Task 38615154

Name hif2a_2_A28_A22_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND6236_0
Workunit 31567456
Created 17 Apr 2026, 16:46:57 UTC
Sent 17 Apr 2026, 16:47:17 UTC
Report deadline 22 Apr 2026, 16:47:17 UTC
Received 17 Apr 2026, 23:04:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 4 hours 7 min 39 sec
CPU time 3 hours 30 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.23 MB
Peak swap size 12.52 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:55:34 (5864): wrapper (7.9.26016): starting
13:55:34 (5864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
13:55:35 (5864): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:55:35 (5864): 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
18:04:02 (5864): C:/Windows/system32/cmd.exe exited; CPU time 12640.531250
18:04:02 (5864): 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: 195512590 bytes.
Dumping objects ->
{3835256} normal block at 0x00000210647A1330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000210647A0CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000210647A0D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x00000210647A0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000210647A0A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000002106484C0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000002106484C690, 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) : {3835167} normal block at 0x0000021062AB71E0, 8 bytes long.
 Data: <  &#169;b    > 00 00 A9 62 10 02 00 00 
{3834550} normal block at 0x000002106484C9B0, 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 0x0000021062AB6BF0, 8 bytes long.
 Data: <@&#166;&#170;b    > 40 A6 AA 62 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021062AC0000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021062AA5C70, 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 0x0000021062AC1450, 16 bytes long.
 Data: <H6&#172;b            > 48 36 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021062AC1770, 16 bytes long.
 Data: < 6&#172;b            > 20 36 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021062ABC940, 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 0x0000021062AC1DB0, 16 bytes long.
 Data: <&#248;5&#172;b            > F8 35 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021062AC1C20, 16 bytes long.
 Data: <&#208;5&#172;b            > D0 35 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021062AC16D0, 16 bytes long.
 Data: <&#168;5&#172;b            > A8 35 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021062AC15E0, 16 bytes long.
 Data: < 5&#172;b            > 80 35 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021062ABB0C0, 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 0x0000021062AC14F0, 16 bytes long.
 Data: < \&#170;b            > 08 5C AA 62 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021062ABD060, 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 0x0000021062AC1680, 16 bytes long.
 Data: <&#224;[&#170;b            > E0 5B AA 62 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021062AC1B30, 16 bytes long.
 Data: <&#184;[&#170;b            > B8 5B AA 62 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021062AC1AE0, 16 bytes long.
 Data: < [&#170;b            > 90 5B AA 62 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021062AC19A0, 16 bytes long.
 Data: <h[&#170;b            > 68 5B AA 62 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021062AC1180, 16 bytes long.
 Data: <@[&#170;b            > 40 5B AA 62 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021062AC10E0, 16 bytes long.
 Data: < [&#170;b            > 18 5B AA 62 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021062ABC880, 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 0x0000021062AC13B0, 16 bytes long.
 Data: <&#240;Z&#170;b            > F0 5A AA 62 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021062AA5AF0, 320 bytes long.
 Data: <&#176; &#172;b     &#200;&#171;b    > B0 13 AC 62 10 02 00 00 80 C8 AB 62 10 02 00 00 
{270} normal block at 0x0000021062AC1360, 16 bytes long.
 Data: <`5&#172;b            > 60 35 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021062AC17C0, 16 bytes long.
 Data: <85&#172;b            > 38 35 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021062ABD2A0, 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 0x0000021062AC1A90, 16 bytes long.
 Data: < 5&#172;b            > 10 35 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021062ABC700, 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 0x0000021062AC1900, 16 bytes long.
 Data: <X4&#172;b            > 58 34 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021062AC1310, 16 bytes long.
 Data: <04&#172;b            > 30 34 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021062AC1950, 16 bytes long.
 Data: < 4&#172;b            > 08 34 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021062AC1D60, 16 bytes long.
 Data: <&#224;3&#172;b            > E0 33 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021062AC1720, 16 bytes long.
 Data: <&#184;3&#172;b            > B8 33 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021062AC1B80, 16 bytes long.
 Data: < 3&#172;b            > 90 33 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021062AC1590, 16 bytes long.
 Data: <0&#177;&#171;b            > 30 B1 AB 62 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021062ABB130, 40 bytes long.
 Data: <  &#172;b    &#192;&#192;&#132;d    > 90 15 AC 62 10 02 00 00 C0 C0 84 64 10 02 00 00 
{256} normal block at 0x0000021062AC18B0, 16 bytes long.
 Data: <p3&#172;b            > 70 33 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021062AC1810, 16 bytes long.
 Data: <H3&#172;b            > 48 33 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021062ABCD60, 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 0x0000021062AC0FA0, 16 bytes long.
 Data: < 3&#172;b            > 20 33 AC 62 10 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021062AC3320, 992 bytes long.
 Data: <&#160; &#172;b    `&#205;&#171;b    > A0 0F AC 62 10 02 00 00 60 CD AB 62 10 02 00 00 
{88} normal block at 0x0000021062ABC7C0, 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 0x0000021062AB6AB0, 16 bytes long.
 Data: < &#178;&#171;b            > 10 B2 AB 62 10 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000021062ABB210, 40 bytes long.
 Data: <&#176;j&#171;b    &#192;&#199;&#171;b    > B0 6A AB 62 10 02 00 00 C0 C7 AB 62 10 02 00 00 
{65} normal block at 0x0000021062AB6A60, 16 bytes long.
 Data: < &#234;&#191;&#164;&#247;           > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021062AB6A10, 16 bytes long.
 Data: <@&#233;&#191;&#164;&#247;           > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021062AB65B0, 16 bytes long.
 Data: <&#248;W&#188;&#164;&#247;           > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021062AB7140, 16 bytes long.
 Data: <&#216;W&#188;&#164;&#247;           > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021062AB69C0, 16 bytes long.
 Data: <P &#188;&#164;&#247;           > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021062AB6380, 16 bytes long.
 Data: <0 &#188;&#164;&#247;           > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021062AB6560, 16 bytes long.
 Data: <&#224; &#188;&#164;&#247;           > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021062AB68D0, 16 bytes long.
 Data: <  &#188;&#164;&#247;           > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021062AB6DD0, 16 bytes long.
 Data: <p &#188;&#164;&#247;           > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021062AB6BA0, 16 bytes long.
 Data: < &#192;&#186;&#164;&#247;           > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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