Task 38615189

Name HIF2A_2_A39_A05_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND9296_0
Workunit 31567491
Created 17 Apr 2026, 16:47:17 UTC
Sent 17 Apr 2026, 17:11:08 UTC
Report deadline 22 Apr 2026, 17:11:08 UTC
Received 17 Apr 2026, 22:58:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 5 hours 42 min 5 sec
CPU time 5 hours 26 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,492.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.30 MB
Peak swap size 12.55 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:17:19 (36356): wrapper (7.9.26016): starting
13:17:19 (36356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
13:17:22 (36356): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:17:22 (36356): 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\BOINC2\slots\4\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\BOINC2\slots\4\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
18:58:09 (36356): C:/Windows/system32/cmd.exe exited; CPU time 19584.968750
18:58:09 (36356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 425282929 bytes.
Dumping objects ->
{3835346} normal block at 0x000001DDBDB079E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x000001DDBBD902C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835324} normal block at 0x000001DDBBD901E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835313} normal block at 0x000001DDBBD90170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000001DDBBD90020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835271} normal block at 0x000001DDBDA1C070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001DDBDA7DD60, 102 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) : {3835257} normal block at 0x000001DDBBD868E0, 8 bytes long.
 Data: <  &#209;&#187;&#221;   > 00 00 D1 BB DD 01 00 00 
{3834588} normal block at 0x000001DDBDA7D730, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001DDBBD86BB0, 8 bytes long.
 Data: <P`&#176;&#189;&#221;   > 50 60 B0 BD DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DDBBD90670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDBBD75D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001DDBBD91F20, 16 bytes long.
 Data: <x;&#217;&#187;&#221;           > 78 3B D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDBBD91DE0, 16 bytes long.
 Data: <P;&#217;&#187;&#221;           > 50 3B D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDBBD8D4D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001DDBBD92240, 16 bytes long.
 Data: <(;&#217;&#187;&#221;           > 28 3B D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDBBD917F0, 16 bytes long.
 Data: < ;&#217;&#187;&#221;           > 00 3B D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDBBD91660, 16 bytes long.
 Data: <&#216;:&#217;&#187;&#221;           > D8 3A D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDBBD91610, 16 bytes long.
 Data: <&#176;:&#217;&#187;&#221;           > B0 3A D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDBBD90100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001DDBBD917A0, 16 bytes long.
 Data: <&#232;\&#215;&#187;&#221;           > E8 5C D7 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDBBD8CE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001DDBBD920B0, 16 bytes long.
 Data: <&#192;\&#215;&#187;&#221;           > C0 5C D7 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDBBD922E0, 16 bytes long.
 Data: < \&#215;&#187;&#221;           > 98 5C D7 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DDBBD91520, 16 bytes long.
 Data: <p\&#215;&#187;&#221;           > 70 5C D7 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDBBD91BB0, 16 bytes long.
 Data: <H\&#215;&#187;&#221;           > 48 5C D7 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDBBD91CA0, 16 bytes long.
 Data: < \&#215;&#187;&#221;           > 20 5C D7 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDBBD91B10, 16 bytes long.
 Data: <&#248;[&#215;&#187;&#221;           > F8 5B D7 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDBBD8D8F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001DDBBD91B60, 16 bytes long.
 Data: <&#208;[&#215;&#187;&#221;           > D0 5B D7 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDBBD75BD0, 320 bytes long.
 Data: <` &#217;&#187;&#221;   &#240;&#216;&#216;&#187;&#221;   > 60 1B D9 BB DD 01 00 00 F0 D8 D8 BB DD 01 00 00 
{269} normal block at 0x000001DDBBD915C0, 16 bytes long.
 Data: < :&#217;&#187;&#221;           > 90 3A D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDBBD91AC0, 16 bytes long.
 Data: <h:&#217;&#187;&#221;           > 68 3A D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDBBD8D170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001DDBBD92060, 16 bytes long.
 Data: <@:&#217;&#187;&#221;           > 40 3A D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDBBD8D290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001DDBBD91480, 16 bytes long.
 Data: < 9&#217;&#187;&#221;           > 88 39 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDBBD92150, 16 bytes long.
 Data: <`9&#217;&#187;&#221;           > 60 39 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DDBBD91750, 16 bytes long.
 Data: <89&#217;&#187;&#221;           > 38 39 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDBBD91E80, 16 bytes long.
 Data: < 9&#217;&#187;&#221;           > 10 39 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDBBD91570, 16 bytes long.
 Data: <&#232;8&#217;&#187;&#221;           > E8 38 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DDBBD91E30, 16 bytes long.
 Data: <&#192;8&#217;&#187;&#221;           > C0 38 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DDBBD91D90, 16 bytes long.
 Data: <  &#217;&#187;&#221;           > 90 00 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DDBBD90090, 40 bytes long.
 Data: <  &#217;&#187;&#221;   p&#192;&#161;&#189;&#221;   > 90 1D D9 BB DD 01 00 00 70 C0 A1 BD DD 01 00 00 
{255} normal block at 0x000001DDBBD91A20, 16 bytes long.
 Data: <&#160;8&#217;&#187;&#221;           > A0 38 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DDBBD914D0, 16 bytes long.
 Data: <x8&#217;&#187;&#221;           > 78 38 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DDBBD8CD50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001DDBBD919D0, 16 bytes long.
 Data: <P8&#217;&#187;&#221;           > 50 38 D9 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DDBBD93850, 992 bytes long.
 Data: <&#208; &#217;&#187;&#221;   P&#205;&#216;&#187;&#221;   > D0 19 D9 BB DD 01 00 00 50 CD D8 BB DD 01 00 00 
{87} normal block at 0x000001DDBBD8D530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001DDBBD86930, 16 bytes long.
 Data: <&#160;&#252;&#216;&#187;&#221;           > A0 FC D8 BB DD 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001DDBBD8FCA0, 40 bytes long.
 Data: <0i&#216;&#187;&#221;   0&#213;&#216;&#187;&#221;   > 30 69 D8 BB DD 01 00 00 30 D5 D8 BB DD 01 00 00 
{64} normal block at 0x000001DDBBD86FC0, 16 bytes long.
 Data: < &#234; &#240;&#247;           > 80 EA 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDBBD86F70, 16 bytes long.
 Data: <@&#233; &#240;&#247;           > 40 E9 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDBBD86C50, 16 bytes long.
 Data: <&#248;W &#240;&#247;           > F8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DDBBD87510, 16 bytes long.
 Data: <&#216;W &#240;&#247;           > D8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DDBBD86F20, 16 bytes long.
 Data: <P  &#240;&#247;           > 50 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DDBBD87290, 16 bytes long.
 Data: <0  &#240;&#247;           > 30 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DDBBD87420, 16 bytes long.
 Data: <&#224;  &#240;&#247;           > E0 02 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DDBBD867A0, 16 bytes long.
 Data: <   &#240;&#247;           > 10 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DDBBD86E30, 16 bytes long.
 Data: <p  &#240;&#247;           > 70 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DDBBD86E80, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 0C F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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