Task 38643429
| Name | shp2_A12_A04_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9627_2 |
| Workunit | 31589657 |
| Created | 7 May 2026, 13:51:50 UTC |
| Sent | 7 May 2026, 13:51:51 UTC |
| Report deadline | 12 May 2026, 13:51:51 UTC |
| Received | 7 May 2026, 15:28:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648534 |
| Run time | 1 hours 33 min 37 sec |
| CPU time | 1 hours 33 min 8 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 | 989.75 MB |
| Peak swap size | 9.11 GB |
| Peak disk usage | 3.10 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>
15:54:24 (15740): wrapper (7.9.26016): starting
15:54:24 (15740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
15:54:25 (15740): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:54:25 (15740): 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
17:27:11 (15740): C:/Windows/system32/cmd.exe exited; CPU time 5588.078125
17:27:11 (15740): app exit status: 0x16
17:27:11 (15740): 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: 88412133 bytes.
Dumping objects ->
{3835244} normal block at 0x000001B0416F0B50, 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 0x000001B0416F0F40, 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 0x000001B0416F1250, 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 0x000001B03F985370, 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 0x000001B03F985610, 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 0x000001B0417689E0, 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 0x000001B04177ED40, 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 0x000001B03F97DE20, 8 bytes long.
Data: < â?° > 00 00 E2 3F B0 01 00 00
{3834547} normal block at 0x000001B04177EEA0, 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 0x000001B03F97DDD0, 8 bytes long.
Data: < Ú–?° > 90 DA 96 3F B0 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B03F970F20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B03F9727C0, 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 0x000001B03F985E30, 16 bytes long.
Data: <Èk ?° > C8 6B 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B03F9858E0, 16 bytes long.
Data: < k ?° > A0 6B 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B03F980F80, 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 0x000001B03F9863D0, 16 bytes long.
Data: <xk ?° > 78 6B 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B03F985BB0, 16 bytes long.
Data: <Pk ?° > 50 6B 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B03F985A70, 16 bytes long.
Data: <(k ?° > 28 6B 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B03F9866A0, 16 bytes long.
Data: < k ?° > 00 6B 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B03F9854C0, 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 0x000001B03F9859D0, 16 bytes long.
Data: <hý–?° > 68 FD 96 3F B0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B03F981100, 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 0x000001B03F986380, 16 bytes long.
Data: <@ý–?° > 40 FD 96 3F B0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B03F985ED0, 16 bytes long.
Data: < ý–?° > 18 FD 96 3F B0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B03F986330, 16 bytes long.
Data: <ðü–?° > F0 FC 96 3F B0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B03F985E80, 16 bytes long.
Data: <Èü–?° > C8 FC 96 3F B0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B03F985930, 16 bytes long.
Data: < ü–?° > A0 FC 96 3F B0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B03F985B60, 16 bytes long.
Data: <xü–?° > 78 FC 96 3F B0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B03F981520, 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 0x000001B03F9861A0, 16 bytes long.
Data: <Pü–?° > 50 FC 96 3F B0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B03F96FC50, 320 bytes long.
Data: < a ?° ?° > A0 61 98 3F B0 01 00 00 20 15 98 3F B0 01 00 00
{277} normal block at 0x000001B03F9862E0, 16 bytes long.
Data: <àj ?° > E0 6A 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B03F985B10, 16 bytes long.
Data: <¸j ?° > B8 6A 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B03F981940, 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 0x000001B03F986100, 16 bytes long.
Data: < j ?° > 90 6A 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B03F9818E0, 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 0x000001B03F985C50, 16 bytes long.
Data: <Øi ?° > D8 69 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B03F986510, 16 bytes long.
Data: <°i ?° > B0 69 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B03F9864C0, 16 bytes long.
Data: < i ?° > 88 69 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B03F986150, 16 bytes long.
Data: <`i ?° > 60 69 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B03F986790, 16 bytes long.
Data: <8i ?° > 38 69 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B03F986600, 16 bytes long.
Data: < i ?° > 10 69 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B03F986010, 16 bytes long.
Data: <ðV ?° > F0 56 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B03F9856F0, 40 bytes long.
Data: < ` ?° à‰vA° > 10 60 98 3F B0 01 00 00 E0 89 76 41 B0 01 00 00
{263} normal block at 0x000001B03F986830, 16 bytes long.
Data: <ðh ?° > F0 68 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B03F986290, 16 bytes long.
Data: <Èh ?° > C8 68 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B03F981580, 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 0x000001B03F986240, 16 bytes long.
Data: < h ?° > A0 68 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B03F9868A0, 992 bytes long.
Data: <@b ?° ?° > 40 62 98 3F B0 01 00 00 80 15 98 3F B0 01 00 00
{95} normal block at 0x000001B03F9810A0, 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 0x000001B03F97D1A0, 16 bytes long.
Data: <`W ?° > 60 57 98 3F B0 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B03F985760, 40 bytes long.
Data: < Ñ—?°   ?° > A0 D1 97 3F B0 01 00 00 A0 10 98 3F B0 01 00 00
{72} normal block at 0x000001B03F97E0A0, 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 0x000001B03F97D600, 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 0x000001B03F97DAB0, 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 0x000001B03F97D470, 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 0x000001B03F97D240, 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 0x000001B03F97DEC0, 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 0x000001B03F97DA60, 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 0x000001B03F97D290, 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 0x000001B03F97D830, 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 0x000001B03F97DBA0, 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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