Task 38643625
| Name | shp2_A17_A19_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0834_3 |
| Workunit | 31589678 |
| Created | 7 May 2026, 16:32:22 UTC |
| Sent | 7 May 2026, 16:32:30 UTC |
| Report deadline | 12 May 2026, 16:32:30 UTC |
| Received | 7 May 2026, 17:29:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 591854 |
| Run time | 54 min 33 sec |
| CPU time | 50 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,133.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 768.84 MB |
| Peak swap size | 4.06 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:35:00 (16452): wrapper (7.9.26016): starting
09:35:00 (16452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
09:35:03 (16452): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:35:03 (16452): 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 'D:\S0_4_Boinc-Ssd_mp_80GB\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 'D:\S0_4_Boinc-Ssd_mp_80GB\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 "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\S0_4_Boinc-Ssd_mp_80GB\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
10:27:41 (16452): C:/Windows/system32/cmd.exe exited; CPU time 3033.437500
10:27:41 (16452): app exit status: 0x16
10:27:41 (16452): called boinc_finish(195)
0 bytes in 0 Free Blocks.
476 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: 39529715 bytes.
Dumping objects ->
{3835273} normal block at 0x000001C62BB47690, 64 bytes long.
Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835262} normal block at 0x000001C629EB6740, 48 bytes long.
Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835251} normal block at 0x000001C629EB6BA0, 48 bytes long.
Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E
{3835240} normal block at 0x000001C629EB6B30, 48 bytes long.
Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835229} normal block at 0x000001C629EB6C80, 48 bytes long.
Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42
{3835198} normal block at 0x000001C62BB46A10, 64 bytes long.
Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{3835187} normal block at 0x000001C629E0CD90, 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) : {3835184} normal block at 0x000001C629DDBC00, 8 bytes long.
Data: < &*Æ > 00 00 26 2A C6 01 00 00
{3834577} normal block at 0x000001C629E0D470, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833987} normal block at 0x000001C629DDBF70, 8 bytes long.
Data: <ÐXº+Æ > D0 58 BA 2B C6 01 00 00
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001C629DE2D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x000001C629DD7C10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{309} normal block at 0x000001C629DE7EE0, 16 bytes long.
Data: < †Þ)Æ > 88 86 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001C629DE7580, 16 bytes long.
Data: <`†Þ)Æ > 60 86 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001C629DDFE40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{306} normal block at 0x000001C629DE7C60, 16 bytes long.
Data: <8†Þ)Æ > 38 86 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001C629DE74E0, 16 bytes long.
Data: < †Þ)Æ > 10 86 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001C629DE81B0, 16 bytes long.
Data: <è…Þ)Æ > E8 85 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001C629DE7E40, 16 bytes long.
Data: <À…Þ)Æ > C0 85 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001C629DE5C20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{301} normal block at 0x000001C629DE7FD0, 16 bytes long.
Data: <È Ý)Æ > C8 02 DD 29 C6 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C629DDFBA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{299} normal block at 0x000001C629DE78A0, 16 bytes long.
Data: <  Ý)Æ > A0 02 DD 29 C6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C629DE7530, 16 bytes long.
Data: <x Ý)Æ > 78 02 DD 29 C6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C629DE73F0, 16 bytes long.
Data: <P Ý)Æ > 50 02 DD 29 C6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C629DE7C10, 16 bytes long.
Data: <( Ý)Æ > 28 02 DD 29 C6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C629DE7DA0, 16 bytes long.
Data: < Ý)Æ > 00 02 DD 29 C6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C629DE8070, 16 bytes long.
Data: <Ø Ý)Æ > D8 01 DD 29 C6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C629DE02C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{291} normal block at 0x000001C629DE80C0, 16 bytes long.
Data: <° Ý)Æ > B0 01 DD 29 C6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C629DD01B0, 320 bytes long.
Data: <À Þ)Æ À Þ)Æ > C0 80 DE 29 C6 01 00 00 C0 02 DE 29 C6 01 00 00
{289} normal block at 0x000001C629DE7990, 16 bytes long.
Data: < …Þ)Æ > A0 85 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C629DE7940, 16 bytes long.
Data: <x…Þ)Æ > 78 85 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C629DDFAE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{286} normal block at 0x000001C629DE7B70, 16 bytes long.
Data: <P…Þ)Æ > 50 85 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C629DE0080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{284} normal block at 0x000001C629DE7850, 16 bytes long.
Data: < „Þ)Æ > 98 84 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C629DE7490, 16 bytes long.
Data: <p„Þ)Æ > 70 84 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C629DE76C0, 16 bytes long.
Data: <H„Þ)Æ > 48 84 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C629DE7F80, 16 bytes long.
Data: < „Þ)Æ > 20 84 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C629DE7B20, 16 bytes long.
Data: <øƒÞ)Æ > F8 83 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C629DE7BC0, 16 bytes long.
Data: <ЃÞ)Æ > D0 83 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C629DE7800, 16 bytes long.
Data: <@[Þ)Æ > 40 5B DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C629DE5B40, 40 bytes long.
Data: < xÞ)Æ j´+Æ > 00 78 DE 29 C6 01 00 00 10 6A B4 2B C6 01 00 00
{275} normal block at 0x000001C629DE7D50, 16 bytes long.
Data: <°ƒÞ)Æ > B0 83 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C629DE8020, 16 bytes long.
Data: < ƒÞ)Æ > 88 83 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C629DDFCC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{272} normal block at 0x000001C629DE78F0, 16 bytes long.
Data: <`ƒÞ)Æ > 60 83 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C629DE8360, 992 bytes long.
Data: <ðxÞ)Æ ÀüÝ)Æ > F0 78 DE 29 C6 01 00 00 C0 FC DD 29 C6 01 00 00
{107} normal block at 0x000001C629DDFA20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{106} normal block at 0x000001C629DDC060, 16 bytes long.
Data: <àVÞ)Æ > E0 56 DE 29 C6 01 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x000001C629DE56E0, 40 bytes long.
Data: <`ÀÝ)Æ úÝ)Æ > 60 C0 DD 29 C6 01 00 00 20 FA DD 29 C6 01 00 00
{84} normal block at 0x000001C629DDC4C0, 16 bytes long.
Data: < ê9Úö > 80 EA 39 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001C629DDBBB0, 16 bytes long.
Data: <@é9Úö > 40 E9 39 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001C629DDC470, 16 bytes long.
Data: <øW6Úö > F8 57 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001C629DDC3D0, 16 bytes long.
Data: <ØW6Úö > D8 57 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001C629DDC790, 16 bytes long.
Data: <P 6Úö > 50 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001C629DDC6F0, 16 bytes long.
Data: <0 6Úö > 30 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001C629DDBE30, 16 bytes long.
Data: <à 6Úö > E0 02 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001C629DDBCF0, 16 bytes long.
Data: < 6Úö > 10 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C629DDC380, 16 bytes long.
Data: <p 6Úö > 70 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C629DDB8E0, 16 bytes long.
Data: < À4Úö > 18 C0 34 DA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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