Task 38644949
| Name | shp2_A20_A10_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6367_9 |
| Workunit | 31589696 |
| Created | 10 May 2026, 20:55:09 UTC |
| Sent | 10 May 2026, 20:55:14 UTC |
| Report deadline | 15 May 2026, 20:55:14 UTC |
| Received | 11 May 2026, 2:24:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619022 |
| Run time | 5 hours 5 min 47 sec |
| CPU time | 4 hours 39 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 956.69 MB |
| Peak swap size | 7.62 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:04:13 (2044): wrapper (7.9.26016): starting
14:04:13 (2044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
14:04:18 (2044): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:04:18 (2044): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
19:24:14 (2044): C:/Windows/system32/cmd.exe exited; CPU time 16790.640625
19:24:14 (2044): app exit status: 0x16
19:24:14 (2044): 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: 228825443 bytes.
Dumping objects ->
{3835310} normal block at 0x0000018D3D97A7C0, 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 0x0000018D3BC16B80, 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 0x0000018D3BC16950, 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 0x0000018D3BC168E0, 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 0x0000018D3BC16790, 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 0x0000018D3D8DE470, 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 0x0000018D3D940290, 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 0x0000018D3BC0C560, 8 bytes long.
Data: < »; > 00 00 BB 3B 8D 01 00 00
{3834573} normal block at 0x0000018D3D940600, 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 0x0000018D3BC0CC40, 8 bytes long.
Data: < –—= > 10 96 97 3D 8D 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018D3BC12660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000018D3BBFF6B0, 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 0x0000018D3BC17DA0, 16 bytes long.
Data: <8 Á; > 38 81 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018D3BC171C0, 16 bytes long.
Data: < Á; > 10 81 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018D3BC12130, 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 0x0000018D3BC17440, 16 bytes long.
Data: <è Á; > E8 80 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018D3BC17A80, 16 bytes long.
Data: <À Á; > C0 80 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018D3BC177B0, 16 bytes long.
Data: < Á; > 98 80 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018D3BC17D50, 16 bytes long.
Data: <p Á; > 70 80 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018D3BC166B0, 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 0x0000018D3BC17080, 16 bytes long.
Data: <h´¿; > 68 B4 BF 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018D3BC115F0, 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 0x0000018D3BC173F0, 16 bytes long.
Data: <@´¿; > 40 B4 BF 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018D3BC17260, 16 bytes long.
Data: < ´¿; > 18 B4 BF 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018D3BC17760, 16 bytes long.
Data: <ð³¿; > F0 B3 BF 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018D3BC17C60, 16 bytes long.
Data: <ȳ¿; > C8 B3 BF 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018D3BC176C0, 16 bytes long.
Data: < ³¿; > A0 B3 BF 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018D3BC17BC0, 16 bytes long.
Data: <x³¿; > 78 B3 BF 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018D3BC12010, 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 0x0000018D3BC178A0, 16 bytes long.
Data: <P³¿; > 50 B3 BF 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018D3BBFB350, 320 bytes long.
Data: < xÁ; Á; > A0 78 C1 3B 8D 01 00 00 10 20 C1 3B 8D 01 00 00
{275} normal block at 0x0000018D3BC175D0, 16 bytes long.
Data: <P Á; > 50 80 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018D3BC16FE0, 16 bytes long.
Data: <( Á; > 28 80 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018D3BC117D0, 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 0x0000018D3BC17D00, 16 bytes long.
Data: < Á; > 00 80 C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018D3BC118F0, 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 0x0000018D3BC17170, 16 bytes long.
Data: <H Á; > 48 7F C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018D3BC17300, 16 bytes long.
Data: < Á; > 20 7F C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018D3BC17030, 16 bytes long.
Data: <ø~Á; > F8 7E C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018D3BC170D0, 16 bytes long.
Data: <Ð~Á; > D0 7E C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018D3BC17850, 16 bytes long.
Data: <¨~Á; > A8 7E C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018D3BC17C10, 16 bytes long.
Data: < ~Á; > 80 7E C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018D3BC17580, 16 bytes long.
Data: <@mÁ; > 40 6D C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018D3BC16D40, 40 bytes long.
Data: < uÁ; pä = > 80 75 C1 3B 8D 01 00 00 70 E4 8D 3D 8D 01 00 00
{261} normal block at 0x0000018D3BC17670, 16 bytes long.
Data: <`~Á; > 60 7E C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018D3BC17AD0, 16 bytes long.
Data: <8~Á; > 38 7E C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000018D3BC11FB0, 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 0x0000018D3BC17CB0, 16 bytes long.
Data: < ~Á; > 10 7E C1 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018D3BC17E10, 992 bytes long.
Data: <°|Á; ° Á; > B0 7C C1 3B 8D 01 00 00 B0 1F C1 3B 8D 01 00 00
{93} normal block at 0x0000018D3BC112F0, 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 0x0000018D3BC0C4C0, 16 bytes long.
Data: < À; > 10 02 C0 3B 8D 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000018D3BC00210, 40 bytes long.
Data: <ÀÄÀ; ð Á; > C0 C4 C0 3B 8D 01 00 00 F0 12 C1 3B 8D 01 00 00
{70} normal block at 0x0000018D3BC0C330, 16 bytes long.
Data: < êÎËö > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018D3BC0C2E0, 16 bytes long.
Data: <@éÎËö > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018D3BC0C3D0, 16 bytes long.
Data: <øWËËö > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018D3BC0C290, 16 bytes long.
Data: <ØWËËö > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018D3BC0C880, 16 bytes long.
Data: <P ËËö > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018D3BC0CAB0, 16 bytes long.
Data: <0 ËËö > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018D3BC0CA10, 16 bytes long.
Data: <à ËËö > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018D3BC0BED0, 16 bytes long.
Data: < ËËö > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018D3BC0C7E0, 16 bytes long.
Data: <p ËËö > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018D3BC0C420, 16 bytes long.
Data: < ÀÉËö > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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