Task 38645164
| Name | shp2_A01_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5374_7 |
| Workunit | 31589591 |
| Created | 13 May 2026, 16:40:40 UTC |
| Sent | 13 May 2026, 16:40:42 UTC |
| Report deadline | 18 May 2026, 16:40:42 UTC |
| Received | 13 May 2026, 19:02:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652604 |
| Run time | 29 min 24 sec |
| CPU time | 29 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,038.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 756.41 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 2.82 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>
18:44:26 (16216): wrapper (7.9.26016): starting
18:44:26 (16216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
18:44:28 (16216): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:44:28 (16216): 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\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 'E:\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) : {3835159} normal block at 0x0000020BCD615DF0, 8 bytes long.
Data: < > 00 00 FA CE 0B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000020BCF234AA0, 1080 bytes long.
Data: <P p > 50 05 00 00 CD CD CD CD 70 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000020BCD620930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:24:50 (15816): wrapper (7.9.26016): starting
19:24:50 (15816): 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 E:\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) : {1512} normal block at 0x0000029FC3271CE0, 8 bytes long.
Data: < > 00 00 1E C3 9F 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000029FC3272E10, 1080 bytes long.
Data: < = H > EC 3D 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
19:32:30 (7096): wrapper (7.9.26016): starting
19:32:30 (7096): 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 E:\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) : {1512} normal block at 0x00000115FAC52370, 8 bytes long.
Data: < > 00 00 BE FA 15 01 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x00000115FAC52C60, 1080 bytes long.
Data: < A H > 08 41 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
20:17:31 (2860): wrapper (7.9.26016): starting
20:17:31 (2860): 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 E:\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) : {1512} normal block at 0x000001F3D3114200, 8 bytes long.
Data: < > 00 00 C2 D4 F3 01 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001F3D3114AA0, 1080 bytes long.
Data: < P > F4 20 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
20:34:13 (13368): wrapper (7.9.26016): starting
20:34:13 (13368): 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 E:\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 "E:\boinc\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\boinc\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\boinc\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\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
21:02:26 (13368): C:/Windows/system32/cmd.exe exited; CPU time 1764.609375
21:02:26 (13368): app exit status: 0x16
21:02:26 (13368): 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: 22284988 bytes.
Dumping objects ->
{1601} normal block at 0x000001E50368C0D0, 48 bytes long.
Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C
{1590} normal block at 0x000001E50368D4A0, 32 bytes long.
Data: <HOME=E:\boinc\sl> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C
{1579} normal block at 0x000001E50368D140, 32 bytes long.
Data: <TMP=E:\boinc\slo> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 6F
{1568} normal block at 0x000001E50368D3E0, 32 bytes long.
Data: <TEMP=E:\boinc\sl> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C
{1557} normal block at 0x000001E50368D440, 32 bytes long.
Data: <TMPDIR=E:\boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 5C
{1526} normal block at 0x000001E50368BC00, 48 bytes long.
Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C
{1515} normal block at 0x000001E50368CCB0, 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) : {1512} normal block at 0x000001E503693FF0, 8 bytes long.
Data: < > 00 00 1A 05 E5 01 00 00
{900} normal block at 0x000001E50367D5B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{298} normal block at 0x000001E503693C80, 8 bytes long.
Data: < Ei > 20 45 69 03 E5 01 00 00
{289} normal block at 0x000001E503675B30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001E503693F50, 16 bytes long.
Data: <(Di > 28 44 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E503693F00, 16 bytes long.
Data: < Di > 00 44 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E50368D7A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001E5036939B0, 16 bytes long.
Data: < Ci > D8 43 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E503693EB0, 16 bytes long.
Data: < Ci > B0 43 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E5036938C0, 16 bytes long.
Data: < Ci > 88 43 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E503693E60, 16 bytes long.
Data: <`Ci > 60 43 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E50368BF10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001E503693DC0, 16 bytes long.
Data: < Zg > C8 5A 67 03 E5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E50368CEA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001E503693690, 16 bytes long.
Data: < Zg > A0 5A 67 03 E5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E5036935A0, 16 bytes long.
Data: <xZg > 78 5A 67 03 E5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E5036937D0, 16 bytes long.
Data: <PZg > 50 5A 67 03 E5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E503693D70, 16 bytes long.
Data: <(Zg > 28 5A 67 03 E5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E503693280, 16 bytes long.
Data: < Zg > 00 5A 67 03 E5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E503693D20, 16 bytes long.
Data: < Yg > D8 59 67 03 E5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E50368D9E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001E503693E10, 16 bytes long.
Data: < Yg > B0 59 67 03 E5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E5036759B0, 320 bytes long.
Data: < >i h > 10 3E 69 03 E5 01 00 00 E0 D9 68 03 E5 01 00 00
{268} normal block at 0x000001E503693CD0, 16 bytes long.
Data: <@Ci > 40 43 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E503693BE0, 16 bytes long.
Data: < Ci > 18 43 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E50368DCE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001E503693B90, 16 bytes long.
Data: < Bi > F0 42 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E50368D620, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001E503693550, 16 bytes long.
Data: <8Bi > 38 42 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E503693190, 16 bytes long.
Data: < Bi > 10 42 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E503693C30, 16 bytes long.
Data: < Ai > E8 41 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E503693AA0, 16 bytes long.
Data: < Ai > C0 41 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E503693AF0, 16 bytes long.
Data: < Ai > 98 41 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E503694040, 16 bytes long.
Data: <pAi > 70 41 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E503693140, 16 bytes long.
Data: < h > 90 BB 68 03 E5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E50368BB90, 40 bytes long.
Data: <@1i h > 40 31 69 03 E5 01 00 00 00 BC 68 03 E5 01 00 00
{254} normal block at 0x000001E503693FA0, 16 bytes long.
Data: <PAi > 50 41 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E503693B40, 16 bytes long.
Data: <(Ai > 28 41 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E50368D800, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001E503693A50, 16 bytes long.
Data: < Ai > 00 41 69 03 E5 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001E503694100, 992 bytes long.
Data: <P:i h > 50 3A 69 03 E5 01 00 00 00 D8 68 03 E5 01 00 00
{86} normal block at 0x000001E50368D6E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001E503687550, 16 bytes long.
Data: < h > A0 BE 68 03 E5 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001E50368BEA0, 40 bytes long.
Data: <Puh h > 50 75 68 03 E5 01 00 00 E0 D6 68 03 E5 01 00 00
{63} normal block at 0x000001E503687C80, 16 bytes long.
Data: < > 80 EA 8F F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E503687000, 16 bytes long.
Data: <@ > 40 E9 8F F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E503687C30, 16 bytes long.
Data: < W > F8 57 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E503687DC0, 16 bytes long.
Data: < W > D8 57 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E503687AA0, 16 bytes long.
Data: <P > 50 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E5036878C0, 16 bytes long.
Data: <0 > 30 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E503687B90, 16 bytes long.
Data: < > E0 02 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E503687870, 16 bytes long.
Data: < > 10 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E503686F10, 16 bytes long.
Data: <p > 70 04 8C F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001E503687A50, 16 bytes long.
Data: < > 18 C0 8A F8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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