Task 38645130
| Name | shp2_A20_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9224_6 |
| Workunit | 31589701 |
| Created | 13 May 2026, 1:44:44 UTC |
| Sent | 13 May 2026, 1:44:49 UTC |
| Report deadline | 18 May 2026, 1:44:49 UTC |
| Received | 13 May 2026, 1:53:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652604 |
| Run time | 4 min 38 sec |
| CPU time | 3 min 7 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 | 842.49 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 3.45 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>
03:49:44 (9800): wrapper (7.9.26016): starting
03:49:44 (9800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
03:49:47 (9800): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:49:47 (9800): 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\19\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\19\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 "E:\boinc\slots\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\boinc\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\boinc\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\boinc\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\boinc\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\boinc\slots\19\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
03:53:00 (9800): C:/Windows/system32/cmd.exe exited; CPU time 187.093750
03:53:00 (9800): app exit status: 0x16
03:53:00 (9800): 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: 2928917 bytes.
Dumping objects ->
{3835244} normal block at 0x000001DAA5834B10, 48 bytes long.
Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835233} normal block at 0x000001DAA57E4200, 32 bytes long.
Data: <HOME=E:\boinc\sl> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835222} normal block at 0x000001DAA57E45C0, 32 bytes long.
Data: <TMP=E:\boinc\slo> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C 6F
{3835211} normal block at 0x000001DAA57E3E40, 32 bytes long.
Data: <TEMP=E:\boinc\sl> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835200} normal block at 0x000001DAA57E3960, 32 bytes long.
Data: <TMPDIR=E:\boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 5C
{3835169} normal block at 0x000001DAA3A0A200, 48 bytes long.
Data: <PATH=E:\boinc\sl> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835158} normal block at 0x000001DAA57ACB00, 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) : {3835155} normal block at 0x000001DAA3A05BE0, 8 bytes long.
Data: < £Ú > 00 00 98 A3 DA 01 00 00
{3834543} normal block at 0x000001DAA57AC790, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000001DAA3A05AA0, 8 bytes long.
Data: < Vƒ¥Ú > 00 56 83 A5 DA 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001DAA3A108C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DAA39FAD20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001DAA3A11DB0, 16 bytes long.
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{285} normal block at 0x000001DAA3A12530, 16 bytes long.
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{284} normal block at 0x000001DAA3A0B030, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000001DAA3A11810, 16 bytes long.
Data: <h)¡£Ú > 68 29 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DAA3A11B80, 16 bytes long.
Data: <@)¡£Ú > 40 29 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DAA3A119F0, 16 bytes long.
Data: < )¡£Ú > 18 29 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DAA3A12490, 16 bytes long.
Data: <ð(¡£Ú > F0 28 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DAA3A0A040, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001DAA3A11CC0, 16 bytes long.
Data: < ZŸ£Ú > 08 5A 9F A3 DA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DAA3A0BE70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001DAA3A12030, 16 bytes long.
Data: <àYŸ£Ú > E0 59 9F A3 DA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DAA3A119A0, 16 bytes long.
Data: <¸YŸ£Ú > B8 59 9F A3 DA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DAA3A11D10, 16 bytes long.
Data: < YŸ£Ú > 90 59 9F A3 DA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DAA3A11B30, 16 bytes long.
Data: <hYŸ£Ú > 68 59 9F A3 DA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DAA3A11860, 16 bytes long.
Data: <@YŸ£Ú > 40 59 9F A3 DA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DAA3A123A0, 16 bytes long.
Data: < YŸ£Ú > 18 59 9F A3 DA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DAA3A0B5D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001DAA3A12620, 16 bytes long.
Data: <ðXŸ£Ú > F0 58 9F A3 DA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DAA39F58F0, 320 bytes long.
Data: < &¡£Ú е £Ú > 20 26 A1 A3 DA 01 00 00 D0 B5 A0 A3 DA 01 00 00
{266} normal block at 0x000001DAA3A11C20, 16 bytes long.
Data: <Ð(¡£Ú > D0 28 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DAA3A11BD0, 16 bytes long.
Data: <¨(¡£Ú > A8 28 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DAA3A0B930, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001DAA3A12580, 16 bytes long.
Data: < (¡£Ú > 80 28 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DAA3A0BD50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001DAA3A12170, 16 bytes long.
Data: <È'¡£Ú > C8 27 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DAA3A11A40, 16 bytes long.
Data: < '¡£Ú > A0 27 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DAA3A11AE0, 16 bytes long.
Data: <x'¡£Ú > 78 27 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DAA3A12440, 16 bytes long.
Data: <P'¡£Ú > 50 27 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DAA3A117C0, 16 bytes long.
Data: <('¡£Ú > 28 27 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DAA3A11C70, 16 bytes long.
Data: < '¡£Ú > 00 27 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001DAA3A125D0, 16 bytes long.
Data: <П £Ú > D0 9F A0 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001DAA3A09FD0, 40 bytes long.
Data: <Ð%¡£Ú ¢ £Ú > D0 25 A1 A3 DA 01 00 00 00 A2 A0 A3 DA 01 00 00
{252} normal block at 0x000001DAA3A11F40, 16 bytes long.
Data: <à&¡£Ú > E0 26 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001DAA3A123F0, 16 bytes long.
Data: <¸&¡£Ú > B8 26 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001DAA3A0B810, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001DAA3A12120, 16 bytes long.
Data: < &¡£Ú > 90 26 A1 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001DAA3A12690, 992 bytes long.
Data: < !¡£Ú ¸ £Ú > 20 21 A1 A3 DA 01 00 00 10 B8 A0 A3 DA 01 00 00
{84} normal block at 0x000001DAA3A0BCF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001DAA3A05780, 16 bytes long.
Data: < ¤ £Ú > A0 A4 A0 A3 DA 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001DAA3A0A4A0, 40 bytes long.
Data: < W £Ú ð¼ £Ú > 80 57 A0 A3 DA 01 00 00 F0 BC A0 A3 DA 01 00 00
{61} normal block at 0x000001DAA3A05E60, 16 bytes long.
Data: < êÍž÷ > 80 EA CD 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DAA3A05190, 16 bytes long.
Data: <@éÍž÷ > 40 E9 CD 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DAA3A05730, 16 bytes long.
Data: <øWÊž÷ > F8 57 CA 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001DAA3A05690, 16 bytes long.
Data: <ØWÊž÷ > D8 57 CA 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001DAA3A05FA0, 16 bytes long.
Data: <P Êž÷ > 50 04 CA 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001DAA3A054B0, 16 bytes long.
Data: <0 Êž÷ > 30 04 CA 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001DAA3A05A50, 16 bytes long.
Data: <à Êž÷ > E0 02 CA 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001DAA3A05DC0, 16 bytes long.
Data: < Êž÷ > 10 04 CA 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001DAA3A05960, 16 bytes long.
Data: <p Êž÷ > 70 04 CA 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001DAA3A05B40, 16 bytes long.
Data: < ÀÈž÷ > 18 C0 C8 9E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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