Task 38643508
| Name | shp2_A20_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5168_2 |
| Workunit | 31589689 |
| Created | 7 May 2026, 15:02:13 UTC |
| Sent | 7 May 2026, 15:02:20 UTC |
| Report deadline | 12 May 2026, 15:02:20 UTC |
| Received | 7 May 2026, 19:03:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 616003 |
| Run time | 3 min 43 sec |
| CPU time | 2 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,912.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.04 MB |
| Peak swap size | 5.53 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:00:10 (8200): wrapper (7.9.26016): starting
21:00:10 (8200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
21:00:12 (8200): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:00:12 (8200): 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 'E:\Boinc\Data\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 'E:\Boinc\Data\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 "E:\Boinc\Data\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Boinc\Data\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
21:02:55 (8200): C:/Windows/system32/cmd.exe exited; CPU time 152.406250
21:02:55 (8200): app exit status: 0x16
21:02:55 (8200): called boinc_finish(195)
0 bytes in 0 Free Blocks.
686 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: 2880003 bytes.
Dumping objects ->
{3835657} normal block at 0x000001D6DFCB1330, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835646} normal block at 0x000001D6DFDF8880, 32 bytes long.
Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835635} normal block at 0x000001D6DFDF9D80, 32 bytes long.
Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74
{3835624} normal block at 0x000001D6DFDF8B20, 32 bytes long.
Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835613} normal block at 0x000001D6DFDF9BA0, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{3835582} normal block at 0x000001D6DFCB12C0, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835571} normal block at 0x000001D6DE1D3F80, 255 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) : {3835568} normal block at 0x000001D6DE1CBD80, 8 bytes long.
Data: < VÞÖ > 00 00 56 DE D6 01 00 00
{3834761} normal block at 0x000001D6DE1D3E40, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001D6DE1CBC90, 8 bytes long.
Data: <0ëËßÖ > 30 EB CB DF D6 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D6DE1D3940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D6DE1C91A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001D6DE1DF570, 16 bytes long.
Data: <Xù ÞÖ > 58 F9 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D6DE1DF520, 16 bytes long.
Data: <0ù ÞÖ > 30 F9 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D6DE1DB6F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001D6DE1DF4D0, 16 bytes long.
Data: < ù ÞÖ > 08 F9 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D6DE1DF480, 16 bytes long.
Data: <àø ÞÖ > E0 F8 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D6DE1DF430, 16 bytes long.
Data: <¸ø ÞÖ > B8 F8 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D6DE1DF2F0, 16 bytes long.
Data: < ø ÞÖ > 90 F8 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D6DE1D9160, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001D6DE1DF200, 16 bytes long.
Data: <ÈŠ ÞÖ > C8 8A 1C DE D6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D6DE1DB4B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001D6DE1DF3E0, 16 bytes long.
Data: < Š ÞÖ > A0 8A 1C DE D6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D6DE1DF160, 16 bytes long.
Data: <xŠ ÞÖ > 78 8A 1C DE D6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D6DE1DF0C0, 16 bytes long.
Data: <PŠ ÞÖ > 50 8A 1C DE D6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D6DE1DEF30, 16 bytes long.
Data: <(Š ÞÖ > 28 8A 1C DE D6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D6DE1DEBC0, 16 bytes long.
Data: < Š ÞÖ > 00 8A 1C DE D6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D6DE1DF1B0, 16 bytes long.
Data: <؉ ÞÖ > D8 89 1C DE D6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D6DE1DB630, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001D6DE1DF110, 16 bytes long.
Data: <°‰ ÞÖ > B0 89 1C DE D6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D6DE1C89B0, 320 bytes long.
Data: < ñ ÞÖ 0¶ ÞÖ > 10 F1 1D DE D6 01 00 00 30 B6 1D DE D6 01 00 00
{274} normal block at 0x000001D6DE1DEEE0, 16 bytes long.
Data: <pø ÞÖ > 70 F8 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D6DE1DEB70, 16 bytes long.
Data: <Hø ÞÖ > 48 F8 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D6DE1DB2D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001D6DE1DEE40, 16 bytes long.
Data: < ø ÞÖ > 20 F8 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D6DE1DB690, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001D6DE1DEDF0, 16 bytes long.
Data: <h÷ ÞÖ > 68 F7 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D6DE1DF070, 16 bytes long.
Data: <@÷ ÞÖ > 40 F7 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D6DE1DED00, 16 bytes long.
Data: < ÷ ÞÖ > 18 F7 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D6DE1DEAD0, 16 bytes long.
Data: <ðö ÞÖ > F0 F6 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D6DE1DF250, 16 bytes long.
Data: <Èö ÞÖ > C8 F6 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D6DE1DEA30, 16 bytes long.
Data: < ö ÞÖ > A0 F6 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D6DE1DEC10, 16 bytes long.
Data: <ÀŽ ÞÖ > C0 8E 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D6DE1D8EC0, 40 bytes long.
Data: < ì ÞÖ À ËßÖ > 10 EC 1D DE D6 01 00 00 C0 12 CB DF D6 01 00 00
{260} normal block at 0x000001D6DE1DE9E0, 16 bytes long.
Data: < ö ÞÖ > 80 F6 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D6DE1DE990, 16 bytes long.
Data: <Xö ÞÖ > 58 F6 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D6DE1DAB50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001D6DE1DF020, 16 bytes long.
Data: <0ö ÞÖ > 30 F6 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D6DE1DF630, 992 bytes long.
Data: < ð ÞÖ P« ÞÖ > 20 F0 1D DE D6 01 00 00 50 AB 1D DE D6 01 00 00
{92} normal block at 0x000001D6DE1DB0F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001D6DE1CBC40, 16 bytes long.
Data: < “ ÞÖ > 20 93 1D DE D6 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001D6DE1D9320, 40 bytes long.
Data: <@¼ ÞÖ ð° ÞÖ > 40 BC 1C DE D6 01 00 00 F0 B0 1D DE D6 01 00 00
{69} normal block at 0x000001D6DE1CBBA0, 16 bytes long.
Data: < êÓøö > 80 EA D3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D6DE1CC280, 16 bytes long.
Data: <@éÓøö > 40 E9 D3 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D6DE1CBCE0, 16 bytes long.
Data: <øWÐøö > F8 57 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D6DE1CC460, 16 bytes long.
Data: <ØWÐøö > D8 57 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D6DE1CC6E0, 16 bytes long.
Data: <P Ðøö > 50 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D6DE1CC550, 16 bytes long.
Data: <0 Ðøö > 30 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D6DE1CC410, 16 bytes long.
Data: <à Ðøö > E0 02 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D6DE1CC0A0, 16 bytes long.
Data: < Ðøö > 10 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D6DE1CBB50, 16 bytes long.
Data: <p Ðøö > 70 04 D0 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D6DE1CC230, 16 bytes long.
Data: < ÀÎøö > 18 C0 CE F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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