Task 38599704
| Name | MCL1_A26_A35_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6934_4 |
| Workunit | 31553684 |
| Created | 8 Apr 2026, 20:19:59 UTC |
| Sent | 8 Apr 2026, 20:20:04 UTC |
| Report deadline | 13 Apr 2026, 20:20:04 UTC |
| Received | 8 Apr 2026, 21:23:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 636680 |
| Run time | 58 min 14 sec |
| CPU time | 56 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,972.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 459.77 MB |
| Peak swap size | 7.93 GB |
| Peak disk usage | 2.89 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>
22:24:17 (7020): wrapper (7.9.26016): starting
22:24:17 (7020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
22:24:18 (7020): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:24:18 (7020): 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 'F:\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 'F:\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 "F:\Boinc\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\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
23:22:16 (7020): C:/Windows/system32/cmd.exe exited; CPU time 3360.968750
23:22:16 (7020): app exit status: 0x16
23:22:16 (7020): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 76697487 bytes.
Dumping objects ->
{3835287} normal block at 0x00000219F2C85740, 48 bytes long.
Data: <PATH=F:\Boinc\sl> 50 41 54 48 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835276} normal block at 0x00000219F4B61060, 32 bytes long.
Data: <HOME=F:\Boinc\sl> 48 4F 4D 45 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835265} normal block at 0x00000219F4B60280, 32 bytes long.
Data: <TMP=F:\Boinc\slo> 54 4D 50 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{3835254} normal block at 0x00000219F4B60400, 32 bytes long.
Data: <TEMP=F:\Boinc\sl> 54 45 4D 50 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835243} normal block at 0x00000219F4B60B20, 32 bytes long.
Data: <TMPDIR=F:\Boinc\> 54 4D 50 44 49 52 3D 46 3A 5C 42 6F 69 6E 63 5C
{3835212} normal block at 0x00000219F2C85430, 48 bytes long.
Data: <PATH=F:\Boinc\sl> 50 41 54 48 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835201} normal block at 0x00000219F4B2F940, 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) : {3835198} normal block at 0x00000219F2C7E300, 8 bytes long.
Data: < !ó > 00 00 21 F3 19 02 00 00
{3834572} normal block at 0x00000219F4B2F680, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x00000219F2C7E350, 8 bytes long.
Data: <`NÈò > 60 4E C8 F2 19 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000219F2C71A90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000219F2C71FD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000219F2C86B60, 16 bytes long.
Data: <¸rÈò > B8 72 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000219F2C864D0, 16 bytes long.
Data: < rÈò > 90 72 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000219F2C801C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000219F2C86F20, 16 bytes long.
Data: <hrÈò > 68 72 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000219F2C86480, 16 bytes long.
Data: <@rÈò > 40 72 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000219F2C86D90, 16 bytes long.
Data: < rÈò > 18 72 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000219F2C86ED0, 16 bytes long.
Data: <ðqÈò > F0 71 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000219F2C85660, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000219F2C86B10, 16 bytes long.
Data: <ÈóÆò > C8 F3 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000219F2C7FF20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000219F2C86AC0, 16 bytes long.
Data: < óÆò > A0 F3 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000219F2C863E0, 16 bytes long.
Data: <xóÆò > 78 F3 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000219F2C867A0, 16 bytes long.
Data: <PóÆò > 50 F3 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000219F2C86700, 16 bytes long.
Data: <(óÆò > 28 F3 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000219F2C86980, 16 bytes long.
Data: < óÆò > 00 F3 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000219F2C86390, 16 bytes long.
Data: <ØòÆò > D8 F2 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000219F2C7FBC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000219F2C86340, 16 bytes long.
Data: <°òÆò > B0 F2 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000219F2C6F2B0, 320 bytes long.
Data: <@cÈò ÀûÇò > 40 63 C8 F2 19 02 00 00 C0 FB C7 F2 19 02 00 00
{278} normal block at 0x00000219F2C862F0, 16 bytes long.
Data: <ÐqÈò > D0 71 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000219F2C865C0, 16 bytes long.
Data: <¨qÈò > A8 71 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000219F2C800A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000219F2C86A70, 16 bytes long.
Data: < qÈò > 80 71 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000219F2C80580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000219F2C869D0, 16 bytes long.
Data: <ÈpÈò > C8 70 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000219F2C86CA0, 16 bytes long.
Data: < pÈò > A0 70 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000219F2C86200, 16 bytes long.
Data: <xpÈò > 78 70 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000219F2C866B0, 16 bytes long.
Data: <PpÈò > 50 70 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000219F2C86570, 16 bytes long.
Data: <(pÈò > 28 70 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000219F2C86D40, 16 bytes long.
Data: < pÈò > 00 70 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000219F2C86930, 16 bytes long.
Data: < UÈò > 10 55 C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000219F2C85510, 40 bytes long.
Data: <0iÈò 0TÈò > 30 69 C8 F2 19 02 00 00 30 54 C8 F2 19 02 00 00
{264} normal block at 0x00000219F2C867F0, 16 bytes long.
Data: <àoÈò > E0 6F C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000219F2C86430, 16 bytes long.
Data: <¸oÈò > B8 6F C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000219F2C80040, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000219F2C86520, 16 bytes long.
Data: < oÈò > 90 6F C8 F2 19 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000219F2C86F90, 992 bytes long.
Data: < eÈò @ Èò > 20 65 C8 F2 19 02 00 00 40 00 C8 F2 19 02 00 00
{96} normal block at 0x00000219F2C80820, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000219F2C7E170, 16 bytes long.
Data: <ð×Æò > F0 D7 C6 F2 19 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000219F2C6D7F0, 40 bytes long.
Data: <páÇò Èò > 70 E1 C7 F2 19 02 00 00 20 08 C8 F2 19 02 00 00
{73} normal block at 0x00000219F2C7E030, 16 bytes long.
Data: < êïG÷ > 80 EA EF 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000219F2C7E5D0, 16 bytes long.
Data: <@éïG÷ > 40 E9 EF 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000219F2C7D950, 16 bytes long.
Data: <øWìG÷ > F8 57 EC 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000219F2C7E440, 16 bytes long.
Data: <ØWìG÷ > D8 57 EC 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000219F2C7DEF0, 16 bytes long.
Data: <P ìG÷ > 50 04 EC 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000219F2C7DE50, 16 bytes long.
Data: <0 ìG÷ > 30 04 EC 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000219F2C7E1C0, 16 bytes long.
Data: <à ìG÷ > E0 02 EC 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000219F2C7DA40, 16 bytes long.
Data: < ìG÷ > 10 04 EC 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000219F2C7D900, 16 bytes long.
Data: <p ìG÷ > 70 04 EC 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000219F2C7E6C0, 16 bytes long.
Data: < ÀêG÷ > 18 C0 EA 47 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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