Task 38625716

Name hif2a_2_A26_A11_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND9133_0
Workunit 31575873
Created 23 Apr 2026, 23:22:28 UTC
Sent 23 Apr 2026, 23:22:33 UTC
Report deadline 28 Apr 2026, 23:22:33 UTC
Received 24 Apr 2026, 6:39:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 38 min 15 sec
CPU time 3 hours 2 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.50 MB
Peak swap size 6.88 GB
Peak disk usage 4.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:02:06 (24048): wrapper (7.9.26016): starting
20:02:06 (24048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
20:02:07 (24048): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:02:07 (24048): 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.
tar: run.log: file changed as we read it
23:39:27 (24048): C:/Windows/system32/cmd.exe exited; CPU time 10943.750000
23:39:27 (24048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 192854421 bytes.
Dumping objects ->
{3835649} normal block at 0x0000020C371C9770, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000020C371A50E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000020C371A5070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000020C371A4F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000020C371A4F20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000020C38DE91A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000020C38D108F0, 155 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) : {3835560} normal block at 0x0000020C3719E110, 8 bytes long.
 Data: <  q7    > 00 00 71 37 0C 02 00 00 
{3834734} normal block at 0x0000020C38D10490, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000020C3719D990, 8 bytes long.
 Data: <pC&#231;8    > 70 43 E7 38 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020C37191490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020C37192430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020C371A60B0, 16 bytes long.
 Data: <xk 7            > 78 6B 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020C371A67E0, 16 bytes long.
 Data: <Pk 7            > 50 6B 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020C3719F970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020C371A5C00, 16 bytes long.
 Data: <(k 7            > 28 6B 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C371A66F0, 16 bytes long.
 Data: < k 7            > 00 6B 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020C371A5E30, 16 bytes long.
 Data: <&#216;j 7            > D8 6A 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020C371A58E0, 16 bytes long.
 Data: <&#176;j 7            > B0 6A 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C371A4D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020C371A6010, 16 bytes long.
 Data: <x+ 7            > 78 2B 19 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C371A01B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020C371A5DE0, 16 bytes long.
 Data: <P+ 7            > 50 2B 19 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020C371A5CF0, 16 bytes long.
 Data: <(+ 7            > 28 2B 19 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020C371A5B60, 16 bytes long.
 Data: < + 7            > 00 2B 19 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C371A5980, 16 bytes long.
 Data: <&#216;* 7            > D8 2A 19 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C371A61F0, 16 bytes long.
 Data: <&#176;* 7            > B0 2A 19 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C371A5B10, 16 bytes long.
 Data: < * 7            > 88 2A 19 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C3719FEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020C371A5A70, 16 bytes long.
 Data: <`* 7            > 60 2A 19 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C37192A60, 320 bytes long.
 Data: <pZ 7    &#176;&#254; 7    > 70 5A 1A 37 0C 02 00 00 B0 FE 19 37 0C 02 00 00 
{277} normal block at 0x0000020C371A6420, 16 bytes long.
 Data: < j 7            > 90 6A 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020C371A61A0, 16 bytes long.
 Data: <hj 7            > 68 6A 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C371A00F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020C371A6380, 16 bytes long.
 Data: <@j 7            > 40 6A 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C3719FF70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020C371A5AC0, 16 bytes long.
 Data: < i 7            > 88 69 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C371A66A0, 16 bytes long.
 Data: <`i 7            > 60 69 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020C371A6150, 16 bytes long.
 Data: <8i 7            > 38 69 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C371A6100, 16 bytes long.
 Data: < i 7            > 10 69 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020C371A5D40, 16 bytes long.
 Data: <&#232;h 7            > E8 68 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C371A6510, 16 bytes long.
 Data: <&#192;h 7            > C0 68 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020C371A6790, 16 bytes long.
 Data: < P 7            > 00 50 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020C371A5000, 40 bytes long.
 Data: < g 7    &#160;&#145;&#222;8    > 90 67 1A 37 0C 02 00 00 A0 91 DE 38 0C 02 00 00 
{263} normal block at 0x0000020C371A64C0, 16 bytes long.
 Data: <&#160;h 7            > A0 68 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C371A5A20, 16 bytes long.
 Data: <xh 7            > 78 68 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020C3719F5B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020C371A6650, 16 bytes long.
 Data: <Ph 7            > 50 68 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C371A6850, 992 bytes long.
 Data: <Pf 7    &#176;&#245; 7    > 50 66 1A 37 0C 02 00 00 B0 F5 19 37 0C 02 00 00 
{95} normal block at 0x0000020C3719F910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020C3719DC10, 16 bytes long.
 Data: <   7            > 20 1F 1A 37 0C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020C371A1F20, 40 bytes long.
 Data: < &#220; 7     &#249; 7    > 10 DC 19 37 0C 02 00 00 10 F9 19 37 0C 02 00 00 
{72} normal block at 0x0000020C3719DF80, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020C3719D8F0, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020C3719D490, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020C3719D7B0, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C3719D8A0, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C3719D710, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C3719D9E0, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C3719D6C0, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020C3719DCB0, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020C3719D670, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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