Task 38614099

Name hif2a_A28_A06_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND5693_0
Workunit 31566492
Created 17 Apr 2026, 8:27:01 UTC
Sent 17 Apr 2026, 8:27:03 UTC
Report deadline 22 Apr 2026, 8:27:03 UTC
Received 17 Apr 2026, 18:18:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649996
Run time 3 hours 20 min 38 sec
CPU time 3 hours 20 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.68 MB
Peak swap size 24.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:08:48 (6704): wrapper (7.9.26016): starting
17:08:48 (6704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
17:08:49 (6704): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:08:49 (6704): 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\6\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\6\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
20:23:06 (6704): C:/Windows/system32/cmd.exe exited; CPU time 12038.390625
20:23:06 (6704): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 168620616 bytes.
Dumping objects ->
{3835226} normal block at 0x0000021F19E58580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000021F17FD2470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000021F17FD2080, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000021F17FD2400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000021F17FD2320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x0000021F19DFA160, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x0000021F19E565C0, 85 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) : {3835137} normal block at 0x0000021F17FCBCB0, 8 bytes long.
 Data: <  &#249;     > 00 00 F9 17 1F 02 00 00 
{3834532} normal block at 0x0000021F19E56660, 85 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 0x0000021F17FCBF80, 8 bytes long.
 Data: <P&#215;&#251;     > 50 D7 FB 17 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021F17FCB160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F17FC5C80, 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 0x0000021F17FD2BA0, 16 bytes long.
 Data: <H=&#253;             > 48 3D FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F17FD2C40, 16 bytes long.
 Data: < =&#253;             > 20 3D FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021F17FD10F0, 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 0x0000021F17FD32D0, 16 bytes long.
 Data: <&#248;<&#253;             > F8 3C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021F17FD3280, 16 bytes long.
 Data: <&#208;<&#253;             > D0 3C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021F17FD33C0, 16 bytes long.
 Data: <&#168;<&#253;             > A8 3C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021F17FD30A0, 16 bytes long.
 Data: < <&#253;             > 80 3C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F17FD1EC0, 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 0x0000021F17FD35F0, 16 bytes long.
 Data: <&#232; &#253;             > E8 1C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F17FD0C70, 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 0x0000021F17FD2B00, 16 bytes long.
 Data: <&#192; &#253;             > C0 1C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021F17FD3550, 16 bytes long.
 Data: <  &#253;             > 98 1C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F17FD2B50, 16 bytes long.
 Data: <p &#253;             > 70 1C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021F17FD31E0, 16 bytes long.
 Data: <H &#253;             > 48 1C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F17FD2F10, 16 bytes long.
 Data: <  &#253;             > 20 1C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F17FD2EC0, 16 bytes long.
 Data: <&#248; &#253;             > F8 1B FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021F17FD15D0, 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 0x0000021F17FD35A0, 16 bytes long.
 Data: <&#208; &#253;             > D0 1B FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021F17FD1BD0, 320 bytes long.
 Data: <&#160;5&#253;     &#208; &#253;     > A0 35 FD 17 1F 02 00 00 D0 15 FD 17 1F 02 00 00 
{270} normal block at 0x0000021F17FD3050, 16 bytes long.
 Data: <`<&#253;             > 60 3C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F17FD3500, 16 bytes long.
 Data: <8<&#253;             > 38 3C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F17FD0DF0, 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 0x0000021F17FD3410, 16 bytes long.
 Data: < <&#253;             > 10 3C FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F17FD1870, 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 0x0000021F17FD2AB0, 16 bytes long.
 Data: <X;&#253;             > 58 3B FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F17FD34B0, 16 bytes long.
 Data: <0;&#253;             > 30 3B FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021F17FD3230, 16 bytes long.
 Data: < ;&#253;             > 08 3B FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021F17FD37D0, 16 bytes long.
 Data: <&#224;:&#253;             > E0 3A FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021F17FD3780, 16 bytes long.
 Data: <&#184;:&#253;             > B8 3A FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021F17FD3370, 16 bytes long.
 Data: < :&#253;             > 90 3A FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021F17FD2A60, 16 bytes long.
 Data: <P &#253;             > 50 1E FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021F17FD1E50, 40 bytes long.
 Data: <`*&#253;     `&#161;&#223;     > 60 2A FD 17 1F 02 00 00 60 A1 DF 19 1F 02 00 00 
{256} normal block at 0x0000021F17FD3910, 16 bytes long.
 Data: <p:&#253;             > 70 3A FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021F17FD3000, 16 bytes long.
 Data: <H:&#253;             > 48 3A FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021F17FD1450, 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 0x0000021F17FD2FB0, 16 bytes long.
 Data: < :&#253;             > 20 3A FD 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021F17FD3A20, 992 bytes long.
 Data: <&#176;/&#253;     P &#253;     > B0 2F FD 17 1F 02 00 00 50 14 FD 17 1F 02 00 00 
{88} normal block at 0x0000021F17FD19F0, 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 0x0000021F17FCC8E0, 16 bytes long.
 Data: <&#192;&#236;&#251;             > C0 EC FB 17 1F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000021F17FBECC0, 40 bytes long.
 Data: <&#224;&#200;&#252;     &#240; &#253;     > E0 C8 FC 17 1F 02 00 00 F0 19 FD 17 1F 02 00 00 
{65} normal block at 0x0000021F17FCCBB0, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F17FCC930, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F17FCBD00, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021F17FCCB60, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021F17FCC700, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021F17FCC5C0, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021F17FCC390, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021F17FCBE90, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021F17FCCB10, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021F17FCC0C0, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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