Task 38622310
| Name | MCL1_A35_A29_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND3320_1 |
| Workunit | 31570904 |
| Created | 20 Apr 2026, 16:27:02 UTC |
| Sent | 20 Apr 2026, 16:27:05 UTC |
| Report deadline | 25 Apr 2026, 16:27:05 UTC |
| Received | 20 Apr 2026, 18:34:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615825 |
| Run time | 1 hours 0 min 6 sec |
| CPU time | 58 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,910.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.99 MB |
| Peak swap size | 6.66 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:33:19 (43968): wrapper (7.9.26016): starting
01:33:19 (43968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
01:33:20 (43968): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:33:20 (43968): 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
02:33:13 (43968): C:/Windows/system32/cmd.exe exited; CPU time 3524.187500
02:33:13 (43968): app exit status: 0x16
02:33:13 (43968): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 75122173 bytes.
Dumping objects ->
{3835790} normal block at 0x000002814BF61A20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835779} normal block at 0x000002814BF62040, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835768} normal block at 0x000002814BF61F60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835757} normal block at 0x000002814BF622E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835746} normal block at 0x000002814A1B87E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835715} normal block at 0x000002814BECAE50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835704} normal block at 0x000002814BDF0810, 160 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) : {3835701} normal block at 0x000002814A1AC340, 8 bytes long.
Data: < dJ > 00 00 64 4A 81 02 00 00
{3834819} normal block at 0x000002814BDF0F10, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000002814A1ACFC0, 8 bytes long.
Data: <ÐæÓK > D0 E6 D3 4B 81 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002814A1A4210, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002814A1A5B30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002814A1B9950, 16 bytes long.
Data: <¨  J > A8 A0 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002814A1B96D0, 16 bytes long.
Data: <   J > 80 A0 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002814A1B25D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002814A1B9B30, 16 bytes long.
Data: <X  J > 58 A0 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002814A1B9A90, 16 bytes long.
Data: <0  J > 30 A0 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002814A1B9040, 16 bytes long.
Data: <   J > 08 A0 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002814A1B9540, 16 bytes long.
Data: <àŸ J > E0 9F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002814A1B8620, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002814A1B9630, 16 bytes long.
Data: <HP J > 48 50 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002814A1B3410, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002814A1B94A0, 16 bytes long.
Data: < P J > 20 50 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002814A1B9450, 16 bytes long.
Data: <øO J > F8 4F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002814A1B9400, 16 bytes long.
Data: <ÐO J > D0 4F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002814A1B8F00, 16 bytes long.
Data: <¨O J > A8 4F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002814A1B9360, 16 bytes long.
Data: < O J > 80 4F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002814A1B93B0, 16 bytes long.
Data: <XO J > 58 4F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002814A1B3350, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002814A1B8EB0, 16 bytes long.
Data: <0O J > 30 4F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002814A1B4F30, 320 bytes long.
Data: <°Ž J P3 J > B0 8E 1B 4A 81 02 00 00 50 33 1B 4A 81 02 00 00
{279} normal block at 0x000002814A1B9CC0, 16 bytes long.
Data: <ÀŸ J > C0 9F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002814A1B8FA0, 16 bytes long.
Data: < Ÿ J > 98 9F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002814A1B2E70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002814A1B9900, 16 bytes long.
Data: <pŸ J > 70 9F 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002814A1B2E10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002814A1B99F0, 16 bytes long.
Data: <¸ž J > B8 9E 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002814A1B8DC0, 16 bytes long.
Data: < ž J > 90 9E 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002814A1B9B80, 16 bytes long.
Data: <hž J > 68 9E 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002814A1B98B0, 16 bytes long.
Data: <@ž J > 40 9E 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002814A1B92C0, 16 bytes long.
Data: < ž J > 18 9E 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002814A1B9A40, 16 bytes long.
Data: <ð J > F0 9D 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002814A1B9D10, 16 bytes long.
Data: < ‰ J > A0 89 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002814A1B89A0, 40 bytes long.
Data: < J P®ìK > 10 9D 1B 4A 81 02 00 00 50 AE EC 4B 81 02 00 00
{265} normal block at 0x000002814A1B9BD0, 16 bytes long.
Data: <Ð J > D0 9D 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002814A1B9310, 16 bytes long.
Data: <¨ J > A8 9D 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002814A1B2DB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002814A1B9270, 16 bytes long.
Data: < J > 80 9D 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002814A1B9D80, 992 bytes long.
Data: <p’ J °- J > 70 92 1B 4A 81 02 00 00 B0 2D 1B 4A 81 02 00 00
{97} normal block at 0x000002814A1B3230, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002814A1AC980, 16 bytes long.
Data: <°… J > B0 85 1B 4A 81 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002814A1B85B0, 40 bytes long.
Data: < É J 02 J > 80 C9 1A 4A 81 02 00 00 30 32 1B 4A 81 02 00 00
{74} normal block at 0x000002814A1ACB10, 16 bytes long.
Data: < êï ÷ > 80 EA EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002814A1ACCF0, 16 bytes long.
Data: <@éï ÷ > 40 E9 EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002814A1AC660, 16 bytes long.
Data: <øWì ÷ > F8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002814A1AC520, 16 bytes long.
Data: <ØWì ÷ > D8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002814A1AC930, 16 bytes long.
Data: <P ì ÷ > 50 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002814A1ACED0, 16 bytes long.
Data: <0 ì ÷ > 30 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002814A1AC8E0, 16 bytes long.
Data: <à ì ÷ > E0 02 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002814A1ACAC0, 16 bytes long.
Data: < ì ÷ > 10 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002814A1ACD90, 16 bytes long.
Data: <p ì ÷ > 70 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002814A1AC3E0, 16 bytes long.
Data: < Àê ÷ > 18 C0 EA 01 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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