Task 38611037
| Name | p38_A21_A31_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND9182_0 |
| Workunit | 31563834 |
| Created | 15 Apr 2026, 15:18:27 UTC |
| Sent | 15 Apr 2026, 15:18:41 UTC |
| Report deadline | 20 Apr 2026, 15:18:41 UTC |
| Received | 15 Apr 2026, 16:41:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 553519 |
| Run time | 37 min 13 sec |
| CPU time | 37 min 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,653.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 618.48 MB |
| Peak swap size | 12.74 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
18:01:16 (30808): wrapper (7.9.26016): starting
18:01:16 (30808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A31_0.pdb
QB_A21_A31_0.xml
QB_A21_A31.inpcrd
QB_A21_A31_input.yaml
QB_A21_A31.pdb
QB_A21_A31.prmtop
QB_A21_A31_sys.xml
run.bat
run.sh
18:01:19 (30808): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:01:19 (30808): 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
18:38:42 (30808): C:/Windows/system32/cmd.exe exited; CPU time 2233.375000
18:38:42 (30808): app exit status: 0x16
18:38:42 (30808): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 37604455 bytes.
Dumping objects ->
{3835291} normal block at 0x000002C197490D10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x000002C197490B50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000002C1974912C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835258} normal block at 0x000002C197490D80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000002C197491090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835216} normal block at 0x000002C19753BCF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000002C197624640, 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) : {3835202} normal block at 0x000002C1957A7F40, 8 bytes long.
Data: < r•Á > 00 00 72 95 C1 02 00 00
{3834560} normal block at 0x000002C197624980, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000002C1957A7A90, 8 bytes long.
Data: <°'Q—Á > B0 27 51 97 C1 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002C1957B14E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C19579AF10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000002C1957B2B10, 16 bytes long.
Data: < <{•Á > 08 3C 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C1957B2CA0, 16 bytes long.
Data: <à;{•Á > E0 3B 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C1957ADDF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000002C1957B2700, 16 bytes long.
Data: <¸;{•Á > B8 3B 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C1957B3100, 16 bytes long.
Data: < ;{•Á > 90 3B 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C1957B26B0, 16 bytes long.
Data: <h;{•Á > 68 3B 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C1957B2750, 16 bytes long.
Data: <@;{•Á > 40 3B 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C1957AC5B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002C1957B30B0, 16 bytes long.
Data: < ¿y•Á > 88 BF 79 95 C1 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C1957ADCD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002C1957B2DE0, 16 bytes long.
Data: <`¿y•Á > 60 BF 79 95 C1 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C1957B2660, 16 bytes long.
Data: <8¿y•Á > 38 BF 79 95 C1 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C1957B2C50, 16 bytes long.
Data: < ¿y•Á > 10 BF 79 95 C1 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C1957B3060, 16 bytes long.
Data: <è¾y•Á > E8 BE 79 95 C1 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C1957B3010, 16 bytes long.
Data: <À¾y•Á > C0 BE 79 95 C1 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C1957B31A0, 16 bytes long.
Data: < ¾y•Á > 98 BE 79 95 C1 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C1957AE5D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002C1957B2570, 16 bytes long.
Data: <p¾y•Á > 70 BE 79 95 C1 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C19579BE70, 320 bytes long.
Data: <p%{•Á Ðåz•Á > 70 25 7B 95 C1 02 00 00 D0 E5 7A 95 C1 02 00 00
{271} normal block at 0x000002C1957B27A0, 16 bytes long.
Data: < ;{•Á > 20 3B 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C1957B3470, 16 bytes long.
Data: <ø:{•Á > F8 3A 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C1957AE750, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002C1957B3420, 16 bytes long.
Data: <Ð:{•Á > D0 3A 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C1957AE810, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002C1957B28E0, 16 bytes long.
Data: < :{•Á > 18 3A 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C1957B2FC0, 16 bytes long.
Data: <ð9{•Á > F0 39 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C1957B29D0, 16 bytes long.
Data: <È9{•Á > C8 39 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C1957B2890, 16 bytes long.
Data: < 9{•Á > A0 39 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C1957B2A70, 16 bytes long.
Data: <x9{•Á > 78 39 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C1957B3380, 16 bytes long.
Data: <P9{•Á > 50 39 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C1957B3290, 16 bytes long.
Data: < Éz•Á > A0 C9 7A 95 C1 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002C1957AC9A0, 40 bytes long.
Data: < 2{•Á ð¼S—Á > 90 32 7B 95 C1 02 00 00 F0 BC 53 97 C1 02 00 00
{257} normal block at 0x000002C1957B2F70, 16 bytes long.
Data: <09{•Á > 30 39 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002C1957B2F20, 16 bytes long.
Data: < 9{•Á > 08 39 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002C1957AEB10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002C1957B2980, 16 bytes long.
Data: <à8{•Á > E0 38 7B 95 C1 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002C1957B38E0, 992 bytes long.
Data: < ){•Á ëz•Á > 80 29 7B 95 C1 02 00 00 10 EB 7A 95 C1 02 00 00
{89} normal block at 0x000002C1957ADD90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002C1957A7A40, 16 bytes long.
Data: < Çz•Á > 00 C7 7A 95 C1 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002C1957AC700, 40 bytes long.
Data: <@zz•Á Ýz•Á > 40 7A 7A 95 C1 02 00 00 90 DD 7A 95 C1 02 00 00
{66} normal block at 0x000002C1957A82B0, 16 bytes long.
Data: < ê l÷ > 80 EA 01 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C1957A7AE0, 16 bytes long.
Data: <@é l÷ > 40 E9 01 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C1957A79A0, 16 bytes long.
Data: <øWþk÷ > F8 57 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C1957A7950, 16 bytes long.
Data: <ØWþk÷ > D8 57 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C1957A7EF0, 16 bytes long.
Data: <P þk÷ > 50 04 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C1957A7900, 16 bytes long.
Data: <0 þk÷ > 30 04 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002C1957A78B0, 16 bytes long.
Data: <à þk÷ > E0 02 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002C1957A8030, 16 bytes long.
Data: < þk÷ > 10 04 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002C1957A7FE0, 16 bytes long.
Data: <p þk÷ > 70 04 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002C1957A7860, 16 bytes long.
Data: < Àük÷ > 18 C0 FC 6B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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