使用enemat时出现Fatal error: hi (-10000000000.000000) 问题如何解决

许豪铭

[root@localhost xhm]# gmx enemat -f rerun.edr -groups r.dat -b 142 -e 142
                      :-) GROMACS - gmx enemat, 2018.8 (-:

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GROMACS:      gmx enemat, version 2018.8
Executable:   /sob/gmx2018.8/bin/gmx
Data prefix:  /sob/gmx2018.8
Working dir:  /xhm
Command line:
  gmx enemat -f rerun.edr -groups r.dat -b 142 -e 142

Opened rerun.edr as single precision energy file
Will read groupnames from inputfile
Read 3 groups
WARNING! could not find group Coul-SR:CNT -CNT  (0,0) in energy file
WARNING! could not find group LJ-SR:CNT -CNT  (0,0) in energy file
WARNING! could not find group Coul-SR:CNT -r_3_4_5_9_16_17_20_19_24_26_29_23  (0,1) in energy file
WARNING! could not find group LJ-SR:CNT -r_3_4_5_9_16_17_20_19_24_26_29_23  (0,1) in energy file
WARNING! could not find group Coul-SR:CNT -r_14_10_18_27_25_15_22_31 (0,2) in energy file
WARNING! could not find group LJ-SR:CNT -r_14_10_18_27_25_15_22_31 (0,2) in energy file
WARNING! could not find group Coul-SR:r_3_4_5_9_16_17_20_19_24_26_29_23 -r_3_4_5_9_16_17_20_19_24_26_29_23  (1,1) in energy file
WARNING! could not find group LJ-SR:r_3_4_5_9_16_17_20_19_24_26_29_23 -r_3_4_5_9_16_17_20_19_24_26_29_23  (1,1) in energy file
WARNING! could not find group Coul-SR:r_3_4_5_9_16_17_20_19_24_26_29_23 -r_14_10_18_27_25_15_22_31 (1,2) in energy file
WARNING! could not find group LJ-SR:r_3_4_5_9_16_17_20_19_24_26_29_23 -r_14_10_18_27_25_15_22_31 (1,2) in energy file

Will select half-matrix of energies with 2 elements
Reading energy frame     15 time  150.000         
Will build energy half-matrix of 3 groups, 2 elements, over 0 frames
Matrix of Coul-SR energy ranges from 10000000000.000000 to -10000000000.000000

Back Off! I just backed up Coul-SRemat.xpm to ./#Coul-SRemat.xpm.1#

-------------------------------------------------------
Program:     gmx enemat, version 2018.8
Source file: src/gromacs/fileio/matio.cpp (line 1172)

Fatal error:
hi (-10000000000.000000) <= lo (0.000000)

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
[root@localhost xhm]#

为什么这么多都找不到呀？
而且在运行gmx energy时都是找得到的
53  Coul-SR:CNT-r_3_4_5_9_16_17_20_19_24_26_29_23  54  LJ-SR:CNT-r_3_4_5_9_16_17_20_19_24_26_29_23
55  Coul-14:CNT-r_3_4_5_9_16_17_20_19_24_26_29_23  56  LJ-14:CNT-r_3_4_5_9_16_17_20_19_24_26_29_23
57  Coul-SR:CNT-r_14_10_18_27_25_15_22_31  58  LJ-SR:CNT-r_14_10_18_27_25_15_22_31
59  Coul-14:CNT-r_14_10_18_27_25_15_22_31  60  LJ-14:CNT-r_14_10_18_27_25_15_22_31


但是gmx enemat时就不行了，这是什么原因，怎么解决呀？