Task 38642079
| Name | tnks2_A18_A12_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND8575_6 |
| Workunit | 31585284 |
| Created | 4 May 2026, 15:59:26 UTC |
| Sent | 4 May 2026, 15:59:38 UTC |
| Report deadline | 9 May 2026, 15:59:38 UTC |
| Received | 4 May 2026, 16:04:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 594998 |
| Run time | 2 min 53 sec |
| CPU time | 1 min 57 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 | 538.74 MB |
| Peak swap size | 12.75 GB |
| Peak disk usage | 2.77 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>
11:00:16 (294548): wrapper (7.9.26016): starting
11:00:16 (294548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
11:00:17 (294548): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:00:17 (294548): 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
11:02:24 (294548): C:/Windows/system32/cmd.exe exited; CPU time 117.578125
11:02:24 (294548): app exit status: 0x16
11:02:24 (294548): 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: 4205027 bytes.
Dumping objects ->
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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 0x000002BDA04D5860, 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 0x000002BDA04D5320, 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 0x000002BDA04D5200, 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 0x000002BD9E6AC5E0, 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 0x000002BD9E6AC570, 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 0x000002BDA04E6C20, 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 0x000002BD9E67AA30, 8 bytes long.
Data: < ¶ž½ > 00 00 B6 9E BD 02 00 00
{3834762} normal block at 0x000002BDA04E6FE0, 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 0x000002BD9E67A440, 8 bytes long.
Data: <°îfž½ > B0 EE 66 9E BD 02 00 00
..\zip\boinc_zip.cpp(122) : {333} normal block at 0x000002BD9E672DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x000002BD9E673C90, 80 bytes long.
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{315} normal block at 0x000002BD9E682B60, 32 bytes long.
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Data: < ¡hž½ > 98 A1 68 9E BD 02 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x000002BD9E6894A0, 16 bytes long.
Data: <p¡hž½ > 70 A1 68 9E BD 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000002BD9E689BD0, 16 bytes long.
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{310} normal block at 0x000002BD9E684400, 48 bytes long.
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{309} normal block at 0x000002BD9E689E50, 16 bytes long.
Data: <È gž½ > C8 15 67 9E BD 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000002BD9E682AA0, 32 bytes long.
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{307} normal block at 0x000002BD9E689770, 16 bytes long.
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{305} normal block at 0x000002BD9E689450, 16 bytes long.
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{304} normal block at 0x000002BD9E689D10, 16 bytes long.
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{303} normal block at 0x000002BD9E689810, 16 bytes long.
Data: <( gž½ > 28 15 67 9E BD 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002BD9E6893B0, 16 bytes long.
Data: < gž½ > 00 15 67 9E BD 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002BD9E689A90, 16 bytes long.
Data: <Ø gž½ > D8 14 67 9E BD 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002BD9E6839A0, 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 0x000002BD9E6897C0, 16 bytes long.
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{298} normal block at 0x000002BD9E6714B0, 320 bytes long.
Data: <À—hž½  9hž½ > C0 97 68 9E BD 02 00 00 A0 39 68 9E BD 02 00 00
{297} normal block at 0x000002BD9E689720, 16 bytes long.
Data: < ¡hž½ > 00 A1 68 9E BD 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002BD9E689360, 16 bytes long.
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{295} normal block at 0x000002BD9E683400, 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 0x000002BD9E689270, 16 bytes long.
Data: <° hž½ > B0 A0 68 9E BD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002BD9E682CE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{292} normal block at 0x000002BD9E689130, 16 bytes long.
Data: <øŸhž½ > F8 9F 68 9E BD 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002BD9E689DB0, 16 bytes long.
Data: <Пhž½ > D0 9F 68 9E BD 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002BD9E689D60, 16 bytes long.
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{288} normal block at 0x000002BD9E6899F0, 16 bytes long.
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{287} normal block at 0x000002BD9E6899A0, 16 bytes long.
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{285} normal block at 0x000002BD9E6891D0, 16 bytes long.
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{284} normal block at 0x000002BD9E684710, 40 bytes long.
Data: <Бhž½ pÅjž½ > D0 91 68 9E BD 02 00 00 70 C5 6A 9E BD 02 00 00
{283} normal block at 0x000002BD9E688FA0, 16 bytes long.
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{282} normal block at 0x000002BD9E689630, 16 bytes long.
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{281} normal block at 0x000002BD9E683580, 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 0x000002BD9E689950, 16 bytes long.
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{279} normal block at 0x000002BD9E689EC0, 992 bytes long.
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{115} normal block at 0x000002BD9E683940, 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 0x000002BD9E67AA80, 16 bytes long.
Data: <ðGhž½ > F0 47 68 9E BD 02 00 00 00 00 00 00 00 00 00 00
{113} normal block at 0x000002BD9E6847F0, 40 bytes long.
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{92} normal block at 0x000002BD9E67A530, 16 bytes long.
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{91} normal block at 0x000002BD9E67A490, 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 0x000002BD9E67B160, 16 bytes long.
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{89} normal block at 0x000002BD9E67B0C0, 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 0x000002BD9E67A580, 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 0x000002BD9E67AD00, 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 0x000002BD9E67ACB0, 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 0x000002BD9E67AC60, 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 0x000002BD9E67A4E0, 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 0x000002BD9E67A9E0, 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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