Task 38644245
| Name | shp2_A22_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3297_5 |
| Workunit | 31589743 |
| Created | 8 May 2026, 9:16:28 UTC |
| Sent | 8 May 2026, 9:16:29 UTC |
| Report deadline | 13 May 2026, 9:16:29 UTC |
| Received | 8 May 2026, 12:56:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 636680 |
| Run time | 3 hours 37 min 31 sec |
| CPU time | 3 hours 34 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,972.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 842.50 MB |
| Peak swap size | 8.45 GB |
| Peak disk usage | 3.11 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>
11:17:38 (28544): wrapper (7.9.26016): starting
11:17:38 (28544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
11:17:39 (28544): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:17:39 (28544): 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 'F:\Boinc\slots\37\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 'F:\Boinc\slots\37\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 "F:\Boinc\slots\37\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "F:\Boinc\slots\37\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "F:\Boinc\slots\37\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "F:\Boinc\slots\37\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "F:\Boinc\slots\37\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\Boinc\slots\37\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\Boinc\slots\37\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\Boinc\slots\37\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\Boinc\slots\37\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
14:55:05 (28544): C:/Windows/system32/cmd.exe exited; CPU time 12887.843750
14:55:05 (28544): app exit status: 0x16
14:55:05 (28544): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 270152547 bytes.
Dumping objects ->
{3835289} normal block at 0x000001BFFAA21280, 48 bytes long.
Data: <PATH=F:\Boinc\sl> 50 41 54 48 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835278} normal block at 0x000001BFFAAB95C0, 32 bytes long.
Data: <HOME=F:\Boinc\sl> 48 4F 4D 45 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835267} normal block at 0x000001BFFAAB8C60, 32 bytes long.
Data: <TMP=F:\Boinc\slo> 54 4D 50 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{3835256} normal block at 0x000001BFFAAB94A0, 32 bytes long.
Data: <TEMP=F:\Boinc\sl> 54 45 4D 50 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835245} normal block at 0x000001BFFAAB8F60, 32 bytes long.
Data: <TMPDIR=F:\Boinc\> 54 4D 50 44 49 52 3D 46 3A 5C 42 6F 69 6E 63 5C
{3835214} normal block at 0x000001BFFAA21360, 48 bytes long.
Data: <PATH=F:\Boinc\sl> 50 41 54 48 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835203} normal block at 0x000001BFF8C37050, 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) : {3835200} normal block at 0x000001BFF8C2E2E0, 8 bytes long.
Data: < ù¿ > 00 00 1B F9 BF 01 00 00
{3834574} normal block at 0x000001BFF8C377E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000001BFF8C2DF20, 8 bytes long.
Data: <ðlÐø¿ > F0 6C D0 F8 BF 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001BFF8C2C7F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001BFF8C23830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001BFF8C3B040, 16 bytes long.
Data: <¸ºÃø¿ > B8 BA C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BFF8C3B4A0, 16 bytes long.
Data: < ºÃø¿ > 90 BA C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001BFF8C33030, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001BFF8C3AEB0, 16 bytes long.
Data: <hºÃø¿ > 68 BA C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BFF8C3AC80, 16 bytes long.
Data: <@ºÃø¿ > 40 BA C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BFF8C3AB90, 16 bytes long.
Data: < ºÃø¿ > 18 BA C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BFF8C3B450, 16 bytes long.
Data: <ð¹Ãø¿ > F0 B9 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BFF8C35620, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001BFF8C3A910, 16 bytes long.
Data: <è3Âø¿ > E8 33 C2 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BFF8C33210, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001BFF8C3A870, 16 bytes long.
Data: <À3Âø¿ > C0 33 C2 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BFF8C3AB40, 16 bytes long.
Data: < 3Âø¿ > 98 33 C2 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BFF8C3AD20, 16 bytes long.
Data: <p3Âø¿ > 70 33 C2 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BFF8C3AC30, 16 bytes long.
Data: <H3Âø¿ > 48 33 C2 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BFF8C3B540, 16 bytes long.
Data: < 3Âø¿ > 20 33 C2 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BFF8C3ABE0, 16 bytes long.
Data: <ø2Âø¿ > F8 32 C2 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BFF8C33570, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001BFF8C3AFF0, 16 bytes long.
Data: <Ð2Âø¿ > D0 32 C2 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BFF8C232D0, 320 bytes long.
Data: <ð¯Ãø¿ p5Ãø¿ > F0 AF C3 F8 BF 01 00 00 70 35 C3 F8 BF 01 00 00
{279} normal block at 0x000001BFF8C3AA00, 16 bytes long.
Data: <йÃø¿ > D0 B9 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BFF8C3B400, 16 bytes long.
Data: <¨¹Ãø¿ > A8 B9 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BFF8C337B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001BFF8C3B2C0, 16 bytes long.
Data: < ¹Ãø¿ > 80 B9 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BFF8C339F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001BFF8C3B270, 16 bytes long.
Data: <ȸÃø¿ > C8 B8 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BFF8C3B3B0, 16 bytes long.
Data: < ¸Ãø¿ > A0 B8 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BFF8C3A9B0, 16 bytes long.
Data: <x¸Ãø¿ > 78 B8 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BFF8C3AAF0, 16 bytes long.
Data: <P¸Ãø¿ > 50 B8 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BFF8C3AAA0, 16 bytes long.
Data: <(¸Ãø¿ > 28 B8 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BFF8C3B360, 16 bytes long.
Data: < ¸Ãø¿ > 00 B8 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BFF8C3A960, 16 bytes long.
Data: <°UÃø¿ > B0 55 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BFF8C355B0, 40 bytes long.
Data: <`©Ãø¿ ` ¢ú¿ > 60 A9 C3 F8 BF 01 00 00 60 13 A2 FA BF 01 00 00
{265} normal block at 0x000001BFF8C3A7D0, 16 bytes long.
Data: <à·Ãø¿ > E0 B7 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BFF8C3B310, 16 bytes long.
Data: <¸·Ãø¿ > B8 B7 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BFF8C33510, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001BFF8C3B1D0, 16 bytes long.
Data: < ·Ãø¿ > 90 B7 C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BFF8C3B790, 992 bytes long.
Data: <бÃø¿ 5Ãø¿ > D0 B1 C3 F8 BF 01 00 00 10 35 C3 F8 BF 01 00 00
{97} normal block at 0x000001BFF8C33090, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001BFF8C2DCF0, 16 bytes long.
Data: < ZÃø¿ > 80 5A C3 F8 BF 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001BFF8C35A80, 40 bytes long.
Data: <ðÜÂø¿ 0Ãø¿ > F0 DC C2 F8 BF 01 00 00 90 30 C3 F8 BF 01 00 00
{74} normal block at 0x000001BFF8C2DB10, 16 bytes long.
Data: < ꤕö > 80 EA A4 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001BFF8C2D9D0, 16 bytes long.
Data: <@餕ö > 40 E9 A4 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001BFF8C2DA70, 16 bytes long.
Data: <øW¡•ö > F8 57 A1 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BFF8C2DC50, 16 bytes long.
Data: <ØW¡•ö > D8 57 A1 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BFF8C2E740, 16 bytes long.
Data: <P ¡•ö > 50 04 A1 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BFF8C2E560, 16 bytes long.
Data: <0 ¡•ö > 30 04 A1 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BFF8C2E920, 16 bytes long.
Data: <à ¡•ö > E0 02 A1 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BFF8C2DA20, 16 bytes long.
Data: < ¡•ö > 10 04 A1 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BFF8C2E330, 16 bytes long.
Data: <p ¡•ö > 70 04 A1 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BFF8C2DD90, 16 bytes long.
Data: < ÀŸ•ö > 18 C0 9F 95 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra