Task 38644269
| Name | shp2_A20_A03_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3743_1 |
| Workunit | 31589688 |
| Created | 8 May 2026, 10:11:25 UTC |
| Sent | 8 May 2026, 10:11:27 UTC |
| Report deadline | 13 May 2026, 10:11:27 UTC |
| Received | 10 May 2026, 16:00:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611392 |
| Run time | 1 hours 55 min |
| CPU time | 1 hours 47 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,991.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 865.16 MB |
| Peak swap size | 2.44 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:06:04 (7136): wrapper (7.9.26016): starting
16:06:04 (7136): 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
16:06:08 (7136): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:06:08 (7136): 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
17:58:22 (7136): C:/Windows/system32/cmd.exe exited; CPU time 6449.750000
17:58:22 (7136): app exit status: 0x16
17:58:22 (7136): 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: 72842041 bytes.
Dumping objects ->
{3835194} normal block at 0x000001BBDDA0B560, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x000001BBDDA0AED0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001BBDDA0AC30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x000001BBDBE1CB40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x000001BBDBE1C910, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x000001BBDDA52860, 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) : {3835105} normal block at 0x000001BBDBE17810, 8 bytes long.
Data: < {Ý» > 00 00 7B DD BB 01 00 00
{3833963} normal block at 0x000001BBDBE17EF0, 8 bytes long.
Data: < »àÛ» > 00 BB E0 DB BB 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BBDBE22880, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BBDBE0A3B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001BBDBE23F00, 16 bytes long.
Data: <¸JâÛ» > B8 4A E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BBDBE23AA0, 16 bytes long.
Data: < JâÛ» > 90 4A E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BBDBE1E500, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001BBDBE24130, 16 bytes long.
Data: <hJâÛ» > 68 4A E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BBDBE241D0, 16 bytes long.
Data: <@JâÛ» > 40 4A E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BBDBE23A50, 16 bytes long.
Data: < JâÛ» > 18 4A E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BBDBE23E60, 16 bytes long.
Data: <ðIâÛ» > F0 49 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BBDBE1C590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001BBDBE24090, 16 bytes long.
Data: <ÈÝáÛ» > C8 DD E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BBDBE1E9E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001BBDBE23820, 16 bytes long.
Data: < ÝáÛ» > A0 DD E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BBDBE24540, 16 bytes long.
Data: <xÝáÛ» > 78 DD E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BBDBE24310, 16 bytes long.
Data: <PÝáÛ» > 50 DD E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BBDBE237D0, 16 bytes long.
Data: <(ÝáÛ» > 28 DD E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BBDBE246D0, 16 bytes long.
Data: < ÝáÛ» > 00 DD E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BBDBE23A00, 16 bytes long.
Data: <ØÜáÛ» > D8 DC E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BBDBE1E620, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001BBDBE23910, 16 bytes long.
Data: <°ÜáÛ» > B0 DC E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BBDBE1DCB0, 320 bytes long.
Data: < 9âÛ» æáÛ» > 10 39 E2 DB BB 01 00 00 20 E6 E1 DB BB 01 00 00
{277} normal block at 0x000001BBDBE23E10, 16 bytes long.
Data: <ÐIâÛ» > D0 49 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BBDBE23D20, 16 bytes long.
Data: <¨IâÛ» > A8 49 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BBDBE1E1A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001BBDBE24040, 16 bytes long.
Data: < IâÛ» > 80 49 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BBDBE1E560, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001BBDBE23870, 16 bytes long.
Data: <ÈHâÛ» > C8 48 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BBDBE23F50, 16 bytes long.
Data: < HâÛ» > A0 48 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BBDBE242C0, 16 bytes long.
Data: <xHâÛ» > 78 48 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BBDBE24270, 16 bytes long.
Data: <PHâÛ» > 50 48 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BBDBE24180, 16 bytes long.
Data: <(HâÛ» > 28 48 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BBDBE23C80, 16 bytes long.
Data: < HâÛ» > 00 48 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BBDBE23CD0, 16 bytes long.
Data: <ÐÊáÛ» > D0 CA E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BBDBE1CAD0, 40 bytes long.
Data: <Ð<âÛ» `(¥Ý» > D0 3C E2 DB BB 01 00 00 60 28 A5 DD BB 01 00 00
{263} normal block at 0x000001BBDBE239B0, 16 bytes long.
Data: <àGâÛ» > E0 47 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BBDBE23C30, 16 bytes long.
Data: <¸GâÛ» > B8 47 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BBDBE1EAA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001BBDBE243B0, 16 bytes long.
Data: < GâÛ» > 90 47 E2 DB BB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BBDBE24790, 992 bytes long.
Data: <°CâÛ»  êáÛ» > B0 43 E2 DB BB 01 00 00 A0 EA E1 DB BB 01 00 00
{95} normal block at 0x000001BBDBE1E5C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001BBDBE17680, 16 bytes long.
Data: <PÇáÛ» > 50 C7 E1 DB BB 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001BBDBE1C750, 40 bytes long.
Data: < váÛ» ÀåáÛ» > 80 76 E1 DB BB 01 00 00 C0 E5 E1 DB BB 01 00 00
{72} normal block at 0x000001BBDBE17A90, 16 bytes long.
Data: < êêÚ÷ > 80 EA EA DA F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BBDBE177C0, 16 bytes long.
Data: <@éêÚ÷ > 40 E9 EA DA F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BBDBE184E0, 16 bytes long.
Data: <øWçÚ÷ > F8 57 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BBDBE17A40, 16 bytes long.
Data: <ØWçÚ÷ > D8 57 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BBDBE17950, 16 bytes long.
Data: <P çÚ÷ > 50 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BBDBE17900, 16 bytes long.
Data: <0 çÚ÷ > 30 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BBDBE17770, 16 bytes long.
Data: <à çÚ÷ > E0 02 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BBDBE18490, 16 bytes long.
Data: < çÚ÷ > 10 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BBDBE18440, 16 bytes long.
Data: <p çÚ÷ > 70 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BBDBE17AE0, 16 bytes long.
Data: < ÀåÚ÷ > 18 C0 E5 DA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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