Task 38642012
| Name | cdk8_A16_A31_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2003_5 |
| Workunit | 31577306 |
| Created | 3 May 2026, 23:00:58 UTC |
| Sent | 3 May 2026, 23:01:12 UTC |
| Report deadline | 8 May 2026, 23:01:12 UTC |
| Received | 4 May 2026, 2:57:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 590980 |
| Run time | 3 hours 54 min 37 sec |
| CPU time | 3 hours 42 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,948.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 803.88 MB |
| Peak swap size | 7.10 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>
01:02:58 (12852): wrapper (7.9.26016): starting
01:02:58 (12852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
01:03:01 (12852): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:03:01 (12852): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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
04:55:52 (12852): C:/Windows/system32/cmd.exe exited; CPU time 13323.156250
04:55:52 (12852): app exit status: 0x16
04:55:52 (12852): 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: 264708265 bytes.
Dumping objects ->
{3835472} normal block at 0x000002972144C330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835461} normal block at 0x000002972144BED0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835450} normal block at 0x000002972144BCA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835439} normal block at 0x000002971F843040, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835428} normal block at 0x000002971F8432E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835397} normal block at 0x0000029721492F20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835386} normal block at 0x000002971F8A83D0, 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) : {3835383} normal block at 0x000002971F83E580, 8 bytes long.
Data: < — > 00 00 80 1F 97 02 00 00
{3834665} normal block at 0x000002971F8A8570, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x000002971F83E2B0, 8 bytes long.
Data: < ë:!— > 80 EB 3A 21 97 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002971F8363D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002971F837E30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000002971F844350, 16 bytes long.
Data: <XN„ — > 58 4E 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002971F844300, 16 bytes long.
Data: <0N„ — > 30 4E 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002971F83F1C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000002971F843EF0, 16 bytes long.
Data: < N„ — > 08 4E 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002971F843B30, 16 bytes long.
Data: <àM„ — > E0 4D 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002971F844080, 16 bytes long.
Data: <¸M„ — > B8 4D 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002971F844440, 16 bytes long.
Data: < M„ — > 90 4D 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002971F843120, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000002971F8442B0, 16 bytes long.
Data: <¨þ‚ — > A8 FE 82 1F 97 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002971F83F8E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000002971F843E00, 16 bytes long.
Data: < þ‚ — > 80 FE 82 1F 97 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002971F843C20, 16 bytes long.
Data: <Xþ‚ — > 58 FE 82 1F 97 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002971F844030, 16 bytes long.
Data: <0þ‚ — > 30 FE 82 1F 97 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002971F843BD0, 16 bytes long.
Data: < þ‚ — > 08 FE 82 1F 97 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002971F843A40, 16 bytes long.
Data: <àý‚ — > E0 FD 82 1F 97 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002971F843DB0, 16 bytes long.
Data: <¸ý‚ — > B8 FD 82 1F 97 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002971F83F5E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000002971F844260, 16 bytes long.
Data: < ý‚ — > 90 FD 82 1F 97 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002971F82FD90, 320 bytes long.
Data: <`B„ — àõƒ — > 60 42 84 1F 97 02 00 00 E0 F5 83 1F 97 02 00 00
{280} normal block at 0x000002971F844210, 16 bytes long.
Data: <pM„ — > 70 4D 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002971F844170, 16 bytes long.
Data: <HM„ — > 48 4D 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002971F83F4C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000002971F8443F0, 16 bytes long.
Data: < M„ — > 20 4D 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002971F83FBE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000002971F843C70, 16 bytes long.
Data: <hL„ — > 68 4C 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002971F8444E0, 16 bytes long.
Data: <@L„ — > 40 4C 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002971F843EA0, 16 bytes long.
Data: < L„ — > 18 4C 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002971F843CC0, 16 bytes long.
Data: <ðK„ — > F0 4B 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002971F8441C0, 16 bytes long.
Data: <ÈK„ — > C8 4B 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002971F843D60, 16 bytes long.
Data: < K„ — > A0 4B 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002971F843AE0, 16 bytes long.
Data: <ð5„ — > F0 35 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002971F8435F0, 40 bytes long.
Data: <à:„ — /I!— > E0 3A 84 1F 97 02 00 00 20 2F 49 21 97 02 00 00
{266} normal block at 0x000002971F843900, 16 bytes long.
Data: < K„ — > 80 4B 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002971F844120, 16 bytes long.
Data: <XK„ — > 58 4B 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002971F83F040, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000002971F843A90, 16 bytes long.
Data: <0K„ — > 30 4B 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002971F844B30, 992 bytes long.
Data: < :„ — @ðƒ — > 90 3A 84 1F 97 02 00 00 40 F0 83 1F 97 02 00 00
{98} normal block at 0x000002971F83F0A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002971F83E350, 16 bytes long.
Data: <`/„ — > 60 2F 84 1F 97 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000002971F842F60, 40 bytes long.
Data: <Pム—  ðƒ — > 50 E3 83 1F 97 02 00 00 A0 F0 83 1F 97 02 00 00
{75} normal block at 0x000002971F83EA80, 16 bytes long.
Data: < êõÃ÷ > 80 EA F5 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002971F83E030, 16 bytes long.
Data: <@éõÃ÷ > 40 E9 F5 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002971F83E8A0, 16 bytes long.
Data: <øWòÃ÷ > F8 57 F2 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002971F83EC60, 16 bytes long.
Data: <ØWòÃ÷ > D8 57 F2 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002971F83EC10, 16 bytes long.
Data: <P òÃ÷ > 50 04 F2 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002971F83EE40, 16 bytes long.
Data: <0 òÃ÷ > 30 04 F2 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002971F83E210, 16 bytes long.
Data: <à òÃ÷ > E0 02 F2 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002971F83E1C0, 16 bytes long.
Data: < òÃ÷ > 10 04 F2 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002971F83EA30, 16 bytes long.
Data: <p òÃ÷ > 70 04 F2 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002971F83E260, 16 bytes long.
Data: < ÀðÃ÷ > 18 C0 F0 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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