Task 38614902

Name HIF2A_2_A18_A22_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND8750_1
Workunit 31566861
Created 17 Apr 2026, 13:58:15 UTC
Sent 17 Apr 2026, 13:58:19 UTC
Report deadline 22 Apr 2026, 13:58:19 UTC
Received 17 Apr 2026, 18:31:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602970
Run time 4 hours 18 min 29 sec
CPU time 4 hours 18 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,534.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 406.41 MB
Peak swap size 6.39 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
10:17:25 (79568): wrapper (7.9.26016): starting
10:17:25 (79568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
10:17:26 (79568): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:17:26 (79568): 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
14:31:18 (79568): C:/Windows/system32/cmd.exe exited; CPU time 15509.937500
14:31:18 (79568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 263229563 bytes.
Dumping objects ->
{3835266} normal block at 0x000002374EAFC8B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000002374EAFCF40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000002374EAFC300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x000002374EAFC680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002374CF8E2F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x000002374EB45870, 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) : {3835178} normal block at 0x000002374CF87600, 8 bytes long.
 Data: <  &#246;L7   > 00 00 F6 4C 37 02 00 00 
{3833957} normal block at 0x000002374CF86ED0, 8 bytes long.
 Data: < K&#189;N7   > 80 4B BD 4E 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002374CF948E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002374CF76420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002374CF91F90, 16 bytes long.
 Data: <hE&#249;L7           > 68 45 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002374CF92490, 16 bytes long.
 Data: <@E&#249;L7           > 40 45 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002374CF8C0C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002374CF91D60, 16 bytes long.
 Data: < E&#249;L7           > 18 45 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002374CF92080, 16 bytes long.
 Data: <&#240;D&#249;L7           > F0 44 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002374CF91D10, 16 bytes long.
 Data: <&#200;D&#249;L7           > C8 44 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002374CF923A0, 16 bytes long.
 Data: <&#160;D&#249;L7           > A0 44 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002374CF8E130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002374CF91DB0, 16 bytes long.
 Data: <&#184;c&#247;L7           > B8 63 F7 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002374CF8C060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002374CF92350, 16 bytes long.
 Data: < c&#247;L7           > 90 63 F7 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002374CF91EF0, 16 bytes long.
 Data: <hc&#247;L7           > 68 63 F7 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002374CF92210, 16 bytes long.
 Data: <@c&#247;L7           > 40 63 F7 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002374CF921C0, 16 bytes long.
 Data: < c&#247;L7           > 18 63 F7 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002374CF92B70, 16 bytes long.
 Data: <&#240;b&#247;L7           > F0 62 F7 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002374CF92760, 16 bytes long.
 Data: <&#200;b&#247;L7           > C8 62 F7 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002374CF8C360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002374CF922B0, 16 bytes long.
 Data: <&#160;b&#247;L7           > A0 62 F7 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002374CF762A0, 320 bytes long.
 Data: <&#176;"&#249;L7   `&#195;&#248;L7   > B0 22 F9 4C 37 02 00 00 60 C3 F8 4C 37 02 00 00 
{274} normal block at 0x000002374CF92440, 16 bytes long.
 Data: < D&#249;L7           > 80 44 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002374CF924E0, 16 bytes long.
 Data: <XD&#249;L7           > 58 44 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002374CF8BCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002374CF92710, 16 bytes long.
 Data: <0D&#249;L7           > 30 44 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002374CF8CA20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002374CF92B20, 16 bytes long.
 Data: <xC&#249;L7           > 78 43 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002374CF91E50, 16 bytes long.
 Data: <PC&#249;L7           > 50 43 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002374CF926C0, 16 bytes long.
 Data: <(C&#249;L7           > 28 43 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002374CF91EA0, 16 bytes long.
 Data: < C&#249;L7           > 00 43 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002374CF92AD0, 16 bytes long.
 Data: <&#216;B&#249;L7           > D8 42 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002374CF91E00, 16 bytes long.
 Data: <&#176;B&#249;L7           > B0 42 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002374CF92BC0, 16 bytes long.
 Data: <p&#230;&#248;L7           > 70 E6 F8 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002374CF8E670, 40 bytes long.
 Data: <&#192;+&#249;L7   pX&#180;N7   > C0 2B F9 4C 37 02 00 00 70 58 B4 4E 37 02 00 00 
{260} normal block at 0x000002374CF928F0, 16 bytes long.
 Data: < B&#249;L7           > 90 42 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002374CF92A80, 16 bytes long.
 Data: <hB&#249;L7           > 68 42 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002374CF8BE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002374CF929E0, 16 bytes long.
 Data: <@B&#249;L7           > 40 42 F9 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002374CF94240, 992 bytes long.
 Data: <&#224;)&#249;L7    &#190;&#248;L7   > E0 29 F9 4C 37 02 00 00 80 BE F8 4C 37 02 00 00 
{92} normal block at 0x000002374CF8C4E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002374CF87740, 16 bytes long.
 Data: <&#208;&#227;&#248;L7           > D0 E3 F8 4C 37 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002374CF8E3D0, 40 bytes long.
 Data: <@w&#248;L7   &#224;&#196;&#248;L7   > 40 77 F8 4C 37 02 00 00 E0 C4 F8 4C 37 02 00 00 
{69} normal block at 0x000002374CF879C0, 16 bytes long.
 Data: < &#234;&#225;&#173;&#246;           > 80 EA E1 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002374CF87BA0, 16 bytes long.
 Data: <@&#233;&#225;&#173;&#246;           > 40 E9 E1 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002374CF87B50, 16 bytes long.
 Data: <&#248;W&#222;&#173;&#246;           > F8 57 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002374CF87290, 16 bytes long.
 Data: <&#216;W&#222;&#173;&#246;           > D8 57 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002374CF86D90, 16 bytes long.
 Data: <P &#222;&#173;&#246;           > 50 04 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002374CF86E80, 16 bytes long.
 Data: <0 &#222;&#173;&#246;           > 30 04 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002374CF87AB0, 16 bytes long.
 Data: <&#224; &#222;&#173;&#246;           > E0 02 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002374CF87560, 16 bytes long.
 Data: <  &#222;&#173;&#246;           > 10 04 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002374CF876F0, 16 bytes long.
 Data: <p &#222;&#173;&#246;           > 70 04 DE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002374CF876A0, 16 bytes long.
 Data: < &#192;&#220;&#173;&#246;           > 18 C0 DC AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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