Task 38644459
| Name | shp2_A16_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9313_7 |
| Workunit | 31589672 |
| Created | 8 May 2026, 17:16:52 UTC |
| Sent | 8 May 2026, 17:16:58 UTC |
| Report deadline | 13 May 2026, 17:16:58 UTC |
| Received | 8 May 2026, 20:52:22 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 620393 |
| Run time | 48 min 32 sec |
| CPU time | 43 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 41,942.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 776.36 MB |
| Peak swap size | 8.59 GB |
| Peak disk usage | 2.82 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>
22:04:12 (17260): wrapper (7.9.26016): starting
22:04:12 (17260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
22:04:13 (17260): Library/usr/bin/tar.exe exited; CPU time 0.062500
22:04:13 (17260): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
22:51:10 (17260): C:/Windows/system32/cmd.exe exited; CPU time 2592.796875
22:51:10 (17260): app exit status: 0x16
22:51:10 (17260): 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: 56594321 bytes.
Dumping objects ->
{3835208} normal block at 0x000001C5B7855170, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835197} normal block at 0x000001C5B7855100, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000001C5B7855640, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835175} normal block at 0x000001C5B78554F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x000001C5B7855480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835133} normal block at 0x000001C5B961B730, 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) : {3835120} normal block at 0x000001C5B784FA50, 8 bytes long.
Data: < Æ·Å > 00 00 C6 B7 C5 01 00 00
{3833961} normal block at 0x000001C5B784FAA0, 8 bytes long.
Data: < H…·Å > A0 48 85 B7 C5 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C5B78512A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C5B7846320, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001C5B78561E0, 16 bytes long.
Data: <8n…·Å > 38 6E 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C5B78569B0, 16 bytes long.
Data: < n…·Å > 10 6E 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C5B78501F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001C5B7856690, 16 bytes long.
Data: <èm…·Å > E8 6D 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C5B7856960, 16 bytes long.
Data: <Àm…·Å > C0 6D 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C5B7855E70, 16 bytes long.
Data: < m…·Å > 98 6D 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C5B78568C0, 16 bytes long.
Data: <pm…·Å > 70 6D 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C5B78551E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001C5B7855EC0, 16 bytes long.
Data: <H”„·Å > 48 94 84 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C5B7850EB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001C5B7855BA0, 16 bytes long.
Data: < ”„·Å > 20 94 84 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C5B78565F0, 16 bytes long.
Data: <ø“„·Å > F8 93 84 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C5B7856550, 16 bytes long.
Data: <Г„·Å > D0 93 84 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C5B7856230, 16 bytes long.
Data: <¨“„·Å > A8 93 84 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C5B7856870, 16 bytes long.
Data: < “„·Å > 80 93 84 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C5B7855D80, 16 bytes long.
Data: <X“„·Å > 58 93 84 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C5B7850490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001C5B7855C90, 16 bytes long.
Data: <0“„·Å > 30 93 84 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C5B7849330, 320 bytes long.
Data: < \…·Å …·Å > 90 5C 85 B7 C5 01 00 00 90 04 85 B7 C5 01 00 00
{276} normal block at 0x000001C5B7855CE0, 16 bytes long.
Data: <Pm…·Å > 50 6D 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C5B7855E20, 16 bytes long.
Data: <(m…·Å > 28 6D 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C5B7850610, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001C5B7856730, 16 bytes long.
Data: < m…·Å > 00 6D 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C5B7850A90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001C5B7856640, 16 bytes long.
Data: <Hl…·Å > 48 6C 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C5B7856820, 16 bytes long.
Data: < l…·Å > 20 6C 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C5B7856190, 16 bytes long.
Data: <øk…·Å > F8 6B 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C5B78567D0, 16 bytes long.
Data: <Ðk…·Å > D0 6B 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C5B7856460, 16 bytes long.
Data: <¨k…·Å > A8 6B 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C5B7855B50, 16 bytes long.
Data: < k…·Å > 80 6B 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C5B7856AA0, 16 bytes long.
Data: <0S…·Å > 30 53 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C5B7855330, 40 bytes long.
Data: < j…·Å 0·a¹Å > A0 6A 85 B7 C5 01 00 00 30 B7 61 B9 C5 01 00 00
{262} normal block at 0x000001C5B7855C40, 16 bytes long.
Data: <`k…·Å > 60 6B 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C5B7856500, 16 bytes long.
Data: <8k…·Å > 38 6B 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C5B78505B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001C5B78565A0, 16 bytes long.
Data: < k…·Å > 10 6B 85 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C5B7856B10, 992 bytes long.
Data: < e…·Å ° …·Å > A0 65 85 B7 C5 01 00 00 B0 05 85 B7 C5 01 00 00
{94} normal block at 0x000001C5B7850070, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001C5B784FF50, 16 bytes long.
Data: < ïƒ·Å > A0 EF 83 B7 C5 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001C5B783EFA0, 40 bytes long.
Data: <Pÿ„·Å p …·Å > 50 FF 84 B7 C5 01 00 00 70 00 85 B7 C5 01 00 00
{71} normal block at 0x000001C5B784FA00, 16 bytes long.
Data: < ê jö > 80 EA 1E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C5B784FC30, 16 bytes long.
Data: <@é jö > 40 E9 1E 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C5B784F190, 16 bytes long.
Data: <øW jö > F8 57 1B 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C5B784FC80, 16 bytes long.
Data: <ØW jö > D8 57 1B 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C5B784FBE0, 16 bytes long.
Data: <P jö > 50 04 1B 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C5B784F140, 16 bytes long.
Data: <0 jö > 30 04 1B 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C5B784F500, 16 bytes long.
Data: <à jö > E0 02 1B 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C5B784F870, 16 bytes long.
Data: < jö > 10 04 1B 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C5B784F690, 16 bytes long.
Data: <p jö > 70 04 1B 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C5B784F0F0, 16 bytes long.
Data: < À jö > 18 C0 19 6A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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