Task 38643500
| Name | shp2_A25_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8192_2 |
| Workunit | 31589758 |
| Created | 7 May 2026, 14:59:38 UTC |
| Sent | 7 May 2026, 14:59:43 UTC |
| Report deadline | 12 May 2026, 14:59:43 UTC |
| Received | 7 May 2026, 15:19:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 594998 |
| Run time | 9 min 2 sec |
| CPU time | 8 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,038.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 877.01 MB |
| Peak swap size | 13.20 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:08:58 (108256): wrapper (7.9.26016): starting
10:08:58 (108256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
10:08:59 (108256): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:08:59 (108256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'M:\00_boinc\31416\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'M:\00_boinc\31416\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "M:\00_boinc\31416\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\00_boinc\31416\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\00_boinc\31416\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\00_boinc\31416\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\00_boinc\31416\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\00_boinc\31416\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\00_boinc\31416\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\00_boinc\31416\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\00_boinc\31416\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
10:17:16 (108256): C:/Windows/system32/cmd.exe exited; CPU time 506.046875
10:17:16 (108256): app exit status: 0x16
10:17:16 (108256): called boinc_finish(195)
0 bytes in 0 Free Blocks.
552 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 14944615 bytes.
Dumping objects ->
{3835634} normal block at 0x00000247C5BFC460, 48 bytes long.
Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63
{3835623} normal block at 0x00000247C7A4ACC0, 32 bytes long.
Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63
{3835612} normal block at 0x00000247C7A4AC00, 32 bytes long.
Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C
{3835601} normal block at 0x00000247C7A4AA80, 32 bytes long.
Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63
{3835590} normal block at 0x00000247C5BFCD20, 48 bytes long.
Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69
{3835559} normal block at 0x00000247C5BFC930, 48 bytes long.
Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63
{3835548} normal block at 0x00000247C7A57670, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835545} normal block at 0x00000247C5BCB010, 8 bytes long.
Data: < !ÆG > 00 00 21 C6 47 02 00 00
{3834762} normal block at 0x00000247C7A57580, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834003} normal block at 0x00000247C5BCA570, 8 bytes long.
Data: < ¥ÇG > 90 80 A5 C7 47 02 00 00
..\zip\boinc_zip.cpp(122) : {333} normal block at 0x00000247C5BC2490, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x00000247C5BC3390, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{316} normal block at 0x00000247C5BD9C20, 16 bytes long.
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{315} normal block at 0x00000247C5BD34F0, 32 bytes long.
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{314} normal block at 0x00000247C5BD9310, 16 bytes long.
Data: <ø ½ÅG > F8 A0 BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x00000247C5BD9BD0, 16 bytes long.
Data: <Р½ÅG > D0 A0 BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x00000247C5BD9B80, 16 bytes long.
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{311} normal block at 0x00000247C5BD92C0, 16 bytes long.
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{310} normal block at 0x00000247C5BD4320, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{309} normal block at 0x00000247C5BD9270, 16 bytes long.
Data: <x ¼ÅG > 78 09 BC C5 47 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x00000247C5BD32B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{307} normal block at 0x00000247C5BD99A0, 16 bytes long.
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{305} normal block at 0x00000247C5BD9D60, 16 bytes long.
Data: <( ¼ÅG > 28 09 BC C5 47 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000247C5BD9D10, 16 bytes long.
Data: < ¼ÅG > 00 09 BC C5 47 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000247C5BD9810, 16 bytes long.
Data: <Ø ¼ÅG > D8 08 BC C5 47 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000247C5BD97C0, 16 bytes long.
Data: <° ¼ÅG > B0 08 BC C5 47 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000247C5BD9180, 16 bytes long.
Data: < ¼ÅG > 88 08 BC C5 47 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000247C5BD2A10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{299} normal block at 0x00000247C5BD9590, 16 bytes long.
Data: <` ¼ÅG > 60 08 BC C5 47 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000247C5BC0860, 320 bytes long.
Data: < •½ÅG *½ÅG > 90 95 BD C5 47 02 00 00 10 2A BD C5 47 02 00 00
{297} normal block at 0x00000247C5BD93B0, 16 bytes long.
Data: <` ½ÅG > 60 A0 BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000247C5BD9540, 16 bytes long.
Data: <8 ½ÅG > 38 A0 BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000247C5BD37F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{294} normal block at 0x00000247C5BD94F0, 16 bytes long.
Data: <  ½ÅG > 10 A0 BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000247C5BD33D0, 32 bytes long.
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{292} normal block at 0x00000247C5BD9950, 16 bytes long.
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{291} normal block at 0x00000247C5BD9130, 16 bytes long.
Data: <0Ÿ½ÅG > 30 9F BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000247C5BD9220, 16 bytes long.
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{289} normal block at 0x00000247C5BD8FF0, 16 bytes long.
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{288} normal block at 0x00000247C5BD91D0, 16 bytes long.
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{287} normal block at 0x00000247C5BD9A40, 16 bytes long.
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{285} normal block at 0x00000247C5BD9B30, 16 bytes long.
Data: <ÐH½ÅG > D0 48 BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000247C5BD48D0, 40 bytes long.
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{283} normal block at 0x00000247C5BD9770, 16 bytes long.
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{282} normal block at 0x00000247C5BD94A0, 16 bytes long.
Data: <Hž½ÅG > 48 9E BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000247C5BD3430, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{280} normal block at 0x00000247C5BD90E0, 16 bytes long.
Data: < ž½ÅG > 20 9E BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000247C5BD9E20, 992 bytes long.
Data: <à ½ÅG 04½ÅG > E0 90 BD C5 47 02 00 00 30 34 BD C5 47 02 00 00
{115} normal block at 0x00000247C5BD2C50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{114} normal block at 0x00000247C5BCAC50, 16 bytes long.
Data: < F½ÅG > A0 46 BD C5 47 02 00 00 00 00 00 00 00 00 00 00
{113} normal block at 0x00000247C5BD46A0, 40 bytes long.
Data: <P¬¼ÅG P,½ÅG > 50 AC BC C5 47 02 00 00 50 2C BD C5 47 02 00 00
{92} normal block at 0x00000247C5BCA660, 16 bytes long.
Data: < ê&»ö > 80 EA 26 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000247C5BCA610, 16 bytes long.
Data: <@é&»ö > 40 E9 26 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000247C5BCA480, 16 bytes long.
Data: <øW#»ö > F8 57 23 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000247C5BCAD90, 16 bytes long.
Data: <ØW#»ö > D8 57 23 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000247C5BCA4D0, 16 bytes long.
Data: <P #»ö > 50 04 23 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000247C5BCA250, 16 bytes long.
Data: <0 #»ö > 30 04 23 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000247C5BCABB0, 16 bytes long.
Data: <à #»ö > E0 02 23 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000247C5BCA160, 16 bytes long.
Data: < #»ö > 10 04 23 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000247C5BCA9D0, 16 bytes long.
Data: <p #»ö > 70 04 23 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x00000247C5BCA390, 16 bytes long.
Data: < À!»ö > 18 C0 21 BB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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