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file | adress.c |
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file | adress.h |
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file | broadcaststructs.cpp |
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file | calc_verletbuf.c |
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file | calc_verletbuf.h |
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file | calcmu.cpp |
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file | calcvir.cpp |
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file | clincs.cpp |
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file | compute_io.c |
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file | compute_io.h |
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file | constr.cpp |
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file | coupling.cpp |
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file | csettle.cpp |
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file | ebin.c |
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file | expanded.c |
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file | force.cpp |
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file | forcerec-threading.h |
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file | forcerec.cpp |
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file | genborn.c |
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file | genborn_allvsall.c |
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file | genborn_allvsall.h |
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file | genborn_allvsall_sse2_double.c |
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file | genborn_allvsall_sse2_double.h |
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file | genborn_allvsall_sse2_single.c |
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file | genborn_allvsall_sse2_single.h |
|
file | genborn_sse2_double.c |
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file | genborn_sse2_double.h |
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file | genborn_sse2_single.c |
|
file | genborn_sse2_single.h |
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file | groupcoord.cpp |
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file | groupcoord.h |
| Assemble atomic positions of a (small) subset of atoms and distribute to all nodes.
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file | md_support.cpp |
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file | mdatom.cpp |
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file | mdebin.c |
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file | mdebin_bar.c |
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file | mdebin_bar.h |
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file | mdrun_signalling.cpp |
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file | mdrun_signalling.h |
| This file declares functions for inter-rank signalling by mdrun.
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file | minimize.cpp |
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file | nb_verlet.h |
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file | nbnxn_atomdata.c |
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file | nbnxn_atomdata.h |
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file | nbnxn_consts.h |
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file | nbnxn_gpu.h |
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file | nbnxn_gpu_data_mgmt.h |
| Declare interface for GPU data transfer for NBNXN module.
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file | nbnxn_gpu_jit_support.h |
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file | nbnxn_gpu_types.h |
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file | nbnxn_internal.h |
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file | nbnxn_pairlist.h |
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file | nbnxn_search.c |
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file | nbnxn_search.h |
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file | nbnxn_search_simd_2xnn.h |
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file | nbnxn_search_simd_4xn.h |
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file | nbnxn_simd.h |
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file | ns.c |
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file | nsgrid.c |
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file | perf_est.c |
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file | qm_gamess.c |
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file | qm_gaussian.c |
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file | qm_mopac.c |
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file | qm_orca.c |
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file | qmmm.c |
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file | rf_util.c |
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file | shakef.cpp |
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file | shellfc.cpp |
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file | sim_util.cpp |
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file | stat.cpp |
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file | tables.c |
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file | tgroup.c |
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file | tpi.cpp |
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file | update.cpp |
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file | vcm.cpp |
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file | vsite.cpp |
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file | wall.c |
|
file | wnblist.c |
|