Task 38598346
| Name | PTP1B_A12_A20_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND9371_4 |
| Workunit | 31553590 |
| Created | 8 Apr 2026, 9:28:39 UTC |
| Sent | 8 Apr 2026, 9:30:15 UTC |
| Report deadline | 13 Apr 2026, 9:30:15 UTC |
| Received | 10 Apr 2026, 18:26:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 590980 |
| Run time | 1 days 7 hours 27 min 52 sec |
| CPU time | 1 days 6 hours 1 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,948.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 648.73 MB |
| Peak swap size | 6.78 GB |
| Peak disk usage | 2.97 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>
12:09:27 (30320): wrapper (7.9.26016): starting
12:09:27 (30320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
run.bat
run.sh
12:09:28 (30320): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:09:28 (30320): 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\1\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\1\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.
00:00:57 (22948): wrapper (7.9.26016): starting
00:00:57 (22948): 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\1\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1722} normal block at 0x0000029DC56ABA10, 8 bytes long.
Data: < f > 00 00 66 C5 9D 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000029DC56ABEF0, 1080 bytes long.
Data: < Y > DC 59 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
16:47:23 (15172): wrapper (7.9.26016): starting
16:47:23 (15172): 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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
20:25:10 (15172): C:/Windows/system32/cmd.exe exited; CPU time 12869.500000
20:25:10 (15172): app exit status: 0x16
20:25:10 (15172): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 234009104 bytes.
Dumping objects ->
{1811} normal block at 0x00000238FAD74F80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1800} normal block at 0x00000238FAD751B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1789} normal block at 0x00000238FAD74C70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1778} normal block at 0x00000238FAD74C00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1767} normal block at 0x00000238FAD74D50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1736} normal block at 0x00000238FAD5B490, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1725} normal block at 0x00000238FAD5D650, 141 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) : {1722} normal block at 0x00000238FAD75C00, 8 bytes long.
Data: < # 8 > 00 00 23 FB 38 02 00 00
{1004} normal block at 0x00000238FAD5DFB0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x00000238FAD76060, 8 bytes long.
Data: < k 8 > 80 6B D7 FA 38 02 00 00
{299} normal block at 0x00000238FAD61F50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000238FAD766A0, 16 bytes long.
Data: < j 8 > 88 6A D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000238FAD76560, 16 bytes long.
Data: <`j 8 > 60 6A D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000238FAD715B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000238FAD76600, 16 bytes long.
Data: <8j 8 > 38 6A D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000238FAD75CA0, 16 bytes long.
Data: < j 8 > 10 6A D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000238FAD762E0, 16 bytes long.
Data: < i 8 > E8 69 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000238FAD75C50, 16 bytes long.
Data: < i 8 > C0 69 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000238FAD75140, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000238FAD75F20, 16 bytes long.
Data: <H 8 > 48 C9 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000238FAD714F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000238FAD76470, 16 bytes long.
Data: < 8 > 20 C9 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000238FAD75D40, 16 bytes long.
Data: < 8 > F8 C8 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000238FAD758E0, 16 bytes long.
Data: < 8 > D0 C8 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000238FAD75BB0, 16 bytes long.
Data: < 8 > A8 C8 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000238FAD757F0, 16 bytes long.
Data: < 8 > 80 C8 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000238FAD76330, 16 bytes long.
Data: <X 8 > 58 C8 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000238FAD71A30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000238FAD760B0, 16 bytes long.
Data: <0 8 > 30 C8 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000238FAD5C830, 320 bytes long.
Data: < ` 8 0 8 > B0 60 D7 FA 38 02 00 00 30 1A D7 FA 38 02 00 00
{278} normal block at 0x00000238FAD75B60, 16 bytes long.
Data: < i 8 > A0 69 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000238FAD75AC0, 16 bytes long.
Data: <xi 8 > 78 69 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000238FAD71430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000238FAD765B0, 16 bytes long.
Data: <Pi 8 > 50 69 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000238FAD71970, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000238FAD75A70, 16 bytes long.
Data: < h 8 > 98 68 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000238FAD76290, 16 bytes long.
Data: <ph 8 > 70 68 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000238FAD76010, 16 bytes long.
Data: <Hh 8 > 48 68 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000238FAD75FC0, 16 bytes long.
Data: < h 8 > 20 68 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000238FAD76650, 16 bytes long.
Data: < g 8 > F8 67 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000238FAD759D0, 16 bytes long.
Data: < g 8 > D0 67 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000238FAD76510, 16 bytes long.
Data: < P 8 > D0 50 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000238FAD750D0, 40 bytes long.
Data: < e 8 8 > 10 65 D7 FA 38 02 00 00 90 B4 D5 FA 38 02 00 00
{264} normal block at 0x00000238FAD75B10, 16 bytes long.
Data: < g 8 > B0 67 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000238FAD75A20, 16 bytes long.
Data: < g 8 > 88 67 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000238FAD71550, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000238FAD764C0, 16 bytes long.
Data: <`g 8 > 60 67 D7 FA 38 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000238FAD76760, 992 bytes long.
Data: < d 8 P 8 > C0 64 D7 FA 38 02 00 00 50 15 D7 FA 38 02 00 00
{96} normal block at 0x00000238FAD71310, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000238FAD6DA50, 16 bytes long.
Data: < 8 > 20 B4 D5 FA 38 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000238FAD5B420, 40 bytes long.
Data: <P 8 8 > 50 DA D6 FA 38 02 00 00 10 13 D7 FA 38 02 00 00
{73} normal block at 0x00000238FAD6DD20, 16 bytes long.
Data: < { > 80 EA C5 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000238FAD6D8C0, 16 bytes long.
Data: <@ { > 40 E9 C5 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000238FAD6D460, 16 bytes long.
Data: < W { > F8 57 C2 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000238FAD6D6E0, 16 bytes long.
Data: < W { > D8 57 C2 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000238FAD6D3C0, 16 bytes long.
Data: <P { > 50 04 C2 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000238FAD6DEB0, 16 bytes long.
Data: <0 { > 30 04 C2 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000238FAD6DCD0, 16 bytes long.
Data: < { > E0 02 C2 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000238FAD6DC30, 16 bytes long.
Data: < { > 10 04 C2 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000238FAD6D500, 16 bytes long.
Data: <p { > 70 04 C2 7B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000238FAD6D5F0, 16 bytes long.
Data: < { > 18 C0 C0 7B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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