Task 38643534
| Name | shp2_A20_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5018_2 |
| Workunit | 31589693 |
| Created | 7 May 2026, 15:25:24 UTC |
| Sent | 7 May 2026, 15:25:48 UTC |
| Report deadline | 12 May 2026, 15:25:48 UTC |
| Received | 7 May 2026, 17:17:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628467 |
| Run time | 33 min 7 sec |
| CPU time | 29 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.20 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:45:11 (15000): wrapper (7.9.26016): starting
09:45:11 (15000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
09:45:15 (15000): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:45:15 (15000): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
10:17:04 (15000): C:/Windows/system32/cmd.exe exited; CPU time 1792.625000
10:17:04 (15000): app exit status: 0x16
10:17:04 (15000): 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: 22730391 bytes.
Dumping objects ->
{3835310} normal block at 0x000001CEB16FC890, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001CEAF994880, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001CEAF994810, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001CEAF9947A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001CEAF9949D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001CEB17482F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001CEB175E660, 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) : {3835221} normal block at 0x000001CEAF98B260, 8 bytes long.
Data: < ’¯Î > 00 00 92 AF CE 01 00 00
{3834573} normal block at 0x000001CEB175F000, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001CEAF98B440, 8 bytes long.
Data: < «›¯Î > 90 AB 9B AF CE 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CEAF990EC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CEAF985DA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001CEAF995EA0, 16 bytes long.
Data: <Hh ¯Î > 48 68 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CEAF995EF0, 16 bytes long.
Data: < h ¯Î > 20 68 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CEAF990170, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001CEAF996120, 16 bytes long.
Data: <øg ¯Î > F8 67 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CEAF995950, 16 bytes long.
Data: <Ðg ¯Î > D0 67 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CEAF995E50, 16 bytes long.
Data: <¨g ¯Î > A8 67 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CEAF995E00, 16 bytes long.
Data: < g ¯Î > 80 67 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CEAF994C70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001CEAF9957C0, 16 bytes long.
Data: <h÷ ¯Î > 68 F7 98 AF CE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CEAF98FD50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001CEAF995FE0, 16 bytes long.
Data: <@÷ ¯Î > 40 F7 98 AF CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CEAF9961C0, 16 bytes long.
Data: < ÷ ¯Î > 18 F7 98 AF CE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CEAF996080, 16 bytes long.
Data: <ðö ¯Î > F0 F6 98 AF CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CEAF995F40, 16 bytes long.
Data: <Èö ¯Î > C8 F6 98 AF CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CEAF995CC0, 16 bytes long.
Data: < ö ¯Î > A0 F6 98 AF CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CEAF995450, 16 bytes long.
Data: <xö ¯Î > 78 F6 98 AF CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CEAF98FF30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001CEAF996030, 16 bytes long.
Data: <Pö ¯Î > 50 F6 98 AF CE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CEAF98F650, 320 bytes long.
Data: <0` ¯Î 0ÿ ¯Î > 30 60 99 AF CE 01 00 00 30 FF 98 AF CE 01 00 00
{275} normal block at 0x000001CEAF995900, 16 bytes long.
Data: <`g ¯Î > 60 67 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CEAF995720, 16 bytes long.
Data: <8g ¯Î > 38 67 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CEAF98FE10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001CEAF9954F0, 16 bytes long.
Data: < g ¯Î > 10 67 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CEAF990590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001CEAF995D60, 16 bytes long.
Data: <Xf ¯Î > 58 66 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CEAF995540, 16 bytes long.
Data: <0f ¯Î > 30 66 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CEAF995860, 16 bytes long.
Data: < f ¯Î > 08 66 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CEAF9956D0, 16 bytes long.
Data: <àe ¯Î > E0 65 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CEAF995680, 16 bytes long.
Data: <¸e ¯Î > B8 65 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CEAF995770, 16 bytes long.
Data: < e ¯Î > 90 65 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CEAF9958B0, 16 bytes long.
Data: < K ¯Î > 20 4B 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CEAF994B20, 40 bytes long.
Data: <°X ¯Î ð‚t±Î > B0 58 99 AF CE 01 00 00 F0 82 74 B1 CE 01 00 00
{261} normal block at 0x000001CEAF995F90, 16 bytes long.
Data: <pe ¯Î > 70 65 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CEAF995AE0, 16 bytes long.
Data: <He ¯Î > 48 65 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CEAF990530, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001CEAF996170, 16 bytes long.
Data: < e ¯Î > 20 65 99 AF CE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CEAF996520, 992 bytes long.
Data: <pa ¯Î 0 ¯Î > 70 61 99 AF CE 01 00 00 30 05 99 AF CE 01 00 00
{93} normal block at 0x000001CEAF98FF90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001CEAF98AE50, 16 bytes long.
Data: <àÒ—¯Î > E0 D2 97 AF CE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001CEAF97D2E0, 40 bytes long.
Data: <P® ¯Î ÿ ¯Î > 50 AE 98 AF CE 01 00 00 90 FF 98 AF CE 01 00 00
{70} normal block at 0x000001CEAF98A9A0, 16 bytes long.
Data: < êr´ö > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CEAF98A860, 16 bytes long.
Data: <@ér´ö > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CEAF98A950, 16 bytes long.
Data: <øWo´ö > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CEAF98B300, 16 bytes long.
Data: <ØWo´ö > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CEAF98A810, 16 bytes long.
Data: <P o´ö > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CEAF98AD60, 16 bytes long.
Data: <0 o´ö > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CEAF98AEA0, 16 bytes long.
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{63} normal block at 0x000001CEAF98B0D0, 16 bytes long.
Data: < o´ö > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CEAF98AA90, 16 bytes long.
Data: <p o´ö > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CEAF98A900, 16 bytes long.
Data: < Àm´ö > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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