Task 38609877

Name hif2a_A28_A04_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND8122_0
Workunit 31562867
Created 15 Apr 2026, 3:52:38 UTC
Sent 15 Apr 2026, 3:52:43 UTC
Report deadline 20 Apr 2026, 3:52:43 UTC
Received 15 Apr 2026, 6:48:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 2 hours 56 min 12 sec
CPU time 2 hours 57 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.48 MB
Peak swap size 12.63 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:54:38 (3948): wrapper (7.9.26016): starting
05:54:38 (3948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
05:54:39 (3948): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:54:39 (3948): 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\7\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\7\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
08:48:37 (3948): C:/Windows/system32/cmd.exe exited; CPU time 10655.890625
08:48:37 (3948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 161667599 bytes.
Dumping objects ->
{3835318} normal block at 0x00000216DC4AD700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x00000216DC4AE180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x00000216DC4AE490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x00000216DC4ADF50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x00000216D9D24BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x00000216DC4FB5B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000216DC50F710, 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) : {3835229} normal block at 0x00000216D9D19C40, 8 bytes long.
 Data: <  &#253;&#217;    > 00 00 FD D9 16 02 00 00 
{3834583} normal block at 0x00000216DC50ED70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000216D9D19BF0, 8 bytes long.
 Data: <&#176;&#159;&#212;&#217;    > B0 9F D4 D9 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000216D9D11640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000216D9D1A3D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000216D9D27170, 16 bytes long.
 Data: <Xu&#210;&#217;            > 58 75 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000216D9D26EF0, 16 bytes long.
 Data: <0u&#210;&#217;            > 30 75 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000216D9D220E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000216D9D26E50, 16 bytes long.
 Data: < u&#210;&#217;            > 08 75 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000216D9D26AE0, 16 bytes long.
 Data: <&#224;t&#210;&#217;            > E0 74 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000216D9D26DB0, 16 bytes long.
 Data: <&#184;t&#210;&#217;            > B8 74 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000216D9D26C20, 16 bytes long.
 Data: < t&#210;&#217;            > 90 74 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000216D9D24E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000216D9D26EA0, 16 bytes long.
 Data: <x &#209;&#217;            > 78 07 D1 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000216D9D22740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000216D9D26270, 16 bytes long.
 Data: <P &#209;&#217;            > 50 07 D1 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000216D9D271C0, 16 bytes long.
 Data: <( &#209;&#217;            > 28 07 D1 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000216D9D26A90, 16 bytes long.
 Data: <  &#209;&#217;            > 00 07 D1 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000216D9D26A40, 16 bytes long.
 Data: <&#216; &#209;&#217;            > D8 06 D1 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000216D9D26E00, 16 bytes long.
 Data: <&#176; &#209;&#217;            > B0 06 D1 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216D9D268B0, 16 bytes long.
 Data: <  &#209;&#217;            > 88 06 D1 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000216D9D22BC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000216D9D267C0, 16 bytes long.
 Data: <` &#209;&#217;            > 60 06 D1 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000216D9D10660, 320 bytes long.
 Data: <&#192;g&#210;&#217;    &#192;+&#210;&#217;    > C0 67 D2 D9 16 02 00 00 C0 2B D2 D9 16 02 00 00 
{280} normal block at 0x00000216D9D26630, 16 bytes long.
 Data: <pt&#210;&#217;            > 70 74 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000216D9D26F40, 16 bytes long.
 Data: <Ht&#210;&#217;            > 48 74 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000216D9D22C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000216D9D265E0, 16 bytes long.
 Data: < t&#210;&#217;            > 20 74 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000216D9D22C20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000216D9D26D10, 16 bytes long.
 Data: <hs&#210;&#217;            > 68 73 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000216D9D26C70, 16 bytes long.
 Data: <@s&#210;&#217;            > 40 73 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000216D9D27120, 16 bytes long.
 Data: < s&#210;&#217;            > 18 73 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216D9D269F0, 16 bytes long.
 Data: <&#240;r&#210;&#217;            > F0 72 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000216D9D26D60, 16 bytes long.
 Data: <&#200;r&#210;&#217;            > C8 72 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000216D9D26680, 16 bytes long.
 Data: <&#160;r&#210;&#217;            > A0 72 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000216D9D26950, 16 bytes long.
 Data: <0M&#210;&#217;            > 30 4D D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000216D9D24D30, 40 bytes long.
 Data: <Pi&#210;&#217;    &#176;&#181;O&#220;    > 50 69 D2 D9 16 02 00 00 B0 B5 4F DC 16 02 00 00 
{266} normal block at 0x00000216D9D26FE0, 16 bytes long.
 Data: < r&#210;&#217;            > 80 72 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000216D9D26BD0, 16 bytes long.
 Data: <Xr&#210;&#217;            > 58 72 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000216D9D22B60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000216D9D26400, 16 bytes long.
 Data: <0r&#210;&#217;            > 30 72 D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000216D9D27230, 992 bytes long.
 Data: < d&#210;&#217;    `+&#210;&#217;    > 00 64 D2 D9 16 02 00 00 60 2B D2 D9 16 02 00 00 
{98} normal block at 0x00000216D9D22440, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000216D9D19010, 16 bytes long.
 Data: <&#192;L&#210;&#217;            > C0 4C D2 D9 16 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000216D9D24CC0, 40 bytes long.
 Data: <  &#209;&#217;    @$&#210;&#217;    > 10 90 D1 D9 16 02 00 00 40 24 D2 D9 16 02 00 00 
{75} normal block at 0x00000216D9D19A60, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000216D9D198D0, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000216D9D19830, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000216D9D19BA0, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000216D9D196F0, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000216D9D19920, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000216D9D19240, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000216D9D19470, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216D9D19560, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000216D9D19510, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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