Task 38644666
| Name | shp2_A05_A25_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2241_6 |
| Workunit | 31589610 |
| Created | 9 May 2026, 5:27:29 UTC |
| Sent | 9 May 2026, 5:27:34 UTC |
| Report deadline | 14 May 2026, 5:27:34 UTC |
| Received | 9 May 2026, 9:32:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 485535 |
| Run time | 7 min 27 sec |
| CPU time | 5 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,201.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 695.07 MB |
| Peak swap size | 2.48 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie moze uruchomic (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:25:52 (17200): wrapper (7.9.26016): starting
11:25:52 (17200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
11:25:55 (17200): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:25:55 (17200): 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.
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
11:31:42 (17200): C:/Windows/system32/cmd.exe exited; CPU time 317.296875
11:31:42 (17200): app exit status: 0x16
11:31:42 (17200): 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: 4395401 bytes.
Dumping objects ->
{3835180} normal block at 0x000001F4383F0CE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x000001F4383F0EA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x000001F4383F1990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835147} normal block at 0x000001F4383F0C00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x000001F4383F13E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835105} normal block at 0x000001F438553C30, 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) : {3835092} normal block at 0x000001F436A764B0, 8 bytes long.
Data: < ž6ô > 00 00 9E 36 F4 01 00 00
{3833947} normal block at 0x000001F436A76FA0, 8 bytes long.
Data: <P ^8ô > 50 18 5E 38 F4 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F436A818F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F436A6A780, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001F436A830B0, 16 bytes long.
Data: <(;¨6ô > 28 3B A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F436A83060, 16 bytes long.
Data: < ;¨6ô > 00 3B A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F436A7CF20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001F436A83650, 16 bytes long.
Data: <Ø:¨6ô > D8 3A A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F436A82F70, 16 bytes long.
Data: <°:¨6ô > B0 3A A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F436A83740, 16 bytes long.
Data: < :¨6ô > 88 3A A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F436A82F20, 16 bytes long.
Data: <`:¨6ô > 60 3A A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F436A7B020, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001F436A82A20, 16 bytes long.
Data: <Ø[¦6ô > D8 5B A6 36 F4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F436A7C1A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001F436A82E80, 16 bytes long.
Data: <°[¦6ô > B0 5B A6 36 F4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F436A82BB0, 16 bytes long.
Data: < [¦6ô > 88 5B A6 36 F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F436A829D0, 16 bytes long.
Data: <`[¦6ô > 60 5B A6 36 F4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F436A83560, 16 bytes long.
Data: <8[¦6ô > 38 5B A6 36 F4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F436A83420, 16 bytes long.
Data: < [¦6ô > 10 5B A6 36 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F436A836F0, 16 bytes long.
Data: <èZ¦6ô > E8 5A A6 36 F4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F436A7C320, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001F436A82DE0, 16 bytes long.
Data: <ÀZ¦6ô > C0 5A A6 36 F4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F436A65AC0, 320 bytes long.
Data: <à-¨6ô ç6ô > E0 2D A8 36 F4 01 00 00 20 C3 A7 36 F4 01 00 00
{269} normal block at 0x000001F436A82D90, 16 bytes long.
Data: <@:¨6ô > 40 3A A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F436A82B10, 16 bytes long.
Data: < :¨6ô > 18 3A A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F436A7CD40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001F436A83010, 16 bytes long.
Data: <ð9¨6ô > F0 39 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F436A7C2C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001F436A82CF0, 16 bytes long.
Data: <89¨6ô > 38 39 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F436A82CA0, 16 bytes long.
Data: < 9¨6ô > 10 39 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F436A833D0, 16 bytes long.
Data: <è8¨6ô > E8 38 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F436A831F0, 16 bytes long.
Data: <À8¨6ô > C0 38 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F436A82C50, 16 bytes long.
Data: < 8¨6ô > 98 38 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F436A83510, 16 bytes long.
Data: <p8¨6ô > 70 38 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F436A82D40, 16 bytes long.
Data: < ´§6ô > 80 B4 A7 36 F4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F436A7B480, 40 bytes long.
Data: <@-¨6ô 0<U8ô > 40 2D A8 36 F4 01 00 00 30 3C 55 38 F4 01 00 00
{255} normal block at 0x000001F436A82B60, 16 bytes long.
Data: <P8¨6ô > 50 38 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F436A834C0, 16 bytes long.
Data: <(8¨6ô > 28 38 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F436A7CDA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001F436A83330, 16 bytes long.
Data: < 8¨6ô > 00 38 A8 36 F4 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001F436A83800, 992 bytes long.
Data: <03¨6ô  Í§6ô > 30 33 A8 36 F4 01 00 00 A0 CD A7 36 F4 01 00 00
{87} normal block at 0x000001F436A7C920, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001F436A769B0, 16 bytes long.
Data: <°¯§6ô > B0 AF A7 36 F4 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001F436A7AFB0, 40 bytes long.
Data: <°i§6ô ɧ6ô > B0 69 A7 36 F4 01 00 00 20 C9 A7 36 F4 01 00 00
{64} normal block at 0x000001F436A76460, 16 bytes long.
Data: < ê’Ó÷ > 80 EA 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F436A76F00, 16 bytes long.
Data: <@é’Ó÷ > 40 E9 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F436A76870, 16 bytes long.
Data: <øWÓ÷ > F8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F436A763C0, 16 bytes long.
Data: <ØWÓ÷ > D8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F436A76410, 16 bytes long.
Data: <P Ó÷ > 50 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F436A76FF0, 16 bytes long.
Data: <0 Ó÷ > 30 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F436A76690, 16 bytes long.
Data: <à Ó÷ > E0 02 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F436A765A0, 16 bytes long.
Data: < Ó÷ > 10 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F436A76280, 16 bytes long.
Data: <p Ó÷ > 70 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F436A76370, 16 bytes long.
Data: < ÀÓ÷ > 18 C0 8D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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