Task 38610137

Name hif2a_A20_A33_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND4315_0
Workunit 31563087
Created 15 Apr 2026, 6:46:04 UTC
Sent 15 Apr 2026, 6:46:24 UTC
Report deadline 20 Apr 2026, 6:46:24 UTC
Received 15 Apr 2026, 12:16:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640660
Run time 2 hours 22 min 27 sec
CPU time 2 hours 22 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.86 MB
Peak swap size 9.63 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:47:03 (1732): wrapper (7.9.26016): starting
11:47:03 (1732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
11:47:04 (1732): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:47:04 (1732): 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
14:15:45 (1732): C:/Windows/system32/cmd.exe exited; CPU time 8547.546875
14:15:45 (1732): 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: 157598803 bytes.
Dumping objects ->
{3835196} normal block at 0x000002172764F320, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002172764E9F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000021725976940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x0000021725976A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x00000217259768D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x000002172769D310, 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) : {3835108} normal block at 0x000002172596E410, 8 bytes long.
 Data: <  &#213;%    > 00 00 D5 25 17 02 00 00 
{3833961} normal block at 0x000002172596E5F0, 8 bytes long.
 Data: <&#208;&#211;&#149;%    > D0 D3 95 25 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021725963860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021725961E30, 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 0x0000021725977120, 16 bytes long.
 Data: < ~&#151;%            > 18 7E 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021725977760, 16 bytes long.
 Data: <&#240;}&#151;%            > F0 7D 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021725970F10, 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 0x00000217259773A0, 16 bytes long.
 Data: <&#200;}&#151;%            > C8 7D 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021725976B30, 16 bytes long.
 Data: <&#160;}&#151;%            > A0 7D 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021725977710, 16 bytes long.
 Data: <x}&#151;%            > 78 7D 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021725976CC0, 16 bytes long.
 Data: <P}&#151;%            > 50 7D 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021725976320, 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 0x0000021725976C70, 16 bytes long.
 Data: <H &#151;%            > 48 20 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021725970730, 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 0x0000021725976C20, 16 bytes long.
 Data: <  &#151;%            > 20 20 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000217259778A0, 16 bytes long.
 Data: <&#248; &#151;%            > F8 1F 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000217259776C0, 16 bytes long.
 Data: <&#208; &#151;%            > D0 1F 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000217259774E0, 16 bytes long.
 Data: <&#168; &#151;%            > A8 1F 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021725977170, 16 bytes long.
 Data: <  &#151;%            > 80 1F 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021725977300, 16 bytes long.
 Data: <X &#151;%            > 58 1F 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021725970E50, 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 0x00000217259779E0, 16 bytes long.
 Data: <0 &#151;%            > 30 1F 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021725971F30, 320 bytes long.
 Data: <&#224;y&#151;%    P &#151;%    > E0 79 97 25 17 02 00 00 50 0E 97 25 17 02 00 00 
{276} normal block at 0x0000021725976B80, 16 bytes long.
 Data: <0}&#151;%            > 30 7D 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021725977490, 16 bytes long.
 Data: < }&#151;%            > 08 7D 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021725970910, 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 0x00000217259771C0, 16 bytes long.
 Data: <&#224;|&#151;%            > E0 7C 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217259709D0, 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 0x0000021725977850, 16 bytes long.
 Data: <(|&#151;%            > 28 7C 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021725977350, 16 bytes long.
 Data: < |&#151;%            > 00 7C 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021725976EF0, 16 bytes long.
 Data: <&#216;{&#151;%            > D8 7B 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000217259775D0, 16 bytes long.
 Data: <&#176;{&#151;%            > B0 7B 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021725977080, 16 bytes long.
 Data: < {&#151;%            > 88 7B 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021725977440, 16 bytes long.
 Data: <`{&#151;%            > 60 7B 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021725977670, 16 bytes long.
 Data: < c&#151;%            > 90 63 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021725976390, 40 bytes long.
 Data: <pv&#151;%     &#211;i'    > 70 76 97 25 17 02 00 00 10 D3 69 27 17 02 00 00 
{262} normal block at 0x0000021725976D60, 16 bytes long.
 Data: <@{&#151;%            > 40 7B 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021725977800, 16 bytes long.
 Data: < {&#151;%            > 18 7B 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021725970A90, 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 0x0000021725976F90, 16 bytes long.
 Data: <&#240;z&#151;%            > F0 7A 97 25 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021725977AF0, 992 bytes long.
 Data: < o&#151;%      &#151;%    > 90 6F 97 25 17 02 00 00 90 0A 97 25 17 02 00 00 
{94} normal block at 0x0000021725970CD0, 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 0x000002172596E370, 16 bytes long.
 Data: <P&#207;&#149;%            > 50 CF 95 25 17 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002172595CF50, 40 bytes long.
 Data: <p&#227;&#150;%    &#208; &#151;%    > 70 E3 96 25 17 02 00 00 D0 0C 97 25 17 02 00 00 
{71} normal block at 0x000002172596E4B0, 16 bytes long.
 Data: < &#234;&#196;T&#247;           > 80 EA C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002172596EFF0, 16 bytes long.
 Data: <@&#233;&#196;T&#247;           > 40 E9 C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002172596F1D0, 16 bytes long.
 Data: <&#248;W&#193;T&#247;           > F8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002172596EEB0, 16 bytes long.
 Data: <&#216;W&#193;T&#247;           > D8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002172596F180, 16 bytes long.
 Data: <P &#193;T&#247;           > 50 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002172596EFA0, 16 bytes long.
 Data: <0 &#193;T&#247;           > 30 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002172596EE60, 16 bytes long.
 Data: <&#224; &#193;T&#247;           > E0 02 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002172596E550, 16 bytes long.
 Data: <  &#193;T&#247;           > 10 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002172596F220, 16 bytes long.
 Data: <p &#193;T&#247;           > 70 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002172596E460, 16 bytes long.
 Data: < &#192;&#191;T&#247;           > 18 C0 BF 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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