Task 38621886

Name hif2a_A17_A25_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND6958_0
Workunit 31572725
Created 20 Apr 2026, 12:00:36 UTC
Sent 20 Apr 2026, 12:00:37 UTC
Report deadline 25 Apr 2026, 12:00:37 UTC
Received 22 Apr 2026, 3:03:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 15 hours 36 min 47 sec
CPU time 15 hours 34 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,814.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 405.18 MB
Peak swap size 12.37 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:28:30 (21204): wrapper (7.9.26016): starting
13:28:30 (21204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
13:28:32 (21204): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:28:32 (21204): 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\25\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\25\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
05:02:29 (21204): C:/Windows/system32/cmd.exe exited; CPU time 56086.187500
05:02:29 (21204): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 663685167 bytes.
Dumping objects ->
{3835251} normal block at 0x000001C4C68A0D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001C4C68A1330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001C4C68A0ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001C4C68A0DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001C4C68A0A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001C4C69953B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001C4C6A231E0, 120 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) : {3835162} normal block at 0x000001C4C4DE7730, 8 bytes long.
 Data: <  t&#198;&#196;   > 00 00 74 C6 C4 01 00 00 
{3834553} normal block at 0x000001C4C6A22D60, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001C4C4DE76E0, 8 bytes long.
 Data: <@C&#162;&#198;&#196;   > 40 43 A2 C6 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C4C4DF3D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C4C4DDDC20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C4C4DF58F0, 16 bytes long.
 Data: <&#168;_&#223;&#196;&#196;           > A8 5F DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C4C4DF5BC0, 16 bytes long.
 Data: < _&#223;&#196;&#196;           > 80 5F DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C4C4DEDBD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C4C4DF53A0, 16 bytes long.
 Data: <X_&#223;&#196;&#196;           > 58 5F DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C4C4DF5620, 16 bytes long.
 Data: <0_&#223;&#196;&#196;           > 30 5F DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C4C4DF5210, 16 bytes long.
 Data: < _&#223;&#196;&#196;           > 08 5F DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C4C4DF55D0, 16 bytes long.
 Data: <&#224;^&#223;&#196;&#196;           > E0 5E DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C4C4DEDAC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C4C4DF5B70, 16 bytes long.
 Data: <H\&#221;&#196;&#196;           > 48 5C DD C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C4C4DEE530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C4C4DF5580, 16 bytes long.
 Data: < \&#221;&#196;&#196;           > 20 5C DD C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C4C4DF5B20, 16 bytes long.
 Data: <&#248;[&#221;&#196;&#196;           > F8 5B DD C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C4C4DF5300, 16 bytes long.
 Data: <&#208;[&#221;&#196;&#196;           > D0 5B DD C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C4C4DF4D10, 16 bytes long.
 Data: <&#168;[&#221;&#196;&#196;           > A8 5B DD C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C4C4DF5530, 16 bytes long.
 Data: < [&#221;&#196;&#196;           > 80 5B DD C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C4C4DF4FE0, 16 bytes long.
 Data: <X[&#221;&#196;&#196;           > 58 5B DD C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4C4DEE590, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x000001C4C4DF4F90, 16 bytes long.
 Data: <0[&#221;&#196;&#196;           > 30 5B DD C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C4C4DD5B30, 320 bytes long.
 Data: < O&#223;&#196;&#196;    &#229;&#222;&#196;&#196;   > 90 4F DF C4 C4 01 00 00 90 E5 DE C4 C4 01 00 00 
{271} normal block at 0x000001C4C4DF4DB0, 16 bytes long.
 Data: <&#192;^&#223;&#196;&#196;           > C0 5E DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C4C4DF4CC0, 16 bytes long.
 Data: < ^&#223;&#196;&#196;           > 98 5E DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4C4DEE0B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C4C4DF5170, 16 bytes long.
 Data: <p^&#223;&#196;&#196;           > 70 5E DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C4C4DEEAD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C4C4DF5120, 16 bytes long.
 Data: <&#184;]&#223;&#196;&#196;           > B8 5D DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C4C4DF50D0, 16 bytes long.
 Data: < ]&#223;&#196;&#196;           > 90 5D DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C4C4DF4EA0, 16 bytes long.
 Data: <h]&#223;&#196;&#196;           > 68 5D DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C4C4DF5760, 16 bytes long.
 Data: <@]&#223;&#196;&#196;           > 40 5D DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C4C4DF51C0, 16 bytes long.
 Data: < ]&#223;&#196;&#196;           > 18 5D DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C4C4DF4E50, 16 bytes long.
 Data: <&#240;\&#223;&#196;&#196;           > F0 5C DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C4C4DF5490, 16 bytes long.
 Data: <P&#218;&#222;&#196;&#196;           > 50 DA DE C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C4C4DEDA50, 40 bytes long.
 Data: < T&#223;&#196;&#196;   &#176;S &#198;&#196;   > 90 54 DF C4 C4 01 00 00 B0 53 99 C6 C4 01 00 00 
{257} normal block at 0x000001C4C4DF5030, 16 bytes long.
 Data: <&#208;\&#223;&#196;&#196;           > D0 5C DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C4C4DF4F40, 16 bytes long.
 Data: <&#168;\&#223;&#196;&#196;           > A8 5C DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C4C4DEE8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C4C4DF5710, 16 bytes long.
 Data: < \&#223;&#196;&#196;           > 80 5C DF C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C4C4DF5C80, 992 bytes long.
 Data: < W&#223;&#196;&#196;   &#240;&#232;&#222;&#196;&#196;   > 10 57 DF C4 C4 01 00 00 F0 E8 DE C4 C4 01 00 00 
{89} normal block at 0x000001C4C4DEE890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C4C4DE7C80, 16 bytes long.
 Data: <&#208;&#214;&#222;&#196;&#196;           > D0 D6 DE C4 C4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C4C4DED6D0, 40 bytes long.
 Data: < |&#222;&#196;&#196;    &#232;&#222;&#196;&#196;   > 80 7C DE C4 C4 01 00 00 90 E8 DE C4 C4 01 00 00 
{66} normal block at 0x000001C4C4DE7BE0, 16 bytes long.
 Data: < &#234;&#201;%&#247;           > 80 EA C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C4C4DE7E10, 16 bytes long.
 Data: <@&#233;&#201;%&#247;           > 40 E9 C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4C4DE8040, 16 bytes long.
 Data: <&#248;W&#198;%&#247;           > F8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C4C4DE7A00, 16 bytes long.
 Data: <&#216;W&#198;%&#247;           > D8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C4C4DE7460, 16 bytes long.
 Data: <P &#198;%&#247;           > 50 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C4C4DE7D70, 16 bytes long.
 Data: <0 &#198;%&#247;           > 30 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C4C4DE7B40, 16 bytes long.
 Data: <&#224; &#198;%&#247;           > E0 02 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C4C4DE7550, 16 bytes long.
 Data: <  &#198;%&#247;           > 10 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C4C4DE75F0, 16 bytes long.
 Data: <p &#198;%&#247;           > 70 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C4C4DE79B0, 16 bytes long.
 Data: < &#192;&#196;%&#247;           > 18 C0 C4 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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