Task 38616067

Name HIF2A_2_A29_A37_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND0873_0
Workunit 31568126
Created 17 Apr 2026, 18:19:03 UTC
Sent 17 Apr 2026, 18:19:11 UTC
Report deadline 22 Apr 2026, 18:19:11 UTC
Received 17 Apr 2026, 21:05:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648017
Run time 2 hours 41 min 23 sec
CPU time 2 hours 39 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,586.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.36 MB
Peak swap size 9.77 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:24:43 (1908): wrapper (7.9.26016): starting
20:24:43 (1908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
20:24:44 (1908): Library/usr/bin/tar.exe exited; CPU time 0.078125
20:24:44 (1908): 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
23:04:57 (1908): C:/Windows/system32/cmd.exe exited; CPU time 9578.390625
23:04:57 (1908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 167612017 bytes.
Dumping objects ->
{3835520} normal block at 0x000001902606D280, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001902606CBF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x000001902606CE90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835487} normal block at 0x000001902606CF00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000001902606D0C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835445} normal block at 0x0000019027D1F620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x00000190260A1100, 139 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) : {3835431} normal block at 0x000001902603EB20, 8 bytes long.
 Data: <  &#251;%    > 00 00 FB 25 90 01 00 00 
{3834688} normal block at 0x00000190260A1AC0, 139 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001902603F0C0, 8 bytes long.
 Data: < &#235; &    > 80 EB 11 26 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019026035D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019026034960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000019026049C70, 16 bytes long.
 Data: <&#184;I &            > B8 49 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001902604A210, 16 bytes long.
 Data: < I &            > 90 49 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019026044E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001902604A5D0, 16 bytes long.
 Data: <hI &            > 68 49 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001902604A4E0, 16 bytes long.
 Data: <@I &            > 40 49 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019026049B80, 16 bytes long.
 Data: < I &            > 18 49 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000190260497C0, 16 bytes long.
 Data: <&#240;H &            > F0 48 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019026043CE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000019026049B30, 16 bytes long.
 Data: <&#200;  &            > C8 1E 03 26 90 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000190260455B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000019026049810, 16 bytes long.
 Data: <&#160;  &            > A0 1E 03 26 90 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019026049D10, 16 bytes long.
 Data: <x  &            > 78 1E 03 26 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019026049E00, 16 bytes long.
 Data: <P  &            > 50 1E 03 26 90 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000190260499A0, 16 bytes long.
 Data: <(  &            > 28 1E 03 26 90 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019026049DB0, 16 bytes long.
 Data: <   &            > 00 1E 03 26 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000190260499F0, 16 bytes long.
 Data: <&#216;  &            > D8 1D 03 26 90 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019026045130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000019026049FE0, 16 bytes long.
 Data: <&#176;  &            > B0 1D 03 26 90 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019026031DB0, 320 bytes long.
 Data: <&#224;&#159; &    0Q &    > E0 9F 04 26 90 01 00 00 30 51 04 26 90 01 00 00 
{275} normal block at 0x000001902604A440, 16 bytes long.
 Data: <&#208;H &            > D0 48 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019026049A90, 16 bytes long.
 Data: <&#168;H &            > A8 48 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000190260456D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001902604A6C0, 16 bytes long.
 Data: < H &            > 80 48 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000190260454F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001902604A620, 16 bytes long.
 Data: <&#200;G &            > C8 47 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001902604A3F0, 16 bytes long.
 Data: <&#160;G &            > A0 47 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019026049C20, 16 bytes long.
 Data: <xG &            > 78 47 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001902604A1C0, 16 bytes long.
 Data: <PG &            > 50 47 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001902604A490, 16 bytes long.
 Data: <(G &            > 28 47 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001902604A530, 16 bytes long.
 Data: < G &            > 00 47 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001902604A3A0, 16 bytes long.
 Data: < 8 &            > 10 38 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019026043810, 40 bytes long.
 Data: <&#160;&#163; &     &#246;&#209;'    > A0 A3 04 26 90 01 00 00 20 F6 D1 27 90 01 00 00 
{261} normal block at 0x0000019026049950, 16 bytes long.
 Data: <&#224;F &            > E0 46 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019026049D60, 16 bytes long.
 Data: <&#184;F &            > B8 46 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019026045190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000019026049EF0, 16 bytes long.
 Data: < F &            > 90 46 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019026044690, 992 bytes long.
 Data: <&#240;&#158; &     Q &    > F0 9E 04 26 90 01 00 00 90 51 04 26 90 01 00 00 
{93} normal block at 0x0000019026044EF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001902603EF80, 16 bytes long.
 Data: < < &            > 00 3C 04 26 90 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019026043C00, 40 bytes long.
 Data: < &#239; &    &#240;N &    > 80 EF 03 26 90 01 00 00 F0 4E 04 26 90 01 00 00 
{70} normal block at 0x000001902603E620, 16 bytes long.
 Data: < &#234; &#245;&#247;           > 80 EA 7F F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001902603ED50, 16 bytes long.
 Data: <@&#233; &#245;&#247;           > 40 E9 7F F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001902603E350, 16 bytes long.
 Data: <&#248;W|&#245;&#247;           > F8 57 7C F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001902603EAD0, 16 bytes long.
 Data: <&#216;W|&#245;&#247;           > D8 57 7C F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001902603E850, 16 bytes long.
 Data: <P |&#245;&#247;           > 50 04 7C F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001902603E990, 16 bytes long.
 Data: <0 |&#245;&#247;           > 30 04 7C F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001902603E440, 16 bytes long.
 Data: <&#224; |&#245;&#247;           > E0 02 7C F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001902603E8F0, 16 bytes long.
 Data: <  |&#245;&#247;           > 10 04 7C F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001902603E580, 16 bytes long.
 Data: <p |&#245;&#247;           > 70 04 7C F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001902603E800, 16 bytes long.
 Data: < &#192;z&#245;&#247;           > 18 C0 7A F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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