Task 38630556
| Name | cdk8_A26_A32_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6484_4 |
| Workunit | 31577393 |
| Created | 25 Apr 2026, 14:21:26 UTC |
| Sent | 25 Apr 2026, 14:21:31 UTC |
| Report deadline | 30 Apr 2026, 14:21:31 UTC |
| Received | 28 Apr 2026, 17:58:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 575758 |
| Run time | 32 min 4 sec |
| CPU time | 31 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,070.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 966.34 MB |
| Peak swap size | 5.55 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:23:13 (69448): wrapper (7.9.26016): starting
19:23:13 (69448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
19:23:18 (69448): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:23:18 (69448): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
19:56:37 (69448): C:/Windows/system32/cmd.exe exited; CPU time 1911.609375
19:56:37 (69448): app exit status: 0x16
19:56:37 (69448): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 44661805 bytes.
Dumping objects ->
{3835453} normal block at 0x00000252139DA5B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835442} normal block at 0x00000252139DAB60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835431} normal block at 0x00000252139DA930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835420} normal block at 0x00000252139DA770, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835409} normal block at 0x00000252139DA310, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835378} normal block at 0x000002521563CAD0, 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) : {3835365} normal block at 0x00000252139AD2F0, 8 bytes long.
Data: < — R > 00 00 97 13 52 02 00 00
{3833975} normal block at 0x00000252139AD200, 8 bytes long.
Data: <0Ý R > 30 DD 99 13 52 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000252139A05A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000002521399F910, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x00000252139B5830, 16 bytes long.
Data: <È`› R > C8 60 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000252139B5470, 16 bytes long.
Data: < `› R > A0 60 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000252139AF7A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x00000252139B53D0, 16 bytes long.
Data: <x`› R > 78 60 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000252139B4F20, 16 bytes long.
Data: <P`› R > 50 60 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000252139B5100, 16 bytes long.
Data: <(`› R > 28 60 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000252139B5740, 16 bytes long.
Data: < `› R > 00 60 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000252139B0990, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x00000252139B5240, 16 bytes long.
Data: < š R > 88 19 9A 13 52 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000252139AF620, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x00000252139B5A10, 16 bytes long.
Data: <` š R > 60 19 9A 13 52 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000252139B5BF0, 16 bytes long.
Data: <8 š R > 38 19 9A 13 52 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000252139B5290, 16 bytes long.
Data: < š R > 10 19 9A 13 52 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000252139B5AB0, 16 bytes long.
Data: <è š R > E8 18 9A 13 52 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000252139B54C0, 16 bytes long.
Data: <À š R > C0 18 9A 13 52 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000252139B5600, 16 bytes long.
Data: < š R > 98 18 9A 13 52 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000252139AF800, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x00000252139B51F0, 16 bytes long.
Data: <p š R > 70 18 9A 13 52 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000252139A1870, 320 bytes long.
Data: <ðQ› R øš R > F0 51 9B 13 52 02 00 00 00 F8 9A 13 52 02 00 00
{283} normal block at 0x00000252139B56F0, 16 bytes long.
Data: <à_› R > E0 5F 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000252139B4ED0, 16 bytes long.
Data: <¸_› R > B8 5F 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000252139AEE40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x00000252139B5BA0, 16 bytes long.
Data: < _› R > 90 5F 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000252139AF980, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x00000252139B57E0, 16 bytes long.
Data: <Ø^› R > D8 5E 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000252139B55B0, 16 bytes long.
Data: <°^› R > B0 5E 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000252139B56A0, 16 bytes long.
Data: < ^› R > 88 5E 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000252139B5920, 16 bytes long.
Data: <`^› R > 60 5E 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000252139B5790, 16 bytes long.
Data: <8^› R > 38 5E 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000252139B5420, 16 bytes long.
Data: < ^› R > 10 5E 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000252139B5560, 16 bytes long.
Data: <à › R > E0 0A 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000252139B0AE0, 40 bytes long.
Data: <`U› R ÐÊc R > 60 55 9B 13 52 02 00 00 D0 CA 63 15 52 02 00 00
{269} normal block at 0x00000252139B5330, 16 bytes long.
Data: <ð]› R > F0 5D 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000252139B5A60, 16 bytes long.
Data: <È]› R > C8 5D 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000252139AF740, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x00000252139B5510, 16 bytes long.
Data: < ]› R > A0 5D 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000252139B5DA0, 992 bytes long.
Data: < U› R @÷š R > 10 55 9B 13 52 02 00 00 40 F7 9A 13 52 02 00 00
{101} normal block at 0x00000252139AEEA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x00000252139AD2A0, 16 bytes long.
Data: < › R > 20 09 9B 13 52 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x00000252139B0920, 40 bytes long.
Data: < Òš R  îš R > A0 D2 9A 13 52 02 00 00 A0 EE 9A 13 52 02 00 00
{78} normal block at 0x00000252139ACD50, 16 bytes long.
Data: < êu÷÷ > 80 EA 75 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000252139AD520, 16 bytes long.
Data: <@éu÷÷ > 40 E9 75 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000252139AD390, 16 bytes long.
Data: <øWr÷÷ > F8 57 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000252139AD250, 16 bytes long.
Data: <ØWr÷÷ > D8 57 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000252139AD070, 16 bytes long.
Data: <P r÷÷ > 50 04 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000252139ADB10, 16 bytes long.
Data: <0 r÷÷ > 30 04 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000252139AD1B0, 16 bytes long.
Data: <à r÷÷ > E0 02 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000252139ACFD0, 16 bytes long.
Data: < r÷÷ > 10 04 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000252139AD160, 16 bytes long.
Data: <p r÷÷ > 70 04 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000252139ADA20, 16 bytes long.
Data: < Àp÷÷ > 18 C0 70 F7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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