Task 38611631
| Name | hif2a_A29_A11_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND5896_1 |
| Workunit | 31564336 |
| Created | 15 Apr 2026, 21:42:34 UTC |
| Sent | 15 Apr 2026, 21:42:43 UTC |
| Report deadline | 20 Apr 2026, 21:42:43 UTC |
| Received | 16 Apr 2026, 23:13:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652062 |
| Run time | 3 hours 33 min 8 sec |
| CPU time | 3 hours 33 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,131.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.34 MB |
| Peak swap size | 18.59 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
21:41:16 (14264): wrapper (7.9.26016): starting
21:41:16 (14264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
21:41:17 (14264): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:41:17 (14264): 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:\Boinc\004\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:\Boinc\004\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:\Boinc\004\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\004\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
01:12:48 (14264): C:/Windows/system32/cmd.exe exited; CPU time 12788.890625
01:12:48 (14264): app exit status: 0x16
01:12:48 (14264): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 386235357 bytes.
Dumping objects ->
{3835279} normal block at 0x000001D8E4808610, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835268} normal block at 0x000001D8E6715850, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835257} normal block at 0x000001D8E67152B0, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835246} normal block at 0x000001D8E67155B0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835235} normal block at 0x000001D8E67149B0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835204} normal block at 0x000001D8E4808370, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835193} normal block at 0x000001D8E63BC840, 140 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) : {3835190} normal block at 0x000001D8E47D79C0, 8 bytes long.
Data: < wäØ > 00 00 77 E4 D8 01 00 00
{3834554} normal block at 0x000001D8E63BD540, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001D8E47D7F60, 8 bytes long.
Data: <0:ræØ > 30 3A 72 E6 D8 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D8E47E3570, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D8E47CBBA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001D8E47E4B50, 16 bytes long.
Data: <èX~äØ > E8 58 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D8E47E4AB0, 16 bytes long.
Data: <ÀX~äØ > C0 58 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D8E47DDEF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001D8E47E4FB0, 16 bytes long.
Data: < X~äØ > 98 58 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D8E47E4F10, 16 bytes long.
Data: <pX~äØ > 70 58 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D8E47E4B00, 16 bytes long.
Data: <HX~äØ > 48 58 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D8E47E46F0, 16 bytes long.
Data: < X~äØ > 20 58 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D8E47DC9D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001D8E47E4EC0, 16 bytes long.
Data: <H]|äØ > 48 5D 7C E4 D8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D8E47DE3D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001D8E47E4830, 16 bytes long.
Data: < ]|äØ > 20 5D 7C E4 D8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D8E47E48D0, 16 bytes long.
Data: <ø\|äØ > F8 5C 7C E4 D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D8E47E5190, 16 bytes long.
Data: <Ð\|äØ > D0 5C 7C E4 D8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D8E47E46A0, 16 bytes long.
Data: <¨\|äØ > A8 5C 7C E4 D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D8E47E50F0, 16 bytes long.
Data: < \|äØ > 80 5C 7C E4 D8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D8E47E5550, 16 bytes long.
Data: <X\|äØ > 58 5C 7C E4 D8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D8E47DDB90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001D8E47E5370, 16 bytes long.
Data: <0\|äØ > 30 5C 7C E4 D8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D8E47C5C30, 320 bytes long.
Data: <pS~äØ Û}äØ > 70 53 7E E4 D8 01 00 00 90 DB 7D E4 D8 01 00 00
{270} normal block at 0x000001D8E47E4880, 16 bytes long.
Data: < X~äØ > 00 58 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D8E47E4650, 16 bytes long.
Data: <ØW~äØ > D8 57 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D8E47DE6D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001D8E47E4A60, 16 bytes long.
Data: <°W~äØ > B0 57 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D8E47DE310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001D8E47E4C90, 16 bytes long.
Data: <øV~äØ > F8 56 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D8E47E5460, 16 bytes long.
Data: <ÐV~äØ > D0 56 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D8E47E4790, 16 bytes long.
Data: <¨V~äØ > A8 56 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D8E47E51E0, 16 bytes long.
Data: < V~äØ > 80 56 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D8E47E5000, 16 bytes long.
Data: <XV~äØ > 58 56 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D8E47E4BA0, 16 bytes long.
Data: <0V~äØ > 30 56 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D8E47E5050, 16 bytes long.
Data: <`É}äØ > 60 C9 7D E4 D8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D8E47DC960, 40 bytes long.
Data: <PP~äØ pƒ äØ > 50 50 7E E4 D8 01 00 00 70 83 80 E4 D8 01 00 00
{256} normal block at 0x000001D8E47E49C0, 16 bytes long.
Data: < V~äØ > 10 56 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D8E47E5500, 16 bytes long.
Data: <èU~äØ > E8 55 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D8E47DDAD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001D8E47E5410, 16 bytes long.
Data: <ÀU~äØ > C0 55 7E E4 D8 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001D8E47E55C0, 992 bytes long.
Data: < T~äØ ÐÚ}äØ > 10 54 7E E4 D8 01 00 00 D0 DA 7D E4 D8 01 00 00
{88} normal block at 0x000001D8E47DE5B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001D8E47D8320, 16 bytes long.
Data: <@Ã}äØ > 40 C3 7D E4 D8 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001D8E47DC340, 40 bytes long.
Data: < ƒ}äØ °å}äØ > 20 83 7D E4 D8 01 00 00 B0 E5 7D E4 D8 01 00 00
{65} normal block at 0x000001D8E47D7830, 16 bytes long.
Data: < ê¦ö > 80 EA C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D8E47D7CE0, 16 bytes long.
Data: <@é¦ö > 40 E9 C2 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D8E47D7D30, 16 bytes long.
Data: <øW¿¦ö > F8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D8E47D7740, 16 bytes long.
Data: <ØW¿¦ö > D8 57 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D8E47D7F10, 16 bytes long.
Data: <P ¿¦ö > 50 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D8E47D7970, 16 bytes long.
Data: <0 ¿¦ö > 30 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D8E47D8280, 16 bytes long.
Data: <à ¿¦ö > E0 02 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D8E47D7B00, 16 bytes long.
Data: < ¿¦ö > 10 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D8E47D7A60, 16 bytes long.
Data: <p ¿¦ö > 70 04 BF A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001D8E47D7E70, 16 bytes long.
Data: < À½¦ö > 18 C0 BD A6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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