Task 38643328

Name shp2_A21_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0702_3
Workunit 31589728
Created 7 May 2026, 12:26:56 UTC
Sent 7 May 2026, 12:26:59 UTC
Report deadline 12 May 2026, 12:26:59 UTC
Received 7 May 2026, 13:06:34 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 535048
Run time 6 min 18 sec
CPU time 4 min 32 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 773.54 MB
Peak swap size 13.17 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:55:09 (21624): wrapper (7.9.26016): starting
05:55:09 (21624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
05:55:11 (21624): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:55:11 (21624): 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
06:00:20 (21624): C:/Windows/system32/cmd.exe exited; CPU time 272.703125
06:00:20 (21624): app exit status: 0x16
06:00:20 (21624): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 4056829 bytes.
Dumping objects ->
{3835316} normal block at 0x00000275DDC75560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000275DDC75410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x00000275DDC756B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x00000275DDC751E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x00000275DDC75090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x00000275DF8B5FE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000275DF8CE470, 102 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) : {3835227} normal block at 0x00000275DDC6D5E0, 8 bytes long.
 Data: <  &#192;&#221;u   > 00 00 C0 DD 75 02 00 00 
{3834576} normal block at 0x00000275DF8CEF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000275DDC6DEF0, 8 bytes long.
 Data: <@J&#145;&#223;u   > 40 4A 91 DF 75 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000275DDC610A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000275DDC61AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000275DDC762F0, 16 bytes long.
 Data: < k&#199;&#221;u           > 88 6B C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000275DDC75EE0, 16 bytes long.
 Data: <`k&#199;&#221;u           > 60 6B C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000275DDC70C20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000275DDC758F0, 16 bytes long.
 Data: <8k&#199;&#221;u           > 38 6B C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000275DDC76070, 16 bytes long.
 Data: < k&#199;&#221;u           > 10 6B C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000275DDC765C0, 16 bytes long.
 Data: <&#232;j&#199;&#221;u           > E8 6A C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000275DDC76020, 16 bytes long.
 Data: <&#192;j&#199;&#221;u           > C0 6A C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000275DDC75720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000275DDC761B0, 16 bytes long.
 Data: < &#243;&#197;&#221;u           > 08 F3 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000275DDC70C80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000275DDC76570, 16 bytes long.
 Data: <&#224;&#242;&#197;&#221;u           > E0 F2 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000275DDC76390, 16 bytes long.
 Data: <&#184;&#242;&#197;&#221;u           > B8 F2 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000275DDC75C10, 16 bytes long.
 Data: < &#242;&#197;&#221;u           > 90 F2 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000275DDC75FD0, 16 bytes long.
 Data: <h&#242;&#197;&#221;u           > 68 F2 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000275DDC75DA0, 16 bytes long.
 Data: <@&#242;&#197;&#221;u           > 40 F2 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000275DDC75C60, 16 bytes long.
 Data: < &#242;&#197;&#221;u           > 18 F2 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000275DDC713A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000275DDC76520, 16 bytes long.
 Data: <&#240;&#241;&#197;&#221;u           > F0 F1 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000275DDC5F1F0, 320 bytes long.
 Data: < e&#199;&#221;u   &#160; &#199;&#221;u   > 20 65 C7 DD 75 02 00 00 A0 13 C7 DD 75 02 00 00 
{275} normal block at 0x00000275DDC75E90, 16 bytes long.
 Data: <&#160;j&#199;&#221;u           > A0 6A C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000275DDC76700, 16 bytes long.
 Data: <xj&#199;&#221;u           > 78 6A C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000275DDC71460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000275DDC764D0, 16 bytes long.
 Data: <Pj&#199;&#221;u           > 50 6A C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000275DDC711C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000275DDC75E40, 16 bytes long.
 Data: < i&#199;&#221;u           > 98 69 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000275DDC75B70, 16 bytes long.
 Data: <pi&#199;&#221;u           > 70 69 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000275DDC758A0, 16 bytes long.
 Data: <Hi&#199;&#221;u           > 48 69 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000275DDC76660, 16 bytes long.
 Data: < i&#199;&#221;u           > 20 69 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000275DDC76110, 16 bytes long.
 Data: <&#248;h&#199;&#221;u           > F8 68 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000275DDC75A80, 16 bytes long.
 Data: <&#208;h&#199;&#221;u           > D0 68 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000275DDC766B0, 16 bytes long.
 Data: <&#240;T&#199;&#221;u           > F0 54 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000275DDC754F0, 40 bytes long.
 Data: <&#176;f&#199;&#221;u   &#224;_&#139;&#223;u   > B0 66 C7 DD 75 02 00 00 E0 5F 8B DF 75 02 00 00 
{261} normal block at 0x00000275DDC75AD0, 16 bytes long.
 Data: <&#176;h&#199;&#221;u           > B0 68 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000275DDC76430, 16 bytes long.
 Data: < h&#199;&#221;u           > 88 68 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000275DDC710A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000275DDC75DF0, 16 bytes long.
 Data: <`h&#199;&#221;u           > 60 68 C7 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000275DDC76860, 992 bytes long.
 Data: <&#240;]&#199;&#221;u   &#160; &#199;&#221;u   > F0 5D C7 DD 75 02 00 00 A0 10 C7 DD 75 02 00 00 
{93} normal block at 0x00000275DDC70CE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000275DDC6E0D0, 16 bytes long.
 Data: <0&#194;&#197;&#221;u           > 30 C2 C5 DD 75 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000275DDC5C230, 40 bytes long.
 Data: <&#208;&#224;&#198;&#221;u   &#224; &#199;&#221;u   > D0 E0 C6 DD 75 02 00 00 E0 0C C7 DD 75 02 00 00 
{70} normal block at 0x00000275DDC6D450, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000275DDC6DEA0, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000275DDC6DD60, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000275DDC6D860, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000275DDC6D400, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000275DDC6D6D0, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000275DDC6D360, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000275DDC6DD10, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000275DDC6DDB0, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000275DDC6D3B0, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra