Task 38619249
| Name | p38_2_A27_A26_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND8025_0 |
| Workunit | 31570633 |
| Created | 18 Apr 2026, 20:07:39 UTC |
| Sent | 18 Apr 2026, 20:07:43 UTC |
| Report deadline | 23 Apr 2026, 20:07:43 UTC |
| Received | 18 Apr 2026, 21:33:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639736 |
| Run time | 11 min 5 sec |
| CPU time | 10 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 41,021.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 667.01 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.05 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>
22:13:55 (43560): wrapper (7.9.26016): starting
22:13:55 (43560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
22:13:56 (43560): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:13:56 (43560): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835453} normal block at 0x000002035A1BADF0, 8 bytes long.
Data: < Z > 00 00 17 5A 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000002035BEF6AB0, 1080 bytes long.
Data: <D > 44 91 00 00 CD CD CD CD D4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002035A1B1260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:49:12 (44800): wrapper (7.9.26016): starting
22:49:12 (44800): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1794} normal block at 0x000002968C835DD0, 8 bytes long.
Data: < > 00 00 C6 8C 96 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000002968C836B70, 1080 bytes long.
Data: < - > 08 2D 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
23:12:54 (47072): wrapper (7.9.26016): starting
23:12:54 (47072): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1794} normal block at 0x0000016F90D157A0, 8 bytes long.
Data: < o > 00 00 0D 91 6F 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000016F90D16B80, 1080 bytes long.
Data: < > CC 8C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
23:21:59 (44436): wrapper (7.9.26016): starting
23:21:59 (44436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
23:32:14 (44436): C:/Windows/system32/cmd.exe exited; CPU time 614.093750
23:32:14 (44436): app exit status: 0x16
23:32:14 (44436): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 12530350 bytes.
Dumping objects ->
{1882} normal block at 0x0000026A52ED4DB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1871} normal block at 0x0000026A52ED4FE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1860} normal block at 0x0000026A52ED4F00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1849} normal block at 0x0000026A52ED5280, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1838} normal block at 0x0000026A52ED5210, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1807} normal block at 0x0000026A52EC0A70, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1794} normal block at 0x0000026A52ED65A0, 8 bytes long.
Data: < Sj > 00 00 1D 53 6A 02 00 00
{310} normal block at 0x0000026A52ED64B0, 8 bytes long.
Data: <pk Rj > 70 6B ED 52 6A 02 00 00
{301} normal block at 0x0000026A52EC1E20, 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 0x0000026A52ED6230, 16 bytes long.
Data: <xj Rj > 78 6A ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000026A52ED5E20, 16 bytes long.
Data: <Pj Rj > 50 6A ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026A52ECF6B0, 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 0x0000026A52ED5A10, 16 bytes long.
Data: <(j Rj > 28 6A ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026A52ED5C90, 16 bytes long.
Data: < j Rj > 00 6A ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026A52ED5920, 16 bytes long.
Data: < i Rj > D8 69 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026A52ED5BA0, 16 bytes long.
Data: < i Rj > B0 69 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026A52ED50C0, 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 0x0000026A52ED57E0, 16 bytes long.
Data: < Rj > 08 0A EC 52 6A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026A52ED04F0, 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 0x0000026A52ED6500, 16 bytes long.
Data: < Rj > E0 09 EC 52 6A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026A52ED5790, 16 bytes long.
Data: < Rj > B8 09 EC 52 6A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026A52ED66E0, 16 bytes long.
Data: < Rj > 90 09 EC 52 6A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026A52ED60F0, 16 bytes long.
Data: <h Rj > 68 09 EC 52 6A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026A52ED59C0, 16 bytes long.
Data: <@ Rj > 40 09 EC 52 6A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026A52ED6320, 16 bytes long.
Data: < Rj > 18 09 EC 52 6A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026A52ECFEF0, 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 0x0000026A52ED5A60, 16 bytes long.
Data: < Rj > F0 08 EC 52 6A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026A52EC08F0, 320 bytes long.
Data: <`Z Rj Rj > 60 5A ED 52 6A 02 00 00 F0 FE EC 52 6A 02 00 00
{280} normal block at 0x0000026A52ED6410, 16 bytes long.
Data: < i Rj > 90 69 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026A52ED6460, 16 bytes long.
Data: <hi Rj > 68 69 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026A52ECFA70, 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 0x0000026A52ED5F10, 16 bytes long.
Data: <@i Rj > 40 69 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026A52ECF770, 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 0x0000026A52ED5DD0, 16 bytes long.
Data: < h Rj > 88 68 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026A52ED65F0, 16 bytes long.
Data: <`h Rj > 60 68 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026A52ED60A0, 16 bytes long.
Data: <8h Rj > 38 68 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026A52ED5C40, 16 bytes long.
Data: < h Rj > 10 68 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026A52ED6000, 16 bytes long.
Data: < g Rj > E8 67 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026A52ED6050, 16 bytes long.
Data: < g Rj > C0 67 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026A52ED6190, 16 bytes long.
Data: < Q Rj > A0 51 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026A52ED51A0, 40 bytes long.
Data: < a Rj p Rj > 90 61 ED 52 6A 02 00 00 70 0A EC 52 6A 02 00 00
{266} normal block at 0x0000026A52ED5830, 16 bytes long.
Data: < g Rj > A0 67 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026A52ED5D80, 16 bytes long.
Data: <xg Rj > 78 67 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026A52ED0310, 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 0x0000026A52ED5FB0, 16 bytes long.
Data: <Pg Rj > 50 67 ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026A52ED6750, 992 bytes long.
Data: < _ Rj Rj > B0 5F ED 52 6A 02 00 00 10 03 ED 52 6A 02 00 00
{98} normal block at 0x0000026A52ECFDD0, 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 0x0000026A52ECA770, 16 bytes long.
Data: <pO Rj > 70 4F ED 52 6A 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000026A52ED4F70, 40 bytes long.
Data: <p Rj Rj > 70 A7 EC 52 6A 02 00 00 D0 FD EC 52 6A 02 00 00
{75} normal block at 0x0000026A52ECB4E0, 16 bytes long.
Data: < {X > 80 EA 7B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000026A52ECB2B0, 16 bytes long.
Data: <@ {X > 40 E9 7B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026A52ECAC70, 16 bytes long.
Data: < WxX > F8 57 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026A52ECB490, 16 bytes long.
Data: < WxX > D8 57 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026A52ECB3A0, 16 bytes long.
Data: <P xX > 50 04 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026A52ECB440, 16 bytes long.
Data: <0 xX > 30 04 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026A52ECAE00, 16 bytes long.
Data: < xX > E0 02 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026A52ECB620, 16 bytes long.
Data: < xX > 10 04 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026A52ECB670, 16 bytes long.
Data: <p xX > 70 04 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026A52ECAB30, 16 bytes long.
Data: < vX > 18 C0 76 58 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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