Task 38607773
| Name | MCL1_A34_A04_r0_4-QUICO_ATM_OpenFF_MCL1-1-6-RND2240_0 |
| Workunit | 31561214 |
| Created | 14 Apr 2026, 13:42:12 UTC |
| Sent | 14 Apr 2026, 13:42:15 UTC |
| Report deadline | 19 Apr 2026, 13:42:15 UTC |
| Received | 17 Apr 2026, 9:01:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644404 |
| Run time | 1 hours 41 min 15 sec |
| CPU time | 1 hours 37 min 51 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,495.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.96 MB |
| Peak swap size | 6.57 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:46:58 (36500): wrapper (7.9.26016): starting
08:46:58 (36500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
08:46:59 (36500): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:46:59 (36500): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835295} normal block at 0x000001D4E2C5F190, 8 bytes long.
Data: < > 00 00 02 E3 D4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833976} normal block at 0x000001D4E49C8340, 1080 bytes long.
Data: < k > 14 6B 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001D4E2C56580, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
03:00:00 (37460): wrapper (7.9.26016): starting
03:00:00 (37460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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
03:59:11 (37460): C:/Windows/system32/cmd.exe exited; CPU time 3458.031250
03:59:11 (37460): app exit status: 0x16
03:59:11 (37460): 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: 80551026 bytes.
Dumping objects ->
{1720} normal block at 0x000001EC20C611B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1709} normal block at 0x000001EC20C610D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1698} normal block at 0x000001EC20C61610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1687} normal block at 0x000001EC20C61530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1676} normal block at 0x000001EC20C613E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1645} normal block at 0x000001EC20C4FD40, 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) : {1632} normal block at 0x000001EC20C67170, 8 bytes long.
Data: < > 00 00 BE 20 EC 01 00 00
{314} normal block at 0x000001EC20C66D10, 8 bytes long.
Data: < { > 00 7B C6 20 EC 01 00 00
{305} normal block at 0x000001EC20C52EF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{304} normal block at 0x000001EC20C66DB0, 16 bytes long.
Data: < z > 08 7A C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001EC20C66D60, 16 bytes long.
Data: < y > E0 79 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001EC20C604D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{301} normal block at 0x000001EC20C66CC0, 16 bytes long.
Data: < y > B8 79 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001EC20C67260, 16 bytes long.
Data: < y > 90 79 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001EC20C67530, 16 bytes long.
Data: <hy > 68 79 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EC20C66810, 16 bytes long.
Data: <@y > 40 79 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EC20C616F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{296} normal block at 0x000001EC20C67440, 16 bytes long.
Data: < > B8 F8 C4 20 EC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EC20C60A10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{294} normal block at 0x000001EC20C67210, 16 bytes long.
Data: < > 90 F8 C4 20 EC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EC20C66720, 16 bytes long.
Data: <h > 68 F8 C4 20 EC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EC20C66FE0, 16 bytes long.
Data: <@ > 40 F8 C4 20 EC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EC20C66C20, 16 bytes long.
Data: < > 18 F8 C4 20 EC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EC20C66BD0, 16 bytes long.
Data: < > F0 F7 C4 20 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EC20C66C70, 16 bytes long.
Data: < > C8 F7 C4 20 EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EC20C60290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{286} normal block at 0x000001EC20C67350, 16 bytes long.
Data: < > A0 F7 C4 20 EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EC20C4F7A0, 320 bytes long.
Data: <Ps > 50 73 C6 20 EC 01 00 00 90 02 C6 20 EC 01 00 00
{284} normal block at 0x000001EC20C669F0, 16 bytes long.
Data: < y > 20 79 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EC20C66F40, 16 bytes long.
Data: < x > F8 78 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EC20C60B90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{281} normal block at 0x000001EC20C669A0, 16 bytes long.
Data: < x > D0 78 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EC20C60E90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{279} normal block at 0x000001EC20C673F0, 16 bytes long.
Data: < x > 18 78 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EC20C67670, 16 bytes long.
Data: < w > F0 77 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EC20C67620, 16 bytes long.
Data: < w > C8 77 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EC20C667C0, 16 bytes long.
Data: < w > A0 77 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EC20C668B0, 16 bytes long.
Data: <xw > 78 77 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EC20C66900, 16 bytes long.
Data: <Pw > 50 77 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EC20C67030, 16 bytes long.
Data: <` > 60 10 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EC20C61060, 40 bytes long.
Data: <0p @ > 30 70 C6 20 EC 01 00 00 40 FD C4 20 EC 01 00 00
{270} normal block at 0x000001EC20C66AE0, 16 bytes long.
Data: <0w > 30 77 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EC20C66EF0, 16 bytes long.
Data: < w > 08 77 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EC20C60AD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{267} normal block at 0x000001EC20C66B30, 16 bytes long.
Data: < v > E0 76 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EC20C676E0, 992 bytes long.
Data: <0k > 30 6B C6 20 EC 01 00 00 D0 0A C6 20 EC 01 00 00
{102} normal block at 0x000001EC20C600B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{101} normal block at 0x000001EC20C5EB10, 16 bytes long.
Data: <p > 70 13 C6 20 EC 01 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x000001EC20C61370, 40 bytes long.
Data: < > 10 EB C5 20 EC 01 00 00 B0 00 C6 20 EC 01 00 00
{79} normal block at 0x000001EC20C5DD50, 16 bytes long.
Data: < > 80 EA 03 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001EC20C5E840, 16 bytes long.
Data: <@ > 40 E9 03 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001EC20C5E200, 16 bytes long.
Data: < W > F8 57 00 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001EC20C5E520, 16 bytes long.
Data: < W > D8 57 00 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001EC20C5EA20, 16 bytes long.
Data: <P > 50 04 00 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001EC20C5ECA0, 16 bytes long.
Data: <0 > 30 04 00 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001EC20C5E070, 16 bytes long.
Data: < > E0 02 00 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001EC20C5E890, 16 bytes long.
Data: < > 10 04 00 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EC20C5DDA0, 16 bytes long.
Data: <p > 70 04 00 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EC20C5E3E0, 16 bytes long.
Data: < > 18 C0 FE 10 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra