Task 38644985
| Name | shp2_A20_A03_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3743_6 |
| Workunit | 31589688 |
| Created | 11 May 2026, 6:47:47 UTC |
| Sent | 11 May 2026, 6:47:57 UTC |
| Report deadline | 16 May 2026, 6:47:57 UTC |
| Received | 11 May 2026, 8:05:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618719 |
| Run time | 26 min 4 sec |
| CPU time | 18 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,538.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 691.57 MB |
| Peak swap size | 2.29 GB |
| Peak disk usage | 3.55 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:46:08 (9336): wrapper (7.9.26016): starting
09:46:08 (9336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
09:46:12 (9336): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:46:12 (9336): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
10:05:34 (9336): C:/Windows/system32/cmd.exe exited; CPU time 1090.828125
10:05:34 (9336): app exit status: 0x16
10:05:34 (9336): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 11937469 bytes.
Dumping objects ->
{3835245} normal block at 0x0000021108831130, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000021108831210, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x0000021108831520, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835212} normal block at 0x00000211088317C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x00000211088314B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835170} normal block at 0x00000211088DB810, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x00000211089C3B20, 145 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) : {3835156} normal block at 0x0000021106D70C80, 8 bytes long.
Data: < ¤ > 00 00 A4 08 11 02 00 00
{3834545} normal block at 0x00000211089C3A50, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x0000021106D70730, 8 bytes long.
Data: < n— > 10 6E 97 08 11 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021106D70E50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021106D55CB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000021106D65FB0, 16 bytes long.
Data: <¸!× > B8 21 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021106D66AA0, 16 bytes long.
Data: < !× > 90 21 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021106D6C4B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000021106D65F60, 16 bytes long.
Data: <h!× > 68 21 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021106D66D20, 16 bytes long.
Data: <@!× > 40 21 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021106D66A00, 16 bytes long.
Data: < !× > 18 21 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021106D66CD0, 16 bytes long.
Data: <ð × > F0 20 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021106D6AF50, 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 0x0000021106D66000, 16 bytes long.
Data: <H\Õ > 48 5C D5 06 11 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021106D6CC90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000021106D65E70, 16 bytes long.
Data: < \Õ > 20 5C D5 06 11 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021106D66C80, 16 bytes long.
Data: <ø[Õ > F8 5B D5 06 11 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021106D669B0, 16 bytes long.
Data: <Ð[Õ > D0 5B D5 06 11 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021106D65F10, 16 bytes long.
Data: <¨[Õ > A8 5B D5 06 11 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021106D70D70, 16 bytes long.
Data: < [Õ > 80 5B D5 06 11 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021106D70D20, 16 bytes long.
Data: <X[Õ > 58 5B D5 06 11 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021106D6C270, 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 0x0000021106D70CD0, 16 bytes long.
Data: <0[Õ > 30 5B D5 06 11 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021106D55B30, 320 bytes long.
Data: <Ð × pÂÖ > D0 0C D7 06 11 02 00 00 70 C2 D6 06 11 02 00 00
{268} normal block at 0x0000021106D70C30, 16 bytes long.
Data: <Ð × > D0 20 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021106D70B90, 16 bytes long.
Data: <¨ × > A8 20 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021106D6C0F0, 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 0x0000021106D70B40, 16 bytes long.
Data: < × > 80 20 D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021106D6CCF0, 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 0x0000021106D70AF0, 16 bytes long.
Data: <È × > C8 1F D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021106D708C0, 16 bytes long.
Data: <  × > A0 1F D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021106D70AA0, 16 bytes long.
Data: <x × > 78 1F D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021106D70A00, 16 bytes long.
Data: <P × > 50 1F D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021106D70780, 16 bytes long.
Data: <( × > 28 1F D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021106D70960, 16 bytes long.
Data: < × > 00 1F D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021106D70870, 16 bytes long.
Data: <à®Ö > E0 AE D6 06 11 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021106D6AEE0, 40 bytes long.
Data: <p × ¸ > 70 08 D7 06 11 02 00 00 10 B8 8D 08 11 02 00 00
{254} normal block at 0x0000021106D70DC0, 16 bytes long.
Data: <à × > E0 1E D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000021106D709B0, 16 bytes long.
Data: <¸ × > B8 1E D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000021106D6CBD0, 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 0x0000021106D707D0, 16 bytes long.
Data: < × > 90 1E D7 06 11 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000021106D71E90, 992 bytes long.
Data: <Ð × ÐËÖ > D0 07 D7 06 11 02 00 00 D0 CB D6 06 11 02 00 00
{86} normal block at 0x0000021106D6CE70, 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 0x0000021106D66730, 16 bytes long.
Data: <À¯Ö > C0 AF D6 06 11 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000021106D6AFC0, 40 bytes long.
Data: <0gÖ pÎÖ > 30 67 D6 06 11 02 00 00 70 CE D6 06 11 02 00 00
{63} normal block at 0x0000021106D66640, 16 bytes long.
Data: < ê¤í÷ > 80 EA A4 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021106D665F0, 16 bytes long.
Data: <@é¤í÷ > 40 E9 A4 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021106D66370, 16 bytes long.
Data: <øW¡í÷ > F8 57 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021106D661E0, 16 bytes long.
Data: <ØW¡í÷ > D8 57 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021106D664B0, 16 bytes long.
Data: <P ¡í÷ > 50 04 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000021106D662D0, 16 bytes long.
Data: <0 ¡í÷ > 30 04 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000021106D66320, 16 bytes long.
Data: <à ¡í÷ > E0 02 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000021106D66190, 16 bytes long.
Data: < ¡í÷ > 10 04 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000021106D66140, 16 bytes long.
Data: <p ¡í÷ > 70 04 A1 ED F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000021106D66460, 16 bytes long.
Data: < ÀŸí÷ > 18 C0 9F ED F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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