Task 38644249
| Name | shp2_A25_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4684_8 |
| Workunit | 31589759 |
| Created | 8 May 2026, 9:20:08 UTC |
| Sent | 8 May 2026, 9:20:10 UTC |
| Report deadline | 13 May 2026, 9:20:10 UTC |
| Received | 8 May 2026, 10:45:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 580989 |
| Run time | 9 min 43 sec |
| CPU time | 8 min 28 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 | 836.56 MB |
| Peak swap size | 13.11 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>
12:36:35 (32680): wrapper (7.9.26016): starting
12:36:35 (32680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
12:36:37 (32680): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:36:37 (32680): 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
12:45:28 (32680): C:/Windows/system32/cmd.exe exited; CPU time 508.250000
12:45:28 (32680): app exit status: 0x16
12:45:28 (32680): 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: 7034623 bytes.
Dumping objects ->
{3835250} normal block at 0x00000283F6C91560, 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 0x00000283F6C907D0, 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 0x00000283F6C90FB0, 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 0x00000283F6C90BC0, 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 0x00000283F6C90A70, 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 0x00000283F6D3C670, 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 0x00000283F4FD6DA0, 8 bytes long.
Data: < öôƒ > 00 00 F6 F4 83 02 00 00
{3833957} normal block at 0x00000283F4FD6710, 8 bytes long.
Data: < ÓÝöƒ > A0 D3 DD F6 83 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000283F4FE2410, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000283F4FCAE30, 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 0x00000283F4FE3D60, 16 bytes long.
Data: <8Gþôƒ > 38 47 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000283F4FE4080, 16 bytes long.
Data: < Gþôƒ > 10 47 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000283F4FDCB20, 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 0x00000283F4FE4120, 16 bytes long.
Data: <èFþôƒ > E8 46 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000283F4FE3BD0, 16 bytes long.
Data: <ÀFþôƒ > C0 46 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000283F4FE3B80, 16 bytes long.
Data: < Fþôƒ > 98 46 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000283F4FE3B30, 16 bytes long.
Data: <pFþôƒ > 70 46 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000283F4FDB1A0, 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 0x00000283F4FE3AE0, 16 bytes long.
Data: <è2þôƒ > E8 32 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000283F4FDCAC0, 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 0x00000283F4FE3A40, 16 bytes long.
Data: <À2þôƒ > C0 32 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000283F4FE3DB0, 16 bytes long.
Data: < 2þôƒ > 98 32 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000283F4FE39F0, 16 bytes long.
Data: <p2þôƒ > 70 32 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000283F4FE39A0, 16 bytes long.
Data: <H2þôƒ > 48 32 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000283F4FE3F90, 16 bytes long.
Data: < 2þôƒ > 20 32 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000283F4FE3860, 16 bytes long.
Data: <ø1þôƒ > F8 31 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000283F4FDCF40, 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 0x00000283F4FE3770, 16 bytes long.
Data: <Ð1þôƒ > D0 31 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000283F4FE31D0, 320 bytes long.
Data: <p7þôƒ @Ïýôƒ > 70 37 FE F4 83 02 00 00 40 CF FD F4 83 02 00 00
{274} normal block at 0x00000283F4FE40D0, 16 bytes long.
Data: <PFþôƒ > 50 46 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000283F4FE36D0, 16 bytes long.
Data: <(Fþôƒ > 28 46 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000283F4FDCEE0, 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 0x00000283F4FE35E0, 16 bytes long.
Data: < Fþôƒ > 00 46 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000283F4FDCE20, 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 0x00000283F4FE3590, 16 bytes long.
Data: <HEþôƒ > 48 45 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000283F4FE3630, 16 bytes long.
Data: < Eþôƒ > 20 45 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000283F4FE3950, 16 bytes long.
Data: <øDþôƒ > F8 44 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000283F4FE3810, 16 bytes long.
Data: <ÐDþôƒ > D0 44 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000283F4FE3EF0, 16 bytes long.
Data: <¨Dþôƒ > A8 44 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000283F4FE3540, 16 bytes long.
Data: < Dþôƒ > 80 44 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000283F4FE34F0, 16 bytes long.
Data: <ð²ýôƒ > F0 B2 FD F4 83 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000283F4FDB2F0, 40 bytes long.
Data: <ð4þôƒ pÆÓöƒ > F0 34 FE F4 83 02 00 00 70 C6 D3 F6 83 02 00 00
{260} normal block at 0x00000283F4FE42B0, 16 bytes long.
Data: <`Dþôƒ > 60 44 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000283F4FE34A0, 16 bytes long.
Data: <8Dþôƒ > 38 44 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000283F4FDD180, 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 0x00000283F4FE3E00, 16 bytes long.
Data: < Dþôƒ > 10 44 FE F4 83 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000283F4FE4410, 992 bytes long.
Data: < >þôƒ Ñýôƒ > 00 3E FE F4 83 02 00 00 80 D1 FD F4 83 02 00 00
{92} normal block at 0x00000283F4FDD6C0, 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 0x00000283F4FD72F0, 16 bytes long.
Data: <@´ýôƒ > 40 B4 FD F4 83 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000283F4FDB440, 40 bytes long.
Data: <ðrýôƒ ÀÖýôƒ > F0 72 FD F4 83 02 00 00 C0 D6 FD F4 83 02 00 00
{69} normal block at 0x00000283F4FD6BC0, 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 0x00000283F4FD6E40, 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 0x00000283F4FD6D00, 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 0x00000283F4FD6940, 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 0x00000283F4FD6B20, 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 0x00000283F4FD6AD0, 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 0x00000283F4FD66C0, 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 0x00000283F4FD68F0, 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 0x00000283F4FD67B0, 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 0x00000283F4FD6F80, 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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