Task 38643333
| Name | shp2_A26_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8556_1 |
| Workunit | 31589770 |
| Created | 7 May 2026, 12:31:31 UTC |
| Sent | 7 May 2026, 12:31:38 UTC |
| Report deadline | 12 May 2026, 12:31:38 UTC |
| Received | 7 May 2026, 21:19:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621414 |
| Run time | 4 hours 22 min 53 sec |
| CPU time | 3 hours 58 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,159.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 829.14 MB |
| Peak swap size | 3.21 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:56:40 (8152): wrapper (7.9.26016): starting
18:56:40 (8152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
18:56:43 (8152): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:56:43 (8152): 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
23:17:59 (8152): C:/Windows/system32/cmd.exe exited; CPU time 14297.015625
23:17:59 (8152): app exit status: 0x16
23:17:59 (8152): 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: 188655489 bytes.
Dumping objects ->
{3835186} normal block at 0x000002E11CD810C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x000002E11CD81C20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x000002E11CD81520, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835153} normal block at 0x000002E11CD81670, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x000002E11CD814B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835111} normal block at 0x000002E11CE2C440, 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) : {3835098} normal block at 0x000002E11B38C720, 8 bytes long.
Data: < 5 á > 00 00 35 1B E1 02 00 00
{3833947} normal block at 0x000002E11B38CBD0, 8 bytes long.
Data: < lñ á > 00 6C F1 1C E1 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002E11B391530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002E11B38D2C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000002E11B387270, 16 bytes long.
Data: <X+9 á > 58 2B 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002E11B386FA0, 16 bytes long.
Data: <0+9 á > 30 2B 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002E11B38DC20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000002E11B387E50, 16 bytes long.
Data: < +9 á > 08 2B 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002E11B387E00, 16 bytes long.
Data: <à*9 á > E0 2A 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002E11B387DB0, 16 bytes long.
Data: <¸*9 á > B8 2A 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002E11B387CC0, 16 bytes long.
Data: < *9 á > 90 2A 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002E11B38C4E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000002E11B387090, 16 bytes long.
Data: <ÈÆ7 á > C8 C6 37 1B E1 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002E11B38DBC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000002E11B387A40, 16 bytes long.
Data: < Æ7 á > A0 C6 37 1B E1 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002E11B3879F0, 16 bytes long.
Data: <xÆ7 á > 78 C6 37 1B E1 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E11B387770, 16 bytes long.
Data: <PÆ7 á > 50 C6 37 1B E1 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002E11B387180, 16 bytes long.
Data: <(Æ7 á > 28 C6 37 1B E1 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002E11B38CB80, 16 bytes long.
Data: < Æ7 á > 00 C6 37 1B E1 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002E11B38CB30, 16 bytes long.
Data: <ØÅ7 á > D8 C5 37 1B E1 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002E11B38E220, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000002E11B38CAE0, 16 bytes long.
Data: <°Å7 á > B0 C5 37 1B E1 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002E11B37C5B0, 320 bytes long.
Data: <àÊ8 á â8 á > E0 CA 38 1B E1 02 00 00 20 E2 38 1B E1 02 00 00
{269} normal block at 0x000002E11B38CE00, 16 bytes long.
Data: <p*9 á > 70 2A 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002E11B38CC20, 16 bytes long.
Data: <H*9 á > 48 2A 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002E11B38DDA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000002E11B38C9A0, 16 bytes long.
Data: < *9 á > 20 2A 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E11B38E040, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000002E11B38CDB0, 16 bytes long.
Data: <h)9 á > 68 29 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002E11B38CD60, 16 bytes long.
Data: <@)9 á > 40 29 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002E11B38CA90, 16 bytes long.
Data: < )9 á > 18 29 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002E11B38C8B0, 16 bytes long.
Data: <ð(9 á > F0 28 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002E11B38CD10, 16 bytes long.
Data: <È(9 á > C8 28 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002E11B38CA40, 16 bytes long.
Data: < (9 á > A0 28 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002E11B38C7C0, 16 bytes long.
Data: <pÄ8 á > 70 C4 38 1B E1 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002E11B38C470, 40 bytes long.
Data: <ÀÇ8 á @Äâ á > C0 C7 38 1B E1 02 00 00 40 C4 E2 1C E1 02 00 00
{255} normal block at 0x000002E11B38CCC0, 16 bytes long.
Data: < (9 á > 80 28 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002E11B38C9F0, 16 bytes long.
Data: <X(9 á > 58 28 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002E11B38DB00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000002E11B38C6D0, 16 bytes long.
Data: <0(9 á > 30 28 39 1B E1 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002E11B392830, 992 bytes long.
Data: <ÐÆ8 á Û8 á > D0 C6 38 1B E1 02 00 00 00 DB 38 1B E1 02 00 00
{87} normal block at 0x000002E11B38DF80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000002E11B387D60, 16 bytes long.
Data: < ¿8 á > A0 BF 38 1B E1 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000002E11B38BFA0, 40 bytes long.
Data: <`}8 á ß8 á > 60 7D 38 1B E1 02 00 00 80 DF 38 1B E1 02 00 00
{64} normal block at 0x000002E11B387C20, 16 bytes long.
Data: < ê ¸÷ > 80 EA 02 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002E11B387D10, 16 bytes long.
Data: <@é ¸÷ > 40 E9 02 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002E11B387130, 16 bytes long.
Data: <øWÿ·÷ > F8 57 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002E11B387B30, 16 bytes long.
Data: <ØWÿ·÷ > D8 57 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002E11B387810, 16 bytes long.
Data: <P ÿ·÷ > 50 04 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002E11B387680, 16 bytes long.
Data: <0 ÿ·÷ > 30 04 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002E11B387220, 16 bytes long.
Data: <à ÿ·÷ > E0 02 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002E11B387590, 16 bytes long.
Data: < ÿ·÷ > 10 04 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002E11B387EA0, 16 bytes long.
Data: <p ÿ·÷ > 70 04 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002E11B387360, 16 bytes long.
Data: < Àý·÷ > 18 C0 FD B7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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