Task 38645147
| Name | shp2_A12_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7838_8 |
| Workunit | 31589649 |
| Created | 13 May 2026, 10:03:03 UTC |
| Sent | 13 May 2026, 10:03:04 UTC |
| Report deadline | 18 May 2026, 10:03:04 UTC |
| Received | 13 May 2026, 14:22:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652604 |
| Run time | 1 hours 41 min 59 sec |
| CPU time | 1 hours 41 min 59 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 | 811.93 MB |
| Peak swap size | 13.16 GB |
| Peak disk usage | 3.10 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>
12:14:23 (6468): wrapper (7.9.26016): starting
12:14:23 (6468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
12:14:26 (6468): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:14:26 (6468): 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\18\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\18\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) : {3835155} normal block at 0x00000186ED595C30, 8 bytes long.
Data: < Q > 00 00 51 ED 86 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x00000186EF274720, 1080 bytes long.
Data: <| | > 7C 0B 00 00 CD CD CD CD 7C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000186ED5A0890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:27:29 (12696): wrapper (7.9.26016): starting
14:27:29 (12696): 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\18\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 0x00000215B31532E0, 8 bytes long.
Data: < > 00 00 10 B3 15 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x00000215B3154260, 1080 bytes long.
Data: < @ 4 > E4 40 00 00 CD CD CD CD 34 01 00 00 00 00 00 00
Object dump complete.
14:43:08 (11648): wrapper (7.9.26016): starting
14:43:08 (11648): 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\18\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\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\boinc\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\boinc\slots\18\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\boinc\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\boinc\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\18\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
16:22:11 (11648): C:/Windows/system32/cmd.exe exited; CPU time 6119.203125
16:22:11 (11648): app exit status: 0x16
16:22:11 (11648): 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: 84852327 bytes.
Dumping objects ->
{1601} normal block at 0x0000023AA39DB3F0, 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 0x0000023AA39DCE50, 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 0x0000023AA39DCA90, 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 0x0000023AA39DC7F0, 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 0x0000023AA39DCD90, 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 0x0000023AA39DB070, 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 0x0000023AA39C5B30, 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 0x0000023AA39E4960, 8 bytes long.
Data: < : > 00 00 98 A3 3A 02 00 00
{900} normal block at 0x0000023AA39CA920, 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 0x0000023AA39E4910, 8 bytes long.
Data: < W : > 00 57 9E A3 3A 02 00 00
{289} normal block at 0x0000023AA39CD990, 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 0x0000023AA39E4A00, 16 bytes long.
Data: < V : > 08 56 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023AA39E4820, 16 bytes long.
Data: < U : > E0 55 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023AA39DCA30, 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 0x0000023AA39E48C0, 16 bytes long.
Data: < U : > B8 55 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023AA39E5040, 16 bytes long.
Data: < U : > 90 55 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023AA39E46E0, 16 bytes long.
Data: <hU : > 68 55 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023AA39E47D0, 16 bytes long.
Data: <@U : > 40 55 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023AA39DB380, 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 0x0000023AA39E4D70, 16 bytes long.
Data: < Z : > C8 5A 9C A3 3A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023AA39DC1F0, 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 0x0000023AA39E4870, 16 bytes long.
Data: < Z : > A0 5A 9C A3 3A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023AA39E4640, 16 bytes long.
Data: <xZ : > 78 5A 9C A3 3A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023AA39E45F0, 16 bytes long.
Data: <PZ : > 50 5A 9C A3 3A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023AA39E4CD0, 16 bytes long.
Data: <(Z : > 28 5A 9C A3 3A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023AA39E45A0, 16 bytes long.
Data: < Z : > 00 5A 9C A3 3A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023AA39E4BE0, 16 bytes long.
Data: < Y : > D8 59 9C A3 3A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023AA39DC9D0, 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 0x0000023AA39E4AA0, 16 bytes long.
Data: < Y : > B0 59 9C A3 3A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023AA39C59B0, 320 bytes long.
Data: < J : : > A0 4A 9E A3 3A 02 00 00 D0 C9 9D A3 3A 02 00 00
{268} normal block at 0x0000023AA39E43C0, 16 bytes long.
Data: < U : > 20 55 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023AA39E4B90, 16 bytes long.
Data: < T : > F8 54 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023AA39DC6D0, 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 0x0000023AA39E51D0, 16 bytes long.
Data: < T : > D0 54 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023AA39DC4F0, 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 0x0000023AA39E4780, 16 bytes long.
Data: < T : > 18 54 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023AA39E5180, 16 bytes long.
Data: < S : > F0 53 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023AA39E4550, 16 bytes long.
Data: < S : > C8 53 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023AA39E4730, 16 bytes long.
Data: < S : > A0 53 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023AA39E4690, 16 bytes long.
Data: <xS : > 78 53 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023AA39E4A50, 16 bytes long.
Data: <PS : > 50 53 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023AA39E4410, 16 bytes long.
Data: <0 : > 30 B2 9D A3 3A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023AA39DB230, 40 bytes long.
Data: < D : p : > 10 44 9E A3 3A 02 00 00 70 B0 9D A3 3A 02 00 00
{254} normal block at 0x0000023AA39E4FF0, 16 bytes long.
Data: <0S : > 30 53 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023AA39E49B0, 16 bytes long.
Data: < S : > 08 53 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000023AA39DCDF0, 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 0x0000023AA39E4AF0, 16 bytes long.
Data: < R : > E0 52 9E A3 3A 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000023AA39E52E0, 992 bytes long.
Data: < J : : > F0 4A 9E A3 3A 02 00 00 F0 CD 9D A3 3A 02 00 00
{86} normal block at 0x0000023AA39DC790, 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 0x0000023AA39D68A0, 16 bytes long.
Data: < : > 10 B3 9D A3 3A 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000023AA39DB310, 40 bytes long.
Data: < h : : > A0 68 9D A3 3A 02 00 00 90 C7 9D A3 3A 02 00 00
{63} normal block at 0x0000023AA39D6620, 16 bytes long.
Data: < } > 80 EA 7D 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023AA39D6710, 16 bytes long.
Data: <@ } > 40 E9 7D 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023AA39D6260, 16 bytes long.
Data: < Wz > F8 57 7A 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023AA39D6440, 16 bytes long.
Data: < Wz > D8 57 7A 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023AA39D6AD0, 16 bytes long.
Data: <P z > 50 04 7A 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023AA39D63F0, 16 bytes long.
Data: <0 z > 30 04 7A 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023AA39D67B0, 16 bytes long.
Data: < z > E0 02 7A 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023AA39D6CB0, 16 bytes long.
Data: < z > 10 04 7A 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000023AA39D6850, 16 bytes long.
Data: <p z > 70 04 7A 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000023AA39D6760, 16 bytes long.
Data: < x > 18 C0 78 8B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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