Task 38609614
| Name | BACE_A32_A17_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND0479_0 |
| Workunit | 31562638 |
| Created | 15 Apr 2026, 1:16:09 UTC |
| Sent | 15 Apr 2026, 1:16:11 UTC |
| Report deadline | 20 Apr 2026, 1:16:11 UTC |
| Received | 15 Apr 2026, 13:49:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639498 |
| Run time | 3 hours 42 min 10 sec |
| CPU time | 3 hours 13 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,086.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 573.54 MB |
| Peak swap size | 2.12 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:08:10 (6344): wrapper (7.9.26016): starting
04:08:10 (6344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
04:08:13 (6344): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:08:13 (6344): 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\6\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\6\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 "C:\ProgramData\BOINC\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
07:47:53 (6344): C:/Windows/system32/cmd.exe exited; CPU time 11608.421875
07:47:53 (6344): app exit status: 0x16
07:47:53 (6344): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 139415115 bytes.
Dumping objects ->
{3835280} normal block at 0x000001A8AC620840, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000001A8AC620E60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001A8AC620DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835247} normal block at 0x000001A8AC620D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001A8AC621480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835205} normal block at 0x000001A8AC6FD810, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x000001A8AAC54CE0, 235 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) : {3835190} normal block at 0x000001A8AAC48C20, 8 bytes long.
Data: < c¬ > 00 00 63 AC A8 01 00 00
{3834573} normal block at 0x000001A8AAC545C0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001A8AAC48630, 8 bytes long.
Data: <0…i¬¨ > 30 85 69 AC A8 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001A8AAC51D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A8AAC52D90, 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 0x000001A8AAC535C0, 16 bytes long.
Data: < QŪ¨ > 88 51 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A8AAC53DE0, 16 bytes long.
Data: <`QŪ¨ > 60 51 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A8AAC4F3E0, 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 0x000001A8AAC538E0, 16 bytes long.
Data: <8QŪ¨ > 38 51 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A8AAC539D0, 16 bytes long.
Data: < QŪ¨ > 10 51 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A8AAC536B0, 16 bytes long.
Data: <èPŪ¨ > E8 50 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A8AAC53C00, 16 bytes long.
Data: <ÀPŪ¨ > C0 50 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A8AAC4E680, 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 0x000001A8AAC53480, 16 bytes long.
Data: <(-Ū¨ > 28 2D C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A8AAC4F740, 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 0x000001A8AAC53B60, 16 bytes long.
Data: < -Ū¨ > 00 2D C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A8AAC53CA0, 16 bytes long.
Data: <Ø,Ū¨ > D8 2C C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A8AAC53160, 16 bytes long.
Data: <°,Ū¨ > B0 2C C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A8AAC534D0, 16 bytes long.
Data: < ,Ū¨ > 88 2C C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A8AAC52E90, 16 bytes long.
Data: <`,Ū¨ > 60 2C C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A8AAC53B10, 16 bytes long.
Data: <8,Ū¨ > 38 2C C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A8AAC4F680, 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 0x000001A8AAC53750, 16 bytes long.
Data: < ,Ū¨ > 10 2C C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A8AAC52C10, 320 bytes long.
Data: <P7Ū¨ öĪ¨ > 50 37 C5 AA A8 01 00 00 80 F6 C4 AA A8 01 00 00
{268} normal block at 0x000001A8AAC53660, 16 bytes long.
Data: < PŪ¨ > A0 50 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A8AAC530C0, 16 bytes long.
Data: <xPŪ¨ > 78 50 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A8AAC4EEA0, 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 0x000001A8AAC53D40, 16 bytes long.
Data: <PPŪ¨ > 50 50 C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A8AAC4EE40, 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 0x000001A8AAC53070, 16 bytes long.
Data: < OŪ¨ > 98 4F C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A8AAC53610, 16 bytes long.
Data: <pOŪ¨ > 70 4F C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A8AAC53570, 16 bytes long.
Data: <HOŪ¨ > 48 4F C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A8AAC53C50, 16 bytes long.
Data: < OŪ¨ > 20 4F C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A8AAC53430, 16 bytes long.
Data: <øNŪ¨ > F8 4E C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A8AAC53BB0, 16 bytes long.
Data: <ÐNŪ¨ > D0 4E C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A8AAC53840, 16 bytes long.
Data: <°èĪ¨ > B0 E8 C4 AA A8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A8AAC4E8B0, 40 bytes long.
Data: <@8Ū¨ Øo¬¨ > 40 38 C5 AA A8 01 00 00 10 D8 6F AC A8 01 00 00
{254} normal block at 0x000001A8AAC53340, 16 bytes long.
Data: <°NŪ¨ > B0 4E C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001A8AAC53200, 16 bytes long.
Data: < NŪ¨ > 88 4E C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001A8AAC4EF00, 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 0x000001A8AAC52FD0, 16 bytes long.
Data: <`NŪ¨ > 60 4E C5 AA A8 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001A8AAC54E60, 992 bytes long.
Data: <Ð/Ū¨ ïĪ¨ > D0 2F C5 AA A8 01 00 00 00 EF C4 AA A8 01 00 00
{86} normal block at 0x000001A8AAC4F560, 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 0x000001A8AAC48B30, 16 bytes long.
Data: < éĪ¨ > 20 E9 C4 AA A8 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001A8AAC4E920, 40 bytes long.
Data: <0‹Äª¨ `õĪ¨ > 30 8B C4 AA A8 01 00 00 60 F5 C4 AA A8 01 00 00
{63} normal block at 0x000001A8AAC48220, 16 bytes long.
Data: < êðDö > 80 EA F0 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A8AAC488B0, 16 bytes long.
Data: <@éðDö > 40 E9 F0 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A8AAC48EF0, 16 bytes long.
Data: <øWíDö > F8 57 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A8AAC48400, 16 bytes long.
Data: <ØWíDö > D8 57 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A8AAC48BD0, 16 bytes long.
Data: <P íDö > 50 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A8AAC487C0, 16 bytes long.
Data: <0 íDö > 30 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A8AAC481D0, 16 bytes long.
Data: <à íDö > E0 02 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001A8AAC48590, 16 bytes long.
Data: < íDö > 10 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001A8AAC48810, 16 bytes long.
Data: <p íDö > 70 04 ED 44 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001A8AAC48540, 16 bytes long.
Data: < ÀëDö > 18 C0 EB 44 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra