Task 38622808

Name hif2a_A32_A13_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3459_0
Workunit 31573516
Created 20 Apr 2026, 23:41:19 UTC
Sent 20 Apr 2026, 23:41:20 UTC
Report deadline 25 Apr 2026, 23:41:20 UTC
Received 21 Apr 2026, 4:23:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 1 hours 57 min 17 sec
CPU time 1 hours 57 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.64 MB
Peak swap size 6.51 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:26:19 (42760): wrapper (7.9.26016): starting
11:26:19 (42760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
11:26:20 (42760): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:26:20 (42760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
13:23:16 (42760): C:/Windows/system32/cmd.exe exited; CPU time 7030.687500
13:23:16 (42760): 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: 111198811 bytes.
Dumping objects ->
{3835325} normal block at 0x0000018B46390A00, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x0000018B46390E60, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000018B46390D80, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x0000018B46390F40, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000018B46390990, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x0000018B46487500, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x0000018B4454E7D0, 8 bytes long.
 Data: <   D    > 00 00 93 44 8B 01 00 00 
{3834073} normal block at 0x0000018B4454E9B0, 8 bytes long.
 Data: <&#192; bD    > C0 E5 62 44 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018B44541AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018B445420A0, 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 0x0000018B445565D0, 16 bytes long.
 Data: < tUD            > F8 74 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018B44556260, 16 bytes long.
 Data: <&#208;tUD            > D0 74 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018B44550D50, 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 0x0000018B44556530, 16 bytes long.
 Data: <&#168;tUD            > A8 74 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018B44556EE0, 16 bytes long.
 Data: < tUD            > 80 74 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018B44556210, 16 bytes long.
 Data: <XtUD            > 58 74 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018B44557160, 16 bytes long.
 Data: <0tUD            > 30 74 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018B44552390, 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 0x0000018B44556800, 16 bytes long.
 Data: <  UD            > F8 1B 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018B44550210, 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 0x0000018B44556CB0, 16 bytes long.
 Data: <&#208; UD            > D0 1B 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018B44557110, 16 bytes long.
 Data: <&#168; UD            > A8 1B 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018B445567B0, 16 bytes long.
 Data: <  UD            > 80 1B 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018B445563A0, 16 bytes long.
 Data: <X UD            > 58 1B 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B44557020, 16 bytes long.
 Data: <0 UD            > 30 1B 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B44557070, 16 bytes long.
 Data: <  UD            > 08 1B 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B44550C90, 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 0x0000018B44556760, 16 bytes long.
 Data: <  UD            > E0 1A 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018B44551AE0, 320 bytes long.
 Data: <`gUD      UD    > 60 67 55 44 8B 01 00 00 90 0C 55 44 8B 01 00 00 
{280} normal block at 0x0000018B44556710, 16 bytes long.
 Data: < tUD            > 10 74 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018B44556580, 16 bytes long.
 Data: < sUD            > E8 73 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018B44550150, 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 0x0000018B44556F30, 16 bytes long.
 Data: <&#192;sUD            > C0 73 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B445502D0, 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 0x0000018B44556D50, 16 bytes long.
 Data: < sUD            > 08 73 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B445566C0, 16 bytes long.
 Data: < rUD            > E0 72 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018B44556BC0, 16 bytes long.
 Data: <&#184;rUD            > B8 72 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B445562B0, 16 bytes long.
 Data: < rUD            > 90 72 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018B44556C10, 16 bytes long.
 Data: <hrUD            > 68 72 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B44556AD0, 16 bytes long.
 Data: <@rUD            > 40 72 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018B44556670, 16 bytes long.
 Data: < $UD            > 00 24 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B44552400, 40 bytes long.
 Data: <pfUD     uHF    > 70 66 55 44 8B 01 00 00 00 75 48 46 8B 01 00 00 
{266} normal block at 0x0000018B445564E0, 16 bytes long.
 Data: < rUD            > 20 72 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B44556B70, 16 bytes long.
 Data: < qUD            > F8 71 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018B44550CF0, 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 0x0000018B44556F80, 16 bytes long.
 Data: <&#208;qUD            > D0 71 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B445571D0, 992 bytes long.
 Data: < oUD      UD    > 80 6F 55 44 8B 01 00 00 F0 0C 55 44 8B 01 00 00 
{98} normal block at 0x0000018B44550450, 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 0x0000018B4454E780, 16 bytes long.
 Data: < #UD            > 20 23 55 44 8B 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000018B44552320, 40 bytes long.
 Data: <  TD    P UD    > 80 E7 54 44 8B 01 00 00 50 04 55 44 8B 01 00 00 
{73} normal block at 0x0000018B4454DD80, 16 bytes long.
 Data: <   j            > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018B4454E320, 16 bytes long.
 Data: <@  j            > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018B4454DA60, 16 bytes long.
 Data: < W j            > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018B4454DBF0, 16 bytes long.
 Data: <&#216;W j            > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018B4454E5A0, 16 bytes long.
 Data: <P  j            > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018B4454DE70, 16 bytes long.
 Data: <0  j            > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018B4454E1E0, 16 bytes long.
 Data: <   j            > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018B4454E730, 16 bytes long.
 Data: <   j            > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018B4454E550, 16 bytes long.
 Data: <p  j            > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018B4454E500, 16 bytes long.
 Data: < &#192; j            > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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