Task 38628423
| Name | p38_2_A26_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND9143_1 |
| Workunit | 31578060 |
| Created | 24 Apr 2026, 18:40:02 UTC |
| Sent | 24 Apr 2026, 18:40:10 UTC |
| Report deadline | 29 Apr 2026, 18:40:10 UTC |
| Received | 25 Apr 2026, 2:22:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621335 |
| Run time | 4 hours 48 min 9 sec |
| CPU time | 4 hours 48 min 9 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,980.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 675.98 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run ��;��.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:57:32 (2188): wrapper (7.9.26016): starting
06:57:32 (2188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
06:57:33 (2188): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:57:33 (2188): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835651} normal block at 0x000001FAC45FFC50, 8 bytes long.
Data: < > 00 00 B1 C4 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x000001FAC46DDBC0, 1080 bytes long.
Data: < * > C4 2A 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001FAC45F28B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:01:48 (9076): wrapper (7.9.26016): starting
09:01:48 (9076): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
12:20:38 (9076): C:/Windows/system32/cmd.exe exited; CPU time 12067.875000
12:20:38 (9076): app exit status: 0x16
12:20:38 (9076): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 228097524 bytes.
Dumping objects ->
{2073} normal block at 0x0000019114DE3220, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2062} normal block at 0x0000019114DE3300, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2051} normal block at 0x0000019114DE34C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{2040} normal block at 0x0000019114DE31B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2029} normal block at 0x0000019114DE3060, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1998} normal block at 0x0000019114DCE9E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1987} normal block at 0x0000019114DD23B0, 255 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) : {1984} normal block at 0x0000019114DE8250, 8 bytes long.
Data: < > 00 00 1F 15 91 01 00 00
{1165} normal block at 0x0000019114DD2270, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{318} normal block at 0x0000019114DE8B10, 8 bytes long.
Data: <`z > 60 7A DE 14 91 01 00 00
{309} normal block at 0x0000019114DD3750, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x0000019114DE8430, 16 bytes long.
Data: < > A8 93 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000019114DE8200, 16 bytes long.
Data: < > 80 93 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000019114DE1D10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x0000019114DE8FC0, 16 bytes long.
Data: <X > 58 93 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000019114DE8160, 16 bytes long.
Data: <0 > 30 93 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000019114DE8930, 16 bytes long.
Data: < > 08 93 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000019114DE8110, 16 bytes long.
Data: < > E0 92 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000019114DE30D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x0000019114DE87F0, 16 bytes long.
Data: < > E8 0F DD 14 91 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000019114DE1A10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x0000019114DE8F70, 16 bytes long.
Data: < > C0 0F DD 14 91 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019114DE8DE0, 16 bytes long.
Data: < > 98 0F DD 14 91 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019114DE8C00, 16 bytes long.
Data: <p > 70 0F DD 14 91 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019114DE9010, 16 bytes long.
Data: <H > 48 0F DD 14 91 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019114DE8D40, 16 bytes long.
Data: < > 20 0F DD 14 91 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019114DE8610, 16 bytes long.
Data: < > F8 0E DD 14 91 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019114DE2370, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x0000019114DE8B60, 16 bytes long.
Data: < > D0 0E DD 14 91 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019114DD0ED0, 320 bytes long.
Data: <` p# > 60 8B DE 14 91 01 00 00 70 23 DE 14 91 01 00 00
{288} normal block at 0x0000019114DE82A0, 16 bytes long.
Data: < > C0 92 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019114DE8BB0, 16 bytes long.
Data: < > 98 92 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019114DE23D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x0000019114DE8570, 16 bytes long.
Data: <p > 70 92 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019114DE20D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x0000019114DE8A20, 16 bytes long.
Data: < > B8 91 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019114DE8F20, 16 bytes long.
Data: < > 90 91 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019114DE81B0, 16 bytes long.
Data: <h > 68 91 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019114DE85C0, 16 bytes long.
Data: <@ > 40 91 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019114DE8520, 16 bytes long.
Data: < > 18 91 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019114DE84D0, 16 bytes long.
Data: < > F0 90 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019114DE80C0, 16 bytes long.
Data: <0. > 30 2E DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019114DE2E30, 40 bytes long.
Data: < > C0 80 DE 14 91 01 00 00 E0 E9 DC 14 91 01 00 00
{274} normal block at 0x0000019114DE8890, 16 bytes long.
Data: < > D0 90 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019114DE8D90, 16 bytes long.
Data: < > A8 90 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019114DE19B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x0000019114DE8CF0, 16 bytes long.
Data: < > 80 90 DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019114DE9080, 992 bytes long.
Data: < > F0 8C DE 14 91 01 00 00 B0 19 DE 14 91 01 00 00
{106} normal block at 0x0000019114DE2430, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x0000019114DE0150, 16 bytes long.
Data: < / > F0 2F DE 14 91 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x0000019114DE2FF0, 40 bytes long.
Data: <P 0$ > 50 01 DE 14 91 01 00 00 30 24 DE 14 91 01 00 00
{83} normal block at 0x0000019114DDF5C0, 16 bytes long.
Data: < > 80 EA AD 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000019114DDFFC0, 16 bytes long.
Data: <@ > 40 E9 AD 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000019114DDF610, 16 bytes long.
Data: < W > F8 57 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000019114DDF7A0, 16 bytes long.
Data: < W > D8 57 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000019114DDFD90, 16 bytes long.
Data: <P > 50 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000019114DDFA20, 16 bytes long.
Data: <0 > 30 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000019114DDF930, 16 bytes long.
Data: < > E0 02 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000019114DDFF70, 16 bytes long.
Data: < > 10 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000019114DE03D0, 16 bytes long.
Data: <p > 70 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000019114DDFB60, 16 bytes long.
Data: < > 18 C0 A8 89 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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