Task 38645107
| Name | shp2_A07_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9135_6 |
| Workunit | 31589615 |
| Created | 12 May 2026, 20:49:51 UTC |
| Sent | 12 May 2026, 20:49:58 UTC |
| Report deadline | 17 May 2026, 20:49:58 UTC |
| Received | 12 May 2026, 20:55:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648153 |
| Run time | 3 min 25 sec |
| CPU time | 2 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,743.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 729.25 MB |
| Peak swap size | 6.99 GB |
| Peak disk usage | 2.81 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>
15:51:05 (46412): wrapper (7.9.26016): starting
15:51:05 (46412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
15:51:06 (46412): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:51:06 (46412): 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\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 'C:\ProgramData\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.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\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
15:53:25 (46412): C:/Windows/system32/cmd.exe exited; CPU time 123.359375
15:53:25 (46412): app exit status: 0x16
15:53:25 (46412): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 3765201 bytes.
Dumping objects ->
{3835247} normal block at 0x000001D3635796A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001D363579DA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001D363579EF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835214} normal block at 0x000001D363579630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x000001D3635795C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835172} normal block at 0x000001D3633C1350, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835159} normal block at 0x000001D3617BA720, 8 bytes long.
Data: < ÇaÓ > 00 00 C7 61 D3 01 00 00
{3833975} normal block at 0x000001D3617BB0D0, 8 bytes long.
Data: <àb[cÓ > E0 62 5B 63 D3 01 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001D3617B1F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001D3617B3210, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x000001D3617C73C0, 16 bytes long.
Data: <¸…|aÓ > B8 85 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001D3617C7370, 16 bytes long.
Data: < …|aÓ > 90 85 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001D3617C1510, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x000001D3617C7690, 16 bytes long.
Data: <h…|aÓ > 68 85 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001D3617C7A50, 16 bytes long.
Data: <@…|aÓ > 40 85 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D3617C7820, 16 bytes long.
Data: < …|aÓ > 18 85 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D3617C7460, 16 bytes long.
Data: <ð„|aÓ > F0 84 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D3617C5C30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x000001D3617C8130, 16 bytes long.
Data: < {aÓ > 88 0D 7B 61 D3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D3617C0CD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000001D3617C7D70, 16 bytes long.
Data: <` {aÓ > 60 0D 7B 61 D3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D3617C7FF0, 16 bytes long.
Data: <8 {aÓ > 38 0D 7B 61 D3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D3617C7AF0, 16 bytes long.
Data: < {aÓ > 10 0D 7B 61 D3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D3617C7AA0, 16 bytes long.
Data: <è {aÓ > E8 0C 7B 61 D3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D3617C7960, 16 bytes long.
Data: <À {aÓ > C0 0C 7B 61 D3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D3617C7BE0, 16 bytes long.
Data: < {aÓ > 98 0C 7B 61 D3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D3617C0E50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000001D3617C7CD0, 16 bytes long.
Data: <p {aÓ > 70 0C 7B 61 D3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D3617B0C70, 320 bytes long.
Data: <Ð||aÓ P |aÓ > D0 7C 7C 61 D3 01 00 00 50 0E 7C 61 D3 01 00 00
{283} normal block at 0x000001D3617C7550, 16 bytes long.
Data: <Є|aÓ > D0 84 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D3617C7F50, 16 bytes long.
Data: <¨„|aÓ > A8 84 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D3617C0F70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x000001D3617C7D20, 16 bytes long.
Data: < „|aÓ > 80 84 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D3617C0C10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000001D3617C7A00, 16 bytes long.
Data: <ȃ|aÓ > C8 83 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D3617C7FA0, 16 bytes long.
Data: < ƒ|aÓ > A0 83 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D3617C7B40, 16 bytes long.
Data: <xƒ|aÓ > 78 83 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D3617C8220, 16 bytes long.
Data: <Pƒ|aÓ > 50 83 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D3617C7410, 16 bytes long.
Data: <(ƒ|aÓ > 28 83 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D3617C7320, 16 bytes long.
Data: < ƒ|aÓ > 00 83 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D3617C7640, 16 bytes long.
Data: <@X|aÓ > 40 58 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D3617C5840, 40 bytes long.
Data: <@v|aÓ P <cÓ > 40 76 7C 61 D3 01 00 00 50 13 3C 63 D3 01 00 00
{269} normal block at 0x000001D3617C78C0, 16 bytes long.
Data: <à‚|aÓ > E0 82 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D3617C7F00, 16 bytes long.
Data: <¸‚|aÓ > B8 82 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D3617C12D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000001D3617C7500, 16 bytes long.
Data: < ‚|aÓ > 90 82 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D3617C8290, 992 bytes long.
Data: < u|aÓ Ð |aÓ > 00 75 7C 61 D3 01 00 00 D0 12 7C 61 D3 01 00 00
{101} normal block at 0x000001D3617C14B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000001D3617BA630, 16 bytes long.
Data: < V|aÓ > 80 56 7C 61 D3 01 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001D3617C5680, 40 bytes long.
Data: <0¦{aÓ ° |aÓ > 30 A6 7B 61 D3 01 00 00 B0 14 7C 61 D3 01 00 00
{78} normal block at 0x000001D3617BB1C0, 16 bytes long.
Data: < ê•iö > 80 EA 95 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001D3617BAD60, 16 bytes long.
Data: <@é•iö > 40 E9 95 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001D3617BAD10, 16 bytes long.
Data: <øW’iö > F8 57 92 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001D3617BB3A0, 16 bytes long.
Data: <ØW’iö > D8 57 92 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001D3617BAE50, 16 bytes long.
Data: <P ’iö > 50 04 92 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D3617BACC0, 16 bytes long.
Data: <0 ’iö > 30 04 92 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D3617BA4A0, 16 bytes long.
Data: <à ’iö > E0 02 92 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D3617BAC70, 16 bytes long.
Data: < ’iö > 10 04 92 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D3617BADB0, 16 bytes long.
Data: <p ’iö > 70 04 92 69 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D3617BB170, 16 bytes long.
Data: < À iö > 18 C0 90 69 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra