Task 38612496

Name hif2a_A39_A17_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND4844_1
Workunit 31565091
Created 16 Apr 2026, 7:57:03 UTC
Sent 16 Apr 2026, 7:57:06 UTC
Report deadline 21 Apr 2026, 7:57:06 UTC
Received 16 Apr 2026, 11:52:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618419
Run time 2 hours 50 min 1 sec
CPU time 2 hours 44 min 50 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 464.43 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>
04:03:17 (12664): wrapper (7.9.26016): starting
04:03:17 (12664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
04:03:18 (12664): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:03:18 (12664): 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
06:51:41 (12664): C:/Windows/system32/cmd.exe exited; CPU time 9890.046875
06:51:41 (12664): 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: 178646169 bytes.
Dumping objects ->
{3835513} normal block at 0x000001C63775AFC0, 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 0x000001C637736320, 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 0x000001C637736240, 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 0x000001C6377361D0, 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 0x000001C6377368D0, 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 0x000001C6393C74B0, 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 0x000001C63772E2A0, 8 bytes long.
 Data: <  &#187;7&#198;   > 00 00 BB 37 C6 01 00 00 
{3833961} normal block at 0x000001C63772E6B0, 8 bytes long.
 Data: <pUB9&#198;   > 70 55 42 39 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C6377219B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C637723620, 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 0x000001C637736E90, 16 bytes long.
 Data: <&#200;|s7&#198;           > C8 7C 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C637736D50, 16 bytes long.
 Data: <&#160;|s7&#198;           > A0 7C 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C637732130, 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 0x000001C637737390, 16 bytes long.
 Data: <x|s7&#198;           > 78 7C 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C637737930, 16 bytes long.
 Data: <P|s7&#198;           > 50 7C 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C6377377A0, 16 bytes long.
 Data: <(|s7&#198;           > 28 7C 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C6377369E0, 16 bytes long.
 Data: < |s7&#198;           > 00 7C 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C6377365C0, 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 0x000001C637737250, 16 bytes long.
 Data: <&#168;&#244;q7&#198;           > A8 F4 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C6377320D0, 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 0x000001C637737200, 16 bytes long.
 Data: < &#244;q7&#198;           > 80 F4 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C637737160, 16 bytes long.
 Data: <X&#244;q7&#198;           > 58 F4 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C6377378E0, 16 bytes long.
 Data: <0&#244;q7&#198;           > 30 F4 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C637736E40, 16 bytes long.
 Data: < &#244;q7&#198;           > 08 F4 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C637736F30, 16 bytes long.
 Data: <&#224;&#243;q7&#198;           > E0 F3 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C637737110, 16 bytes long.
 Data: <&#184;&#243;q7&#198;           > B8 F3 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C637732190, 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 0x000001C637736DA0, 16 bytes long.
 Data: < &#243;q7&#198;           > 90 F3 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C63771F390, 320 bytes long.
 Data: <&#160;ms7&#198;    !s7&#198;   > A0 6D 73 37 C6 01 00 00 90 21 73 37 C6 01 00 00 
{276} normal block at 0x000001C637736EE0, 16 bytes long.
 Data: <&#224;{s7&#198;           > E0 7B 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C637737020, 16 bytes long.
 Data: <&#184;{s7&#198;           > B8 7B 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C6377324F0, 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 0x000001C637736CB0, 16 bytes long.
 Data: < {s7&#198;           > 90 7B 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C637731E30, 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 0x000001C637737890, 16 bytes long.
 Data: <&#216;zs7&#198;           > D8 7A 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C637737700, 16 bytes long.
 Data: <&#176;zs7&#198;           > B0 7A 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C637737750, 16 bytes long.
 Data: < zs7&#198;           > 88 7A 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C6377376B0, 16 bytes long.
 Data: <`zs7&#198;           > 60 7A 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C637736A80, 16 bytes long.
 Data: <8zs7&#198;           > 38 7A 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C637736FD0, 16 bytes long.
 Data: < zs7&#198;           > 10 7A 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C6377370C0, 16 bytes long.
 Data: <0fs7&#198;           > 30 66 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C637736630, 40 bytes long.
 Data: <&#192;ps7&#198;   &#176;t<9&#198;   > C0 70 73 37 C6 01 00 00 B0 74 3C 39 C6 01 00 00 
{262} normal block at 0x000001C637737840, 16 bytes long.
 Data: <&#240;ys7&#198;           > F0 79 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C637737070, 16 bytes long.
 Data: <&#200;ys7&#198;           > C8 79 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C637732BB0, 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 0x000001C637737430, 16 bytes long.
 Data: <&#160;ys7&#198;           > A0 79 73 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C6377379A0, 992 bytes long.
 Data: <0ts7&#198;   &#176;+s7&#198;   > 30 74 73 37 C6 01 00 00 B0 2B 73 37 C6 01 00 00 
{94} normal block at 0x000001C637732C70, 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 0x000001C63772EB60, 16 bytes long.
 Data: <&#176;&#212;q7&#198;           > B0 D4 71 37 C6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C63771D4B0, 40 bytes long.
 Data: <`&#235;r7&#198;   p,s7&#198;   > 60 EB 72 37 C6 01 00 00 70 2C 73 37 C6 01 00 00 
{71} normal block at 0x000001C63772E480, 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 0x000001C63772EA20, 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 0x000001C63772E890, 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 0x000001C63772E5C0, 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 0x000001C63772F010, 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 0x000001C63772E250, 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 0x000001C63772F100, 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 0x000001C63772E7F0, 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 0x000001C63772E4D0, 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 0x000001C63772E980, 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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