Task 38644577
| Name | shp2_A26_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8717_3 |
| Workunit | 31589767 |
| Created | 8 May 2026, 22:58:25 UTC |
| Sent | 8 May 2026, 22:58:28 UTC |
| Report deadline | 13 May 2026, 22:58:28 UTC |
| Received | 9 May 2026, 7:55:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 580989 |
| Run time | 16 min 19 sec |
| CPU time | 15 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,243.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 779.09 MB |
| Peak swap size | 13.10 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:39:37 (21280): wrapper (7.9.26016): starting
09:39:37 (21280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
09:39:41 (21280): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:39:41 (21280): 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.
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
09:54:50 (21280): C:/Windows/system32/cmd.exe exited; CPU time 908.312500
09:54:50 (21280): app exit status: 0x16
09:54:50 (21280): 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: 13546305 bytes.
Dumping objects ->
{3835250} normal block at 0x000001A781A30ED0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x000001A781A31330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x000001A781A31250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835217} normal block at 0x000001A781A30DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001A781A31480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835175} normal block at 0x000001A781ADBAC0, 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) : {3835162} normal block at 0x000001A7FFD97450, 8 bytes long.
Data: < Òÿ§ > 00 00 D2 FF A7 01 00 00
{3833957} normal block at 0x000001A7FFD97720, 8 bytes long.
Data: <ðê£ § > F0 EA A3 81 A7 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A7FFDA15C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A7FFD97D60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001A7FFDA2C90, 16 bytes long.
Data: <è<Úÿ§ > E8 3C DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A7FFDA3500, 16 bytes long.
Data: <À<Úÿ§ > C0 3C DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A7FFD9D540, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001A7FFDA2970, 16 bytes long.
Data: < <Úÿ§ > 98 3C DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A7FFDA27E0, 16 bytes long.
Data: <p<Úÿ§ > 70 3C DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A7FFDA26F0, 16 bytes long.
Data: <H<Úÿ§ > 48 3C DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A7FFDA2FB0, 16 bytes long.
Data: < <Úÿ§ > 20 3C DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A7FFD9B670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001A7FFDA3280, 16 bytes long.
Data: <H¾Øÿ§ > 48 BE D8 FF A7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A7FFD9D840, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001A7FFDA3230, 16 bytes long.
Data: < ¾Øÿ§ > 20 BE D8 FF A7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A7FFDA2BF0, 16 bytes long.
Data: <ø½Øÿ§ > F8 BD D8 FF A7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A7FFDA2F10, 16 bytes long.
Data: <нØÿ§ > D0 BD D8 FF A7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A7FFDA2EC0, 16 bytes long.
Data: <¨½Øÿ§ > A8 BD D8 FF A7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A7FFDA31E0, 16 bytes long.
Data: < ½Øÿ§ > 80 BD D8 FF A7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A7FFDA3190, 16 bytes long.
Data: <X½Øÿ§ > 58 BD D8 FF A7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A7FFD9D1E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001A7FFDA2920, 16 bytes long.
Data: <0½Øÿ§ > 30 BD D8 FF A7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A7FFD8BD30, 320 bytes long.
Data: < )Úÿ§ àÑÙÿ§ > 20 29 DA FF A7 01 00 00 E0 D1 D9 FF A7 01 00 00
{274} normal block at 0x000001A7FFDA2B50, 16 bytes long.
Data: < <Úÿ§ > 00 3C DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A7FFDA28D0, 16 bytes long.
Data: <Ø;Úÿ§ > D8 3B DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A7FFD9D600, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001A7FFDA34B0, 16 bytes long.
Data: <°;Úÿ§ > B0 3B DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A7FFD9D180, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001A7FFDA3460, 16 bytes long.
Data: <ø:Úÿ§ > F8 3A DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A7FFDA3410, 16 bytes long.
Data: <Ð:Úÿ§ > D0 3A DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A7FFDA2650, 16 bytes long.
Data: <¨:Úÿ§ > A8 3A DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A7FFDA3140, 16 bytes long.
Data: < :Úÿ§ > 80 3A DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A7FFDA2C40, 16 bytes long.
Data: <X:Úÿ§ > 58 3A DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A7FFDA2F60, 16 bytes long.
Data: <0:Úÿ§ > 30 3A DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A7FFDA30A0, 16 bytes long.
Data: <p½Ùÿ§ > 70 BD D9 FF A7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A7FFD9BD70, 40 bytes long.
Data: < 0Úÿ§ Àº­ § > A0 30 DA FF A7 01 00 00 C0 BA AD 81 A7 01 00 00
{260} normal block at 0x000001A7FFDA2BA0, 16 bytes long.
Data: < :Úÿ§ > 10 3A DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A7FFDA2B00, 16 bytes long.
Data: <è9Úÿ§ > E8 39 DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A7FFD9DBA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001A7FFDA3000, 16 bytes long.
Data: <À9Úÿ§ > C0 39 DA FF A7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A7FFDA39C0, 992 bytes long.
Data: < 0Úÿ§  ÛÙÿ§ > 00 30 DA FF A7 01 00 00 A0 DB D9 FF A7 01 00 00
{92} normal block at 0x000001A7FFD9DDE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001A7FFD97130, 16 bytes long.
Data: <à¶Ùÿ§ > E0 B6 D9 FF A7 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001A7FFD9B6E0, 40 bytes long.
Data: <0qÙÿ§ àÝÙÿ§ > 30 71 D9 FF A7 01 00 00 E0 DD D9 FF A7 01 00 00
{69} normal block at 0x000001A7FFD970E0, 16 bytes long.
Data: < ê »ö > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A7FFD97630, 16 bytes long.
Data: <@é »ö > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A7FFD96FF0, 16 bytes long.
Data: <øW »ö > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A7FFD97180, 16 bytes long.
Data: <ØW »ö > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A7FFD96F50, 16 bytes long.
Data: <P »ö > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A7FFD96AF0, 16 bytes long.
Data: <0 »ö > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A7FFD96870, 16 bytes long.
Data: <à »ö > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A7FFD96E10, 16 bytes long.
Data: < »ö > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A7FFD976D0, 16 bytes long.
Data: <p »ö > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A7FFD97090, 16 bytes long.
Data: < À »ö > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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