Task 38643895
| Name | shp2_A20_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9611_4 |
| Workunit | 31589687 |
| Created | 7 May 2026, 22:17:57 UTC |
| Sent | 7 May 2026, 22:18:00 UTC |
| Report deadline | 12 May 2026, 22:18:00 UTC |
| Received | 8 May 2026, 5:22:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 580989 |
| Run time | 2 hours 47 min 55 sec |
| CPU time | 2 hours 47 min 55 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 | 1.01 GB |
| Peak swap size | 13.53 GB |
| Peak disk usage | 3.11 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>
04:35:45 (37168): wrapper (7.9.26016): starting
04:35:45 (37168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
04:35:47 (37168): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:35:47 (37168): 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
07:21:39 (37168): C:/Windows/system32/cmd.exe exited; CPU time 10075.437500
07:21:39 (37168): app exit status: 0x16
07:21:39 (37168): 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: 155076915 bytes.
Dumping objects ->
{3835250} normal block at 0x000001F4F83F08B0, 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 0x000001F4F83F0E60, 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 0x000001F4F83F0D10, 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 0x000001F4F83F1170, 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 0x000001F4F83F0F40, 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 0x000001F4F849B2C0, 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 0x000001F4F67B68B0, 8 bytes long.
Data: < yöô > 00 00 79 F6 F4 01 00 00
{3833957} normal block at 0x000001F4F67B6770, 8 bytes long.
Data: <@ë?øô > 40 EB 3F F8 F4 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F4F67C15E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F4F67AB520, 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 0x000001F4F67C30C0, 16 bytes long.
Data: < =|öô > 08 3D 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F4F67C3070, 16 bytes long.
Data: <à<|öô > E0 3C 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F4F67BD810, 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 0x000001F4F67C3020, 16 bytes long.
Data: <¸<|öô > B8 3C 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F4F67C2FD0, 16 bytes long.
Data: < <|öô > 90 3C 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F4F67C3570, 16 bytes long.
Data: <h<|öô > 68 3C 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F4F67C33E0, 16 bytes long.
Data: <@<|öô > 40 3C 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F4F67BB650, 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 0x000001F4F67C2F80, 16 bytes long.
Data: <Ø­zöô > D8 AD 7A F6 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4F67BD630, 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 0x000001F4F67C2E90, 16 bytes long.
Data: <°­zöô > B0 AD 7A F6 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F4F67C2F30, 16 bytes long.
Data: < ­zöô > 88 AD 7A F6 F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F4F67C2AD0, 16 bytes long.
Data: <`­zöô > 60 AD 7A F6 F4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F4F67C2DF0, 16 bytes long.
Data: <8­zöô > 38 AD 7A F6 F4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F4F67C2DA0, 16 bytes long.
Data: < ­zöô > 10 AD 7A F6 F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F4F67C32A0, 16 bytes long.
Data: <è¬zöô > E8 AC 7A F6 F4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F4F67BD7B0, 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 0x000001F4F67C3520, 16 bytes long.
Data: <À¬zöô > C0 AC 7A F6 F4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F4F67AACC0, 320 bytes long.
Data: < 5|öô °×{öô > 20 35 7C F6 F4 01 00 00 B0 D7 7B F6 F4 01 00 00
{274} normal block at 0x000001F4F67C2D00, 16 bytes long.
Data: < <|öô > 20 3C 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F4F67C27B0, 16 bytes long.
Data: <ø;|öô > F8 3B 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F4F67BDDB0, 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 0x000001F4F67C29E0, 16 bytes long.
Data: <Ð;|öô > D0 3B 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F4F67BD870, 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 0x000001F4F67C2760, 16 bytes long.
Data: < ;|öô > 18 3B 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F4F67C31B0, 16 bytes long.
Data: <ð:|öô > F0 3A 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F4F67C2850, 16 bytes long.
Data: <È:|öô > C8 3A 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F4F67C26C0, 16 bytes long.
Data: < :|öô > A0 3A 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F4F67C32F0, 16 bytes long.
Data: <x:|öô > 78 3A 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F4F67C2C60, 16 bytes long.
Data: <P:|öô > 50 3A 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F4F67C28F0, 16 bytes long.
Data: <à¼{öô > E0 BC 7B F6 F4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F4F67BBCE0, 40 bytes long.
Data: <ð(|öô À²Iøô > F0 28 7C F6 F4 01 00 00 C0 B2 49 F8 F4 01 00 00
{260} normal block at 0x000001F4F67C2E40, 16 bytes long.
Data: <0:|öô > 30 3A 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F4F67C2710, 16 bytes long.
Data: < :|öô > 08 3A 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F4F67BD690, 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 0x000001F4F67C2C10, 16 bytes long.
Data: <à9|öô > E0 39 7C F6 F4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F4F67C39E0, 992 bytes long.
Data: < ,|öô Ö{öô > 10 2C 7C F6 F4 01 00 00 90 D6 7B F6 F4 01 00 00
{92} normal block at 0x000001F4F67BCF10, 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 0x000001F4F67B6A90, 16 bytes long.
Data: <À¶{öô > C0 B6 7B F6 F4 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F4F67BB6C0, 40 bytes long.
Data: < j{öô Ï{öô > 90 6A 7B F6 F4 01 00 00 10 CF 7B F6 F4 01 00 00
{69} normal block at 0x000001F4F67B7670, 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 0x000001F4F67B75D0, 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 0x000001F4F67B7440, 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 0x000001F4F67B6EF0, 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 0x000001F4F67B6C70, 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 0x000001F4F67B7620, 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 0x000001F4F67B6E50, 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 0x000001F4F67B7300, 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 0x000001F4F67B73A0, 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 0x000001F4F67B7580, 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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