Task 38606560

Name hif2a_A17_A16_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4588_0
Workunit 31560339
Created 14 Apr 2026, 8:08:53 UTC
Sent 14 Apr 2026, 8:11:06 UTC
Report deadline 19 Apr 2026, 8:11:06 UTC
Received 14 Apr 2026, 22:31:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 2 hours 51 min 13 sec
CPU time 2 hours 51 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.18 MB
Peak swap size 18.57 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
21:41:36 (35620): wrapper (7.9.26016): starting
21:41:36 (35620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
21:41:38 (35620): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:41:38 (35620): 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:\Boinc\005\slots\2\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:\Boinc\005\slots\2\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
00:31:02 (35620): C:/Windows/system32/cmd.exe exited; CPU time 10273.937500
00:31:02 (35620): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 306033607 bytes.
Dumping objects ->
{3835280} normal block at 0x0000029F0EF38300, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x0000029F10DB3540, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x0000029F10DB3B40, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x0000029F10DB3F00, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x0000029F10DB3A20, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x0000029F0EF380D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x0000029F0EF5F7B0, 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) : {3835191} normal block at 0x0000029F0EF09C00, 8 bytes long.
 Data: <  &#238; &#159;   > 00 00 EE 0E 9F 02 00 00 
{3834554} normal block at 0x0000029F0EF5FC90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000029F0EF09F70, 8 bytes long.
 Data: <&#160;8&#223; &#159;   > A0 38 DF 10 9F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029F0EF13AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029F0EEFA8A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000029F0EF14E50, 16 bytes long.
 Data: <&#216;\&#241; &#159;           > D8 5C F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029F0EF158F0, 16 bytes long.
 Data: <&#176;\&#241; &#159;           > B0 5C F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029F0EF0FC60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000029F0EF14DB0, 16 bytes long.
 Data: < \&#241; &#159;           > 88 5C F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029F0EF15260, 16 bytes long.
 Data: <`\&#241; &#159;           > 60 5C F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029F0EF15350, 16 bytes long.
 Data: <8\&#241; &#159;           > 38 5C F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029F0EF15210, 16 bytes long.
 Data: < \&#241; &#159;           > 10 5C F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029F0EF0DEA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000029F0EF158A0, 16 bytes long.
 Data: < &#232;&#239; &#159;           > 88 E8 EF 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029F0EF0F480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000029F0EF14D10, 16 bytes long.
 Data: <`&#232;&#239; &#159;           > 60 E8 EF 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029F0EF14BD0, 16 bytes long.
 Data: <8&#232;&#239; &#159;           > 38 E8 EF 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029F0EF14CC0, 16 bytes long.
 Data: < &#232;&#239; &#159;           > 10 E8 EF 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029F0EF15850, 16 bytes long.
 Data: <&#232;&#231;&#239; &#159;           > E8 E7 EF 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029F0EF14B80, 16 bytes long.
 Data: <&#192;&#231;&#239; &#159;           > C0 E7 EF 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029F0EF15800, 16 bytes long.
 Data: < &#231;&#239; &#159;           > 98 E7 EF 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029F0EF0FFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000029F0EF15760, 16 bytes long.
 Data: <p&#231;&#239; &#159;           > 70 E7 EF 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029F0EEFE770, 320 bytes long.
 Data: <`W&#241; &#159;   &#192;&#255;&#240; &#159;   > 60 57 F1 0E 9F 02 00 00 C0 FF F0 0E 9F 02 00 00 
{270} normal block at 0x0000029F0EF151C0, 16 bytes long.
 Data: <&#240;[&#241; &#159;           > F0 5B F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029F0EF150D0, 16 bytes long.
 Data: <&#200;[&#241; &#159;           > C8 5B F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029F0EF0FC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000029F0EF156C0, 16 bytes long.
 Data: <&#160;[&#241; &#159;           > A0 5B F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029F0EF0F3C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000029F0EF15080, 16 bytes long.
 Data: <&#232;Z&#241; &#159;           > E8 5A F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029F0EF14EA0, 16 bytes long.
 Data: <&#192;Z&#241; &#159;           > C0 5A F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029F0EF15670, 16 bytes long.
 Data: < Z&#241; &#159;           > 98 5A F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029F0EF14EF0, 16 bytes long.
 Data: <pZ&#241; &#159;           > 70 5A F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029F0EF14C70, 16 bytes long.
 Data: <HZ&#241; &#159;           > 48 5A F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029F0EF152B0, 16 bytes long.
 Data: < Z&#241; &#159;           > 20 5A F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029F0EF14FE0, 16 bytes long.
 Data: <&#192;&#221;&#240; &#159;           > C0 DD F0 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029F0EF0DDC0, 40 bytes long.
 Data: <&#224;O&#241; &#159;   &#208; &#243; &#159;   > E0 4F F1 0E 9F 02 00 00 D0 80 F3 0E 9F 02 00 00 
{256} normal block at 0x0000029F0EF15580, 16 bytes long.
 Data: < Z&#241; &#159;           > 00 5A F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029F0EF14A40, 16 bytes long.
 Data: <&#216;Y&#241; &#159;           > D8 59 F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029F0EF0F540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000029F0EF14B30, 16 bytes long.
 Data: <&#176;Y&#241; &#159;           > B0 59 F1 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029F0EF159B0, 992 bytes long.
 Data: <0K&#241; &#159;   @&#245;&#240; &#159;   > 30 4B F1 0E 9F 02 00 00 40 F5 F0 0E 9F 02 00 00 
{88} normal block at 0x0000029F0EF101A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000029F0EF098E0, 16 bytes long.
 Data: <p&#227;&#240; &#159;           > 70 E3 F0 0E 9F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000029F0EF0E370, 40 bytes long.
 Data: <&#224; &#240; &#159;   &#160; &#241; &#159;   > E0 98 F0 0E 9F 02 00 00 A0 01 F1 0E 9F 02 00 00 
{65} normal block at 0x0000029F0EF09480, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029F0EF09BB0, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029F0EF09610, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029F0EF09890, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029F0EF09D90, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029F0EF09E30, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029F0EF095C0, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029F0EF093E0, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029F0EF09B60, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029F0EF09430, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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