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wangcui2011金虫 (小有名气)
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[求助]
"0: Deviation too large for solvent ..." in free energy calculation
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Hi,everyone... I'm trying to run a free energy calculation on a solvated system with 59 atoms in the QM region, it stopped for the problem: ********** * 0: Deviation too large for solvent 15 ********** Last System Error Message from Task 0:: Inappropriate ioctl for device [0] MPI Abort by user Aborting program ! 0:0::: 15 (rank:0 hostname:node2 pid:11364):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0 [0] Aborting program! p0_11364: p4_error: : 15 It seems that this happens for the wrong solvent configuration, I just don't know how to solve the problem, Could you give me some suggestions ? Thanks, My input file: start abc md system abc_neb equil 5000 cutoff 1.5 qmmm 1.5 noshake solute isotherm end qmmm print low nsamples 5000 ncycles 2 end set qmmm:fep_geom abc_start.xyzi abc_end.xyzi set qmmm:fep_esp abc_start.esp abc_end.esp set qmmm:fep_lambda 0.0 0.1 set qmmm:fep_deriv .true. task qmmm dft fep |
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