = -arch=sm_13 # older CUDA #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE CUDA_ARCH = -arch=sm_35 CUDA_ARCH = -arch=sm_61 # this setting should match LAMMPS Makefile # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL Loading
lib/kokkos/Makefile.kokkos +2 −3 Original line number Diff line number Diff line Loading @@ -5,16 +5,15 @@ KOKKOS_PATH=../../lib/kokkos CXXFLAGS=$(CCFLAGS) # Options: Cuda,ROCm,OpenMP,Pthreads,Qthreads,Serial KOKKOS_DEVICES ?= "OpenMP" KOKKOS_DEVICES ?= "Cuda, OpenMP" #KOKKOS_DEVICES ?= "Pthreads" # Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKX KOKKOS_ARCH ?= "Pascal61" # NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61 # ARM: ARMv80,ARMv81,ARMv8-ThunderX # IBM: BGQ,Power7,Power8,Power9 # AMD-GPUS: Kaveri,Carrizo,Fiji,Vega # AMD-CPUS: AMDAVX,Ryzen,Epyc KOKKOS_ARCH ?= "" # Options: yes,no KOKKOS_DEBUG ?= "no" # Options: hwloc,librt,experimental_memkind Loading
