Task 38644153
| Name | shp2_A07_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7072_7 |
| Workunit | 31589617 |
| Created | 8 May 2026, 6:14:56 UTC |
| Sent | 8 May 2026, 6:15:02 UTC |
| Report deadline | 13 May 2026, 6:15:02 UTC |
| Received | 8 May 2026, 8:20:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648534 |
| Run time | 4 min 30 sec |
| CPU time | 3 min 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,779.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 755.35 MB |
| Peak swap size | 8.64 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:14:43 (26448): wrapper (7.9.26016): starting
10:14:43 (26448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
10:14:44 (26448): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:14:44 (26448): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
10:18:21 (26448): C:/Windows/system32/cmd.exe exited; CPU time 207.140625
10:18:21 (26448): app exit status: 0x16
10:18:21 (26448): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 3527655 bytes.
Dumping objects ->
{3835244} normal block at 0x00000184C44A16B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835233} normal block at 0x00000184C44A1170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x00000184C44A0BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835211} normal block at 0x00000184C26E5760, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x00000184C26E5680, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835169} normal block at 0x00000184C45176E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x00000184C452E660, 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) : {3835155} normal block at 0x00000184C26DD2E0, 8 bytes long.
Data: < ¾Â„ > 00 00 BE C2 84 01 00 00
{3834547} normal block at 0x00000184C452E870, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x00000184C26DD290, 8 bytes long.
Data: < Úl„ > 90 DA 6C C2 84 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000184C26D11A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000184C26D22B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000184C26E6240, 16 bytes long.
Data: <Èkn„ > C8 6B 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000184C26E6470, 16 bytes long.
Data: < kn„ > A0 6B 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000184C26E1760, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000184C26E6510, 16 bytes long.
Data: <xkn„ > 78 6B 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000184C26E5F70, 16 bytes long.
Data: <Pkn„ > 50 6B 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000184C26E5E80, 16 bytes long.
Data: <(kn„ > 28 6B 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000184C26E5AC0, 16 bytes long.
Data: < kn„ > 00 6B 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000184C26E50D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000184C26E5D90, 16 bytes long.
Data: <hýl„ > 68 FD 6C C2 84 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000184C26E0DA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000184C26E61F0, 16 bytes long.
Data: <@ýl„ > 40 FD 6C C2 84 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000184C26E5D40, 16 bytes long.
Data: < ýl„ > 18 FD 6C C2 84 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000184C26E5E30, 16 bytes long.
Data: <ðül„ > F0 FC 6C C2 84 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000184C26E66A0, 16 bytes long.
Data: <Èül„ > C8 FC 6C C2 84 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000184C26E5CF0, 16 bytes long.
Data: < ül„ > A0 FC 6C C2 84 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000184C26E5C50, 16 bytes long.
Data: <xül„ > 78 FC 6C C2 84 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000184C26E1340, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000184C26E5DE0, 16 bytes long.
Data: <Pül„ > 50 FC 6C C2 84 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000184C26CFC50, 320 bytes long.
Data: <à]n„ @ n„ > E0 5D 6E C2 84 01 00 00 40 13 6E C2 84 01 00 00
{277} normal block at 0x00000184C26E5C00, 16 bytes long.
Data: <àjn„ > E0 6A 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000184C26E62E0, 16 bytes long.
Data: <¸jn„ > B8 6A 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000184C26E0F80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000184C26E6420, 16 bytes long.
Data: < jn„ > 90 6A 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000184C26E1700, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000184C26E67E0, 16 bytes long.
Data: <Øin„ > D8 69 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000184C26E5BB0, 16 bytes long.
Data: <°in„ > B0 69 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000184C26E63D0, 16 bytes long.
Data: < in„ > 88 69 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000184C26E64C0, 16 bytes long.
Data: <`in„ > 60 69 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000184C26E5FC0, 16 bytes long.
Data: <8in„ > 38 69 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000184C26E61A0, 16 bytes long.
Data: < in„ > 10 69 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000184C26E6290, 16 bytes long.
Data: <ÀTn„ > C0 54 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000184C26E54C0, 40 bytes long.
Data: < bn„ àvQÄ„ > 90 62 6E C2 84 01 00 00 E0 76 51 C4 84 01 00 00
{263} normal block at 0x00000184C26E6380, 16 bytes long.
Data: <ðhn„ > F0 68 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000184C26E5CA0, 16 bytes long.
Data: <Èhn„ > C8 68 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000184C26E1100, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000184C26E6100, 16 bytes long.
Data: < hn„ > A0 68 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000184C26E68A0, 992 bytes long.
Data: < an„ n„ > 00 61 6E C2 84 01 00 00 00 11 6E C2 84 01 00 00
{95} normal block at 0x00000184C26E1640, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000184C26DD240, 16 bytes long.
Data: <àSn„ > E0 53 6E C2 84 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000184C26E53E0, 40 bytes long.
Data: <@Òm„ @ n„ > 40 D2 6D C2 84 01 00 00 40 16 6E C2 84 01 00 00
{72} normal block at 0x00000184C26DDA10, 16 bytes long.
Data: < êý ÷ > 80 EA FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000184C26DDE20, 16 bytes long.
Data: <@éý ÷ > 40 E9 FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000184C26DD3D0, 16 bytes long.
Data: <øWú ÷ > F8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000184C26DD1A0, 16 bytes long.
Data: <ØWú ÷ > D8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000184C26DDE70, 16 bytes long.
Data: <P ú ÷ > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000184C26DD150, 16 bytes long.
Data: <0 ú ÷ > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000184C26DDA60, 16 bytes long.
Data: <à ú ÷ > E0 02 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000184C26DE0A0, 16 bytes long.
Data: < ú ÷ > 10 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000184C26DE000, 16 bytes long.
Data: <p ú ÷ > 70 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000184C26DDFB0, 16 bytes long.
Data: < Àø ÷ > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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