Task 38611935

Name hif2a_A32_A17_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND1685_0
Workunit 31564597
Created 16 Apr 2026, 1:05:57 UTC
Sent 16 Apr 2026, 1:06:01 UTC
Report deadline 21 Apr 2026, 1:06:01 UTC
Received 16 Apr 2026, 3:56:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618419
Run time 2 hours 50 min 19 sec
CPU time 2 hours 44 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,469.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.51 MB
Peak swap size 4.95 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:07:45 (30432): wrapper (7.9.26016): starting
20:07:45 (30432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
20:07:46 (30432): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:07:46 (30432): 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.
tar: run.log: file changed as we read it
22:56:27 (30432): C:/Windows/system32/cmd.exe exited; CPU time 9871.937500
22:56:27 (30432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 178930637 bytes.
Dumping objects ->
{3835513} normal block at 0x000002223860B360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000222385E6E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000222385E6DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x00000222385E6D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x00000222385E6CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x000002223A196D90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835425} normal block at 0x00000222385DF180, 8 bytes long.
 Data: <  &#150;8"   > 00 00 96 38 22 02 00 00 
{3833961} normal block at 0x00000222385DF270, 8 bytes long.
 Data: <&#208;V :"   > D0 56 1F 3A 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000222385D2150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000222385D4000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000222385E79E0, 16 bytes long.
 Data: <x$^8"           > 78 24 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000222385E73A0, 16 bytes long.
 Data: <P$^8"           > 50 24 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000222385E1960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000222385E7260, 16 bytes long.
 Data: <($^8"           > 28 24 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000222385E7170, 16 bytes long.
 Data: < $^8"           > 00 24 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000222385E7940, 16 bytes long.
 Data: <&#216;#^8"           > D8 23 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000222385E7E40, 16 bytes long.
 Data: <&#176;#^8"           > B0 23 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000222385E6900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000222385E73F0, 16 bytes long.
 Data: <  ]8"           > 18 20 5D 38 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000222385E14E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000222385E7580, 16 bytes long.
 Data: <&#240; ]8"           > F0 1F 5D 38 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000222385E7DF0, 16 bytes long.
 Data: <&#200; ]8"           > C8 1F 5D 38 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000222385E7760, 16 bytes long.
 Data: <&#160; ]8"           > A0 1F 5D 38 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000222385E7C10, 16 bytes long.
 Data: <x ]8"           > 78 1F 5D 38 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000222385E7490, 16 bytes long.
 Data: <P ]8"           > 50 1F 5D 38 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000222385E74E0, 16 bytes long.
 Data: <( ]8"           > 28 1F 5D 38 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000222385E0FA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000222385E7D00, 16 bytes long.
 Data: <  ]8"           > 00 1F 5D 38 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000222385D1F00, 320 bytes long.
 Data: < }^8"   &#160; ^8"   > 00 7D 5E 38 22 02 00 00 A0 0F 5E 38 22 02 00 00 
{276} normal block at 0x00000222385E7D50, 16 bytes long.
 Data: < #^8"           > 90 23 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000222385E7BC0, 16 bytes long.
 Data: <h#^8"           > 68 23 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000222385E0F40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000222385E7AD0, 16 bytes long.
 Data: <@#^8"           > 40 23 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000222385E0E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000222385E72B0, 16 bytes long.
 Data: < "^8"           > 88 22 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000222385E7CB0, 16 bytes long.
 Data: <`"^8"           > 60 22 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000222385E7B70, 16 bytes long.
 Data: <8"^8"           > 38 22 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222385E7030, 16 bytes long.
 Data: < "^8"           > 10 22 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000222385E7210, 16 bytes long.
 Data: <&#232;!^8"           > E8 21 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000222385E7C60, 16 bytes long.
 Data: <&#192;!^8"           > C0 21 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000222385E7800, 16 bytes long.
 Data: < h^8"           > 20 68 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000222385E6820, 40 bytes long.
 Data: < x^8"    m :"   > 00 78 5E 38 22 02 00 00 90 6D 19 3A 22 02 00 00 
{262} normal block at 0x00000222385E78F0, 16 bytes long.
 Data: <&#160;!^8"           > A0 21 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000222385E7350, 16 bytes long.
 Data: <x!^8"           > 78 21 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000222385E13C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000222385E7B20, 16 bytes long.
 Data: <P!^8"           > 50 21 5E 38 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000222385E2150, 992 bytes long.
 Data: < {^8"   &#192; ^8"   > 20 7B 5E 38 22 02 00 00 C0 13 5E 38 22 02 00 00 
{94} normal block at 0x00000222385E1420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000222385DEDC0, 16 bytes long.
 Data: < &#208;\8"           > 00 D0 5C 38 22 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000222385CD000, 40 bytes long.
 Data: <&#192;&#237;]8"     ^8"   > C0 ED 5D 38 22 02 00 00 20 14 5E 38 22 02 00 00 
{71} normal block at 0x00000222385DEBE0, 16 bytes long.
 Data: < &#234;n&#168;&#246;           > 80 EA 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000222385DF4A0, 16 bytes long.
 Data: <@&#233;n&#168;&#246;           > 40 E9 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000222385DEA50, 16 bytes long.
 Data: <&#248;Wk&#168;&#246;           > F8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000222385DF360, 16 bytes long.
 Data: <&#216;Wk&#168;&#246;           > D8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000222385DEF00, 16 bytes long.
 Data: <P k&#168;&#246;           > 50 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000222385DF400, 16 bytes long.
 Data: <0 k&#168;&#246;           > 30 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000222385DEB90, 16 bytes long.
 Data: <&#224; k&#168;&#246;           > E0 02 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000222385DF630, 16 bytes long.
 Data: <  k&#168;&#246;           > 10 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222385DF540, 16 bytes long.
 Data: <p k&#168;&#246;           > 70 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000222385DF1D0, 16 bytes long.
 Data: < &#192;i&#168;&#246;           > 18 C0 69 A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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