Task 38643213
| Name | shp2_A21_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9164_1 |
| Workunit | 31589726 |
| Created | 7 May 2026, 11:14:57 UTC |
| Sent | 7 May 2026, 11:15:02 UTC |
| Report deadline | 12 May 2026, 11:15:02 UTC |
| Received | 7 May 2026, 11:33:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646373 |
| Run time | 5 min 19 sec |
| CPU time | 5 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,207.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 906.29 MB |
| Peak swap size | 7.33 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:26:28 (21032): wrapper (7.9.26016): starting
07:26:28 (21032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
07:26:29 (21032): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:26:29 (21032): 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 'C:\ProgramData\BOINC\slots\1\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 'C:\ProgramData\BOINC\slots\1\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
07:31:45 (21032): C:/Windows/system32/cmd.exe exited; CPU time 302.656250
07:31:45 (21032): app exit status: 0x16
07:31:45 (21032): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 4109985 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835489} normal block at 0x0000029C98DD6330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x0000029C98DD5F40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835467} normal block at 0x0000029C98DD62C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835456} normal block at 0x0000029C98DD61E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835425} normal block at 0x0000029C9AA48710, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x0000029C98DCD3F0, 8 bytes long.
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{3833945} normal block at 0x0000029C98DCD3A0, 8 bytes long.
Data: <ðÜÛ œ > F0 DC DB 98 9C 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000029C98DC11B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029C98DC20A0, 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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{287} normal block at 0x0000029C98DD4530, 16 bytes long.
Data: < [Ý œ > A0 5B DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029C98DD0C80, 32 bytes long.
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Data: <x[Ý œ > 78 5B DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029C98DD4FD0, 16 bytes long.
Data: <P[Ý œ > 50 5B DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
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{282} normal block at 0x0000029C98DD5430, 16 bytes long.
Data: < [Ý œ > 00 5B DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029C98DD5FB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000029C98DD4DF0, 16 bytes long.
Data: <8 Ü œ > 38 05 DC 98 9C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029C98DD0C20, 32 bytes long.
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{276} normal block at 0x0000029C98DD5020, 16 bytes long.
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{275} normal block at 0x0000029C98DD4D50, 16 bytes long.
Data: <À Ü œ > C0 04 DC 98 9C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029C98DD5160, 16 bytes long.
Data: < Ü œ > 98 04 DC 98 9C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029C98DD45D0, 16 bytes long.
Data: <p Ü œ > 70 04 DC 98 9C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029C98DD5390, 16 bytes long.
Data: <H Ü œ > 48 04 DC 98 9C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029C98DD0A40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000029C98DD50C0, 16 bytes long.
Data: < Ü œ > 20 04 DC 98 9C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029C98DC0420, 320 bytes long.
Data: <ÀPÝ œ @ Ý œ > C0 50 DD 98 9C 02 00 00 40 0A DD 98 9C 02 00 00
{268} normal block at 0x0000029C98DD4C10, 16 bytes long.
Data: <àZÝ œ > E0 5A DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029C98DD4A80, 16 bytes long.
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{266} normal block at 0x0000029C98DD0200, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000029C98DD52F0, 16 bytes long.
Data: < ZÝ œ > 90 5A DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029C98DD04A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000029C98DD5110, 16 bytes long.
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{262} normal block at 0x0000029C98DD5250, 16 bytes long.
Data: <°YÝ œ > B0 59 DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029C98DD4EE0, 16 bytes long.
Data: < YÝ œ > 88 59 DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029C98DD4BC0, 16 bytes long.
Data: <`YÝ œ > 60 59 DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029C98DD4B20, 16 bytes long.
Data: <8YÝ œ > 38 59 DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000029C98DD4800, 16 bytes long.
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{256} normal block at 0x0000029C98DD4F80, 16 bytes long.
Data: <`ÐÛ œ > 60 D0 DB 98 9C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000029C98DBD060, 40 bytes long.
Data: < OÝ œ ‡¤šœ > 80 4F DD 98 9C 02 00 00 10 87 A4 9A 9C 02 00 00
{254} normal block at 0x0000029C98DD5340, 16 bytes long.
Data: <ðXÝ œ > F0 58 DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000029C98DD4940, 16 bytes long.
Data: <ÈXÝ œ > C8 58 DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000029C98DD0140, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000029C98DD4B70, 16 bytes long.
Data: < XÝ œ > A0 58 DD 98 9C 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000029C98DD58A0, 992 bytes long.
Data: <pKÝ œ @ Ý œ > 70 4B DD 98 9C 02 00 00 40 01 DD 98 9C 02 00 00
{86} normal block at 0x0000029C98DD0BC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000029C98DCD8F0, 16 bytes long.
Data: <pÄÛ œ > 70 C4 DB 98 9C 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000029C98DBC470, 40 bytes long.
Data: <ðØÜ œ À Ý œ > F0 D8 DC 98 9C 02 00 00 C0 0B DD 98 9C 02 00 00
{63} normal block at 0x0000029C98DCD120, 16 bytes long.
Data: < êU>ö > 80 EA 55 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029C98DCD670, 16 bytes long.
Data: <@éU>ö > 40 E9 55 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029C98DCD300, 16 bytes long.
Data: <øWR>ö > F8 57 52 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029C98DCD440, 16 bytes long.
Data: <ØWR>ö > D8 57 52 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000029C98DCCCC0, 16 bytes long.
Data: <P R>ö > 50 04 52 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000029C98DCD490, 16 bytes long.
Data: <0 R>ö > 30 04 52 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000029C98DCD0D0, 16 bytes long.
Data: <à R>ö > E0 02 52 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000029C98DCD5D0, 16 bytes long.
Data: < R>ö > 10 04 52 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000029C98DCCEF0, 16 bytes long.
Data: <p R>ö > 70 04 52 3E F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000029C98DCCE00, 16 bytes long.
Data: < ÀP>ö > 18 C0 50 3E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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