Task 38630137
| Name | MCL1_RE_A33_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND0434_0 |
| Workunit | 31579475 |
| Created | 25 Apr 2026, 10:46:00 UTC |
| Sent | 25 Apr 2026, 10:46:03 UTC |
| Report deadline | 30 Apr 2026, 10:46:03 UTC |
| Received | 25 Apr 2026, 19:05:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652229 |
| Run time | 38 min 43 sec |
| CPU time | 38 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 59,039.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 556.18 MB |
| Peak swap size | 9.73 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:26:04 (18064): wrapper (7.9.26016): starting
20:26:04 (18064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A07_0.pdb
QB_A33_A07_0.xml
QB_A33_A07.inpcrd
QB_A33_A07_input.yaml
QB_A33_A07.pdb
QB_A33_A07.prmtop
QB_A33_A07_sys.xml
run.bat
run.sh
20:26:05 (18064): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:26:05 (18064): 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
21:04:09 (18064): C:/Windows/system32/cmd.exe exited; CPU time 2295.562500
21:04:09 (18064): app exit status: 0x16
21:04:09 (18064): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 28813025 bytes.
Dumping objects ->
{3835459} normal block at 0x000002ADE3C1C4E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835448} normal block at 0x000002ADE3BC4A00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835437} normal block at 0x000002ADE3BC4990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835426} normal block at 0x000002ADE3BC4FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835415} normal block at 0x000002ADE3BC48B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835384} normal block at 0x000002ADE5964820, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835373} normal block at 0x000002ADE597E260, 102 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) : {3835370} normal block at 0x000002ADE3BBD740, 8 bytes long.
Data: < ¹ã­ > 00 00 B9 E3 AD 02 00 00
{3834652} normal block at 0x000002ADE597E5D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002ADE3BBD100, 8 bytes long.
Data: < YŸå­ > 10 59 9F E5 AD 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002ADE3BB1040, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002ADE3BB2380, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002ADE3BC62D0, 16 bytes long.
Data: <¨g¼ã­ > A8 67 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002ADE3BC6230, 16 bytes long.
Data: < g¼ã­ > 80 67 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002ADE3BC1590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002ADE3BC5D30, 16 bytes long.
Data: <Xg¼ã­ > 58 67 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002ADE3BC6370, 16 bytes long.
Data: <0g¼ã­ > 30 67 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002ADE3BC5F60, 16 bytes long.
Data: < g¼ã­ > 08 67 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002ADE3BC60F0, 16 bytes long.
Data: <àf¼ã­ > E0 66 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002ADE3BC4C30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002ADE3BC61E0, 16 bytes long.
Data: <Ø ¼ã­ > D8 08 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002ADE3BC0E70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002ADE3BC5880, 16 bytes long.
Data: <° ¼ã­ > B0 08 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002ADE3BC5C40, 16 bytes long.
Data: < ¼ã­ > 88 08 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002ADE3BC5B50, 16 bytes long.
Data: <` ¼ã­ > 60 08 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002ADE3BC5EC0, 16 bytes long.
Data: <8 ¼ã­ > 38 08 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002ADE3BC6190, 16 bytes long.
Data: < ¼ã­ > 10 08 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002ADE3BC5830, 16 bytes long.
Data: <è ¼ã­ > E8 07 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002ADE3BC12F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002ADE3BC63C0, 16 bytes long.
Data: <À ¼ã­ > C0 07 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002ADE3BC07C0, 320 bytes long.
Data: <Àc¼ã­ ð ¼ã­ > C0 63 BC E3 AD 02 00 00 F0 12 BC E3 AD 02 00 00
{274} normal block at 0x000002ADE3BC60A0, 16 bytes long.
Data: <Àf¼ã­ > C0 66 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002ADE3BC5510, 16 bytes long.
Data: < f¼ã­ > 98 66 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002ADE3BC14D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002ADE3BC5650, 16 bytes long.
Data: <pf¼ã­ > 70 66 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002ADE3BC0E10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002ADE3BC54C0, 16 bytes long.
Data: <¸e¼ã­ > B8 65 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002ADE3BC59C0, 16 bytes long.
Data: < e¼ã­ > 90 65 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002ADE3BC57E0, 16 bytes long.
Data: <he¼ã­ > 68 65 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002ADE3BC6280, 16 bytes long.
Data: <@e¼ã­ > 40 65 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002ADE3BC5790, 16 bytes long.
Data: < e¼ã­ > 18 65 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002ADE3BC6000, 16 bytes long.
Data: <ðd¼ã­ > F0 64 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002ADE3BC6410, 16 bytes long.
Data: <ÀK¼ã­ > C0 4B BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002ADE3BC4BC0, 40 bytes long.
Data: < d¼ã­ H–å­ > 10 64 BC E3 AD 02 00 00 20 48 96 E5 AD 02 00 00
{260} normal block at 0x000002ADE3BC5CE0, 16 bytes long.
Data: <Ðd¼ã­ > D0 64 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002ADE3BC6320, 16 bytes long.
Data: <¨d¼ã­ > A8 64 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002ADE3BC0ED0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002ADE3BC56F0, 16 bytes long.
Data: < d¼ã­ > 80 64 BC E3 AD 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002ADE3BC6480, 992 bytes long.
Data: <ðV¼ã­ Ð ¼ã­ > F0 56 BC E3 AD 02 00 00 D0 0E BC E3 AD 02 00 00
{92} normal block at 0x000002ADE3BC16B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002ADE3BBDCE0, 16 bytes long.
Data: <àãºã­ > E0 E3 BA E3 AD 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002ADE3BAE3E0, 40 bytes long.
Data: <àܻ㭠° ¼ã­ > E0 DC BB E3 AD 02 00 00 B0 16 BC E3 AD 02 00 00
{69} normal block at 0x000002ADE3BBDFB0, 16 bytes long.
Data: < ê œ÷ > 80 EA 10 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002ADE3BBDF60, 16 bytes long.
Data: <@é œ÷ > 40 E9 10 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002ADE3BBDF10, 16 bytes long.
Data: <øW œ÷ > F8 57 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002ADE3BBD6A0, 16 bytes long.
Data: <ØW œ÷ > D8 57 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002ADE3BBDE70, 16 bytes long.
Data: <P œ÷ > 50 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002ADE3BBDD80, 16 bytes long.
Data: <0 œ÷ > 30 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002ADE3BBD790, 16 bytes long.
Data: <à œ÷ > E0 02 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002ADE3BBDC90, 16 bytes long.
Data: < œ÷ > 10 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002ADE3BBDBA0, 16 bytes long.
Data: <p œ÷ > 70 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002ADE3BBD8D0, 16 bytes long.
Data: < À œ÷ > 18 C0 0B 9C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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