Task 38615628

Name p38_2_A27_A26_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND3945_0
Workunit 31567926
Created 17 Apr 2026, 16:53:15 UTC
Sent 17 Apr 2026, 17:29:15 UTC
Report deadline 22 Apr 2026, 17:29:15 UTC
Received 17 Apr 2026, 21:12:15 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 625507
Run time 3 hours 39 min 6 sec
CPU time 3 hours 19 min 52 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 24,403.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.71 MB
Peak swap size 12.85 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:35:17 (9828): wrapper (7.9.26016): starting
13:35:17 (9828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
13:35:25 (9828): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:35:25 (9828): 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 'F:\ProgramData\BOINC\slots\33\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 'F:\ProgramData\BOINC\slots\33\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 "F:\ProgramData\BOINC\slots\33\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "F:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "F:\ProgramData\BOINC\slots\33\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
17:10:11 (9828): C:/Windows/system32/cmd.exe exited; CPU time 11992.484375
17:10:11 (9828): app exit status: 0x16
17:10:11 (9828): 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: 211546889 bytes.
Dumping objects ->
{3835192} normal block at 0x0000015A42476DD0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000015A42477770, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000015A42476D60, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835159} normal block at 0x0000015A42476C80, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000015A42477540, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835117} normal block at 0x0000015A4241BF80, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835104} normal block at 0x0000015A40846D90, 8 bytes long.
 Data: <  }@Z   > 00 00 7D 40 5A 01 00 00 
{3833955} normal block at 0x0000015A408467F0, 8 bytes long.
 Data: <&#176;&#135;KBZ   > B0 87 4B 42 5A 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000015A40850540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015A40835DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000015A408520C0, 16 bytes long.
 Data: <H:&#133;@Z           > 48 3A 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015A40852070, 16 bytes long.
 Data: < :&#133;@Z           > 20 3A 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015A4084C0C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000015A40852020, 16 bytes long.
 Data: <&#248;9&#133;@Z           > F8 39 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015A408522A0, 16 bytes long.
 Data: <&#208;9&#133;@Z           > D0 39 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015A40852110, 16 bytes long.
 Data: <&#168;9&#133;@Z           > A8 39 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015A40851FD0, 16 bytes long.
 Data: < 9&#133;@Z           > 80 39 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015A4084D460, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000015A40851E90, 16 bytes long.
 Data: <x]&#131;@Z           > 78 5D 83 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015A4084B460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000015A40851E40, 16 bytes long.
 Data: <P]&#131;@Z           > 50 5D 83 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015A40852200, 16 bytes long.
 Data: <(]&#131;@Z           > 28 5D 83 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015A40851DF0, 16 bytes long.
 Data: < ]&#131;@Z           > 00 5D 83 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015A40851EE0, 16 bytes long.
 Data: <&#216;\&#131;@Z           > D8 5C 83 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015A408513F0, 16 bytes long.
 Data: <&#176;\&#131;@Z           > B0 5C 83 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015A40851D50, 16 bytes long.
 Data: < \&#131;@Z           > 88 5C 83 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015A4084C1E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000015A40851C10, 16 bytes long.
 Data: <`\&#131;@Z           > 60 5C 83 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015A40835C60, 320 bytes long.
 Data: <  &#133;@Z   &#224;&#193;&#132;@Z   > 10 1C 85 40 5A 01 00 00 E0 C1 84 40 5A 01 00 00 
{273} normal block at 0x0000015A40851BC0, 16 bytes long.
 Data: <`9&#133;@Z           > 60 39 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015A40851B70, 16 bytes long.
 Data: <89&#133;@Z           > 38 39 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015A4084B520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000015A408513A0, 16 bytes long.
 Data: < 9&#133;@Z           > 10 39 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015A4084BB20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000015A40851710, 16 bytes long.
 Data: <X8&#133;@Z           > 58 38 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015A40851B20, 16 bytes long.
 Data: <08&#133;@Z           > 30 38 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015A40851AD0, 16 bytes long.
 Data: < 8&#133;@Z           > 08 38 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015A40851CB0, 16 bytes long.
 Data: <&#224;7&#133;@Z           > E0 37 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015A40851D00, 16 bytes long.
 Data: <&#184;7&#133;@Z           > B8 37 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015A40851A80, 16 bytes long.
 Data: < 7&#133;@Z           > 90 37 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015A40851F80, 16 bytes long.
 Data: <@&#213;&#132;@Z           > 40 D5 84 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015A4084D540, 40 bytes long.
 Data: <  &#133;@Z    &#191;ABZ   > 80 1F 85 40 5A 01 00 00 80 BF 41 42 5A 01 00 00 
{259} normal block at 0x0000015A40851990, 16 bytes long.
 Data: <p7&#133;@Z           > 70 37 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015A40851A30, 16 bytes long.
 Data: <H7&#133;@Z           > 48 37 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015A4084BAC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000015A40851DA0, 16 bytes long.
 Data: < 7&#133;@Z           > 20 37 85 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015A40853720, 992 bytes long.
 Data: <&#160; &#133;@Z   &#192;&#186;&#132;@Z   > A0 1D 85 40 5A 01 00 00 C0 BA 84 40 5A 01 00 00 
{91} normal block at 0x0000015A4084B400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000015A40847420, 16 bytes long.
 Data: <p&#208;&#132;@Z           > 70 D0 84 40 5A 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000015A4084D070, 40 bytes long.
 Data: < t&#132;@Z    &#180;&#132;@Z   > 20 74 84 40 5A 01 00 00 00 B4 84 40 5A 01 00 00 
{68} normal block at 0x0000015A408473D0, 16 bytes long.
 Data: < &#234;&#168; &#246;           > 80 EA A8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015A40847240, 16 bytes long.
 Data: <@&#233;&#168; &#246;           > 40 E9 A8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015A408466B0, 16 bytes long.
 Data: <&#248;W&#165; &#246;           > F8 57 A5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015A40847150, 16 bytes long.
 Data: <&#216;W&#165; &#246;           > D8 57 A5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015A408471A0, 16 bytes long.
 Data: <P &#165; &#246;           > 50 04 A5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015A40846660, 16 bytes long.
 Data: <0 &#165; &#246;           > 30 04 A5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015A408467A0, 16 bytes long.
 Data: <&#224; &#165; &#246;           > E0 02 A5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015A40846C00, 16 bytes long.
 Data: <  &#165; &#246;           > 10 04 A5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015A40847100, 16 bytes long.
 Data: <p &#165; &#246;           > 70 04 A5 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015A40847380, 16 bytes long.
 Data: < &#192;&#163; &#246;           > 18 C0 A3 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra