Task 38644121
| Name | shp2_A01_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3583_3 |
| Workunit | 31589592 |
| Created | 8 May 2026, 5:02:33 UTC |
| Sent | 8 May 2026, 5:02:35 UTC |
| Report deadline | 13 May 2026, 5:02:35 UTC |
| Received | 8 May 2026, 15:04:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639613 |
| Run time | 10 hours 0 min 6 sec |
| CPU time | 35 min 53 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,391.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 939.97 MB |
| Peak swap size | 7.02 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>
07:04:28 (8464): wrapper (7.9.26016): starting
07:04:28 (8464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
07:04:41 (8464): Library/usr/bin/tar.exe exited; CPU time 0.046875
07:04:41 (8464): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
17:02:31 (8464): C:/Windows/system32/cmd.exe exited; CPU time 2153.890625
17:02:31 (8464): app exit status: 0x16
17:02:31 (8464): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 191382749 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835463} normal block at 0x0000019BFC4956B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835452} normal block at 0x0000019BFC4955D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835441} normal block at 0x0000019BFC495170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835430} normal block at 0x0000019BFC495480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835399} normal block at 0x0000019BFE264880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835388} normal block at 0x0000019BFE27F420, 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) : {3835384} normal block at 0x0000019BFC48AC50, 8 bytes long.
Data: < ›ü› > 00 00 9B FC 9B 01 00 00
{3834662} normal block at 0x0000019BFE27F790, 102 bytes long.
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{3833967} normal block at 0x0000019BFC48B4C0, 8 bytes long.
Data: <@ë þ› > 40 EB 12 FE 9B 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000019BFC492030, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000019BFC4862E0, 80 bytes long.
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{297} normal block at 0x0000019BFC48EBA0, 32 bytes long.
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{296} normal block at 0x0000019BFC496220, 16 bytes long.
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{295} normal block at 0x0000019BFC4967C0, 16 bytes long.
Data: < nIü› > A0 6E 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019BFC4961D0, 16 bytes long.
Data: <xnIü› > 78 6E 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019BFC496630, 16 bytes long.
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{292} normal block at 0x0000019BFC4952C0, 48 bytes long.
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{291} normal block at 0x0000019BFC496AE0, 16 bytes long.
Data: <¨ Iü› > A8 01 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019BFC48F4A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000019BFC4965E0, 16 bytes long.
Data: < Iü› > 80 01 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019BFC496950, 16 bytes long.
Data: <X Iü› > 58 01 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019BFC495C30, 16 bytes long.
Data: <0 Iü› > 30 01 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019BFC495F50, 16 bytes long.
Data: < Iü› > 08 01 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019BFC495E10, 16 bytes long.
Data: <à Iü› > E0 00 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019BFC496770, 16 bytes long.
Data: <¸ Iü› > B8 00 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019BFC48F320, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000019BFC4964F0, 16 bytes long.
Data: < Iü› > 90 00 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019BFC490090, 320 bytes long.
Data: <ðdIü› óHü› > F0 64 49 FC 9B 01 00 00 20 F3 48 FC 9B 01 00 00
{279} normal block at 0x0000019BFC496040, 16 bytes long.
Data: <0nIü› > 30 6E 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019BFC496180, 16 bytes long.
Data: < nIü› > 08 6E 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019BFC48EE40, 32 bytes long.
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{276} normal block at 0x0000019BFC495F00, 16 bytes long.
Data: <àmIü› > E0 6D 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019BFC48F440, 32 bytes long.
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{274} normal block at 0x0000019BFC495DC0, 16 bytes long.
Data: <(mIü› > 28 6D 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019BFC496A40, 16 bytes long.
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{272} normal block at 0x0000019BFC496680, 16 bytes long.
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{271} normal block at 0x0000019BFC495EB0, 16 bytes long.
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{270} normal block at 0x0000019BFC495D70, 16 bytes long.
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{269} normal block at 0x0000019BFC496720, 16 bytes long.
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{267} normal block at 0x0000019BFC4964A0, 16 bytes long.
Data: <àQIü› > E0 51 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019BFC4951E0, 40 bytes long.
Data: < dIü› H&þ› > A0 64 49 FC 9B 01 00 00 80 48 26 FE 9B 01 00 00
{265} normal block at 0x0000019BFC4960E0, 16 bytes long.
Data: <@lIü› > 40 6C 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019BFC496310, 16 bytes long.
Data: < lIü› > 18 6C 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019BFC48E960, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000019BFC4966D0, 16 bytes long.
Data: <ðkIü› > F0 6B 49 FC 9B 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019BFC496BF0, 992 bytes long.
Data: <ÐfIü› `éHü› > D0 66 49 FC 9B 01 00 00 60 E9 48 FC 9B 01 00 00
{97} normal block at 0x0000019BFC48E780, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000019BFC48AB10, 16 bytes long.
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{95} normal block at 0x0000019BFC47CA80, 40 bytes long.
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{74} normal block at 0x0000019BFC48B1A0, 16 bytes long.
Data: < êÅ ö > 80 EA C5 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000019BFC48B470, 16 bytes long.
Data: <@éÅ ö > 40 E9 C5 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000019BFC48AA20, 16 bytes long.
Data: <øWÂ ö > F8 57 C2 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000019BFC48B010, 16 bytes long.
Data: <ØWÂ ö > D8 57 C2 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019BFC48AF20, 16 bytes long.
Data: <P Â ö > 50 04 C2 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019BFC48AED0, 16 bytes long.
Data: <0 Â ö > 30 04 C2 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019BFC48B380, 16 bytes long.
Data: <à Â ö > E0 02 C2 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019BFC48A8E0, 16 bytes long.
Data: < Â ö > 10 04 C2 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019BFC48B560, 16 bytes long.
Data: <p  ö > 70 04 C2 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019BFC48B060, 16 bytes long.
Data: < ÀÀ ö > 18 C0 C0 99 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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