Task 38643114
| Name | shp2_A21_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6972_0 |
| Workunit | 31589730 |
| Created | 7 May 2026, 10:46:15 UTC |
| Sent | 7 May 2026, 10:46:17 UTC |
| Report deadline | 12 May 2026, 10:46:17 UTC |
| Received | 7 May 2026, 11:49:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 477993 |
| Run time | 9 min 6 sec |
| CPU time | 3 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,883.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 726.27 MB |
| Peak swap size | 5.38 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:44:09 (5440): wrapper (7.9.26016): starting
13:44:09 (5440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
13:44:15 (5440): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:44:15 (5440): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
13:48:37 (5440): C:/Windows/system32/cmd.exe exited; CPU time 190.703125
13:48:37 (5440): app exit status: 0x16
13:48:37 (5440): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 3457323 bytes.
Dumping objects ->
{3835228} normal block at 0x000002A085880860, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x000002A085881200, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000002A085880D30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835195} normal block at 0x000002A085880A20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000002A085880BE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835153} normal block at 0x000002A083C6A4D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x000002A083C9DF50, 141 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) : {3835139} normal block at 0x000002A083C3FC00, 8 bytes long.
Data: < „  > 00 00 10 84 A0 02 00 00
{3834541} normal block at 0x000002A083C9E1C0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002A083C3FE30, 8 bytes long.
Data: < 4•…  > 20 34 95 85 A0 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A083C36520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002A083C379C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002A083C45BE0, 16 bytes long.
Data: <¨kă  > A8 6B C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002A083C46270, 16 bytes long.
Data: < kă  > 80 6B C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A083C40CE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002A083C46770, 16 bytes long.
Data: <Xkă  > 58 6B C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A083C45B40, 16 bytes long.
Data: <0kă  > 30 6B C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A083C45960, 16 bytes long.
Data: < kă  > 08 6B C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A083C46400, 16 bytes long.
Data: <àjă  > E0 6A C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A083C43B90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002A083C46720, 16 bytes long.
Data: <øúà > F8 FA C3 83 A0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A083C41A00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002A083C466D0, 16 bytes long.
Data: <Ðúà > D0 FA C3 83 A0 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A083C461D0, 16 bytes long.
Data: <¨úà > A8 FA C3 83 A0 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A083C45F50, 16 bytes long.
Data: < úà > 80 FA C3 83 A0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A083C460E0, 16 bytes long.
Data: <Xúà > 58 FA C3 83 A0 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A083C45910, 16 bytes long.
Data: <0úà > 30 FA C3 83 A0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A083C45A00, 16 bytes long.
Data: < úà > 08 FA C3 83 A0 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A083C40C80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002A083C46810, 16 bytes long.
Data: <àùà > E0 F9 C3 83 A0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A083C3F9E0, 320 bytes long.
Data: < hă  ă  > 10 68 C4 83 A0 02 00 00 80 0C C4 83 A0 02 00 00
{275} normal block at 0x000002A083C45A50, 16 bytes long.
Data: <Àjă  > C0 6A C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A083C463B0, 16 bytes long.
Data: < jă  > 98 6A C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A083C41520, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002A083C464A0, 16 bytes long.
Data: <pjă  > 70 6A C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A083C41580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002A083C45B90, 16 bytes long.
Data: <¸iă  > B8 69 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A083C46130, 16 bytes long.
Data: < iă  > 90 69 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A083C45FA0, 16 bytes long.
Data: <hiă  > 68 69 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A083C458C0, 16 bytes long.
Data: <@iă  > 40 69 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A083C46590, 16 bytes long.
Data: < iă  > 18 69 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A083C45FF0, 16 bytes long.
Data: <ðhă  > F0 68 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A083C46680, 16 bytes long.
Data: < >ă  > A0 3E C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A083C43EA0, 40 bytes long.
Data: < fă  Фƃ  > 80 66 C4 83 A0 02 00 00 D0 A4 C6 83 A0 02 00 00
{261} normal block at 0x000002A083C45E10, 16 bytes long.
Data: <Ðhă  > D0 68 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A083C46540, 16 bytes long.
Data: <¨hă  > A8 68 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A083C40E00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002A083C46360, 16 bytes long.
Data: < hă  > 80 68 C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A083C46880, 992 bytes long.
Data: <`că  ă  > 60 63 C4 83 A0 02 00 00 00 0E C4 83 A0 02 00 00
{93} normal block at 0x000002A083C418E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002A083C3FCA0, 16 bytes long.
Data: <à<ă  > E0 3C C4 83 A0 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002A083C43CE0, 40 bytes long.
Data: < üà à ă  > A0 FC C3 83 A0 02 00 00 E0 18 C4 83 A0 02 00 00
{70} normal block at 0x000002A083C3FCF0, 16 bytes long.
Data: < êRÏ÷ > 80 EA 52 CF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002A083C40920, 16 bytes long.
Data: <@éRÏ÷ > 40 E9 52 CF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A083C3FD40, 16 bytes long.
Data: <øWOÏ÷ > F8 57 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A083C406A0, 16 bytes long.
Data: <ØWOÏ÷ > D8 57 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A083C403D0, 16 bytes long.
Data: <P OÏ÷ > 50 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A083C3FFC0, 16 bytes long.
Data: <0 OÏ÷ > 30 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A083C40A10, 16 bytes long.
Data: <à OÏ÷ > E0 02 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A083C3FC50, 16 bytes long.
Data: < OÏ÷ > 10 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A083C3FD90, 16 bytes long.
Data: <p OÏ÷ > 70 04 4F CF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A083C40060, 16 bytes long.
Data: < ÀMÏ÷ > 18 C0 4D CF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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