Task 38618942

Name HIF2A_2_A12_A23_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND2029_0
Workunit 31570362
Created 18 Apr 2026, 17:13:09 UTC
Sent 18 Apr 2026, 17:13:11 UTC
Report deadline 23 Apr 2026, 17:13:11 UTC
Received 19 Apr 2026, 1:39:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 487743
Run time 4 hours 6 min 7 sec
CPU time 4 hours 6 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,320.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.52 MB
Peak swap size 12.45 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:38:44 (30732): wrapper (7.9.26016): starting
23:38:45 (30732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
23:38:47 (30732): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:38:47 (30732): 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\22\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\22\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
03:39:24 (30732): C:/Windows/system32/cmd.exe exited; CPU time 14767.687500
03:39:24 (30732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 223341349 bytes.
Dumping objects ->
{3835308} normal block at 0x00000123E955D020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x00000123E955C760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000123E955C990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x00000123E77F3920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x00000123E77F3840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x00000123E95A4CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x00000123E95BE000, 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) : {3835219} normal block at 0x00000123E77ECE10, 8 bytes long.
 Data: <  &#204;&#231;#   > 00 00 CC E7 23 01 00 00 
{3834585} normal block at 0x00000123E95BE370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000123E77ED4F0, 8 bytes long.
 Data: < H`&#233;#   > 20 48 60 E9 23 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000123E77E0E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000123E77E2310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000123E77F6030, 16 bytes long.
 Data: <hd &#231;#           > 68 64 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000123E77F5EF0, 16 bytes long.
 Data: <@d &#231;#           > 40 64 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000123E77F0890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000123E77F5A90, 16 bytes long.
 Data: < d &#231;#           > 18 64 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000123E77F5D60, 16 bytes long.
 Data: <&#240;c &#231;#           > F0 63 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000123E77F5B30, 16 bytes long.
 Data: <&#200;c &#231;#           > C8 63 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000123E77F5400, 16 bytes long.
 Data: <&#160;c &#231;#           > A0 63 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000123E77F3A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000123E77F5B80, 16 bytes long.
 Data: <x&#247;}&#231;#           > 78 F7 7D E7 23 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000123E77F0B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000123E77F6080, 16 bytes long.
 Data: <P&#247;}&#231;#           > 50 F7 7D E7 23 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000123E77F51D0, 16 bytes long.
 Data: <(&#247;}&#231;#           > 28 F7 7D E7 23 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000123E77F5D10, 16 bytes long.
 Data: < &#247;}&#231;#           > 00 F7 7D E7 23 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000123E77F5E50, 16 bytes long.
 Data: <&#216;&#246;}&#231;#           > D8 F6 7D E7 23 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000123E77F5CC0, 16 bytes long.
 Data: <&#176;&#246;}&#231;#           > B0 F6 7D E7 23 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000123E77F5EA0, 16 bytes long.
 Data: < &#246;}&#231;#           > 88 F6 7D E7 23 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000123E77F13D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000123E77F5900, 16 bytes long.
 Data: <`&#246;}&#231;#           > 60 F6 7D E7 23 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000123E77DF660, 320 bytes long.
 Data: < Y &#231;#   &#208;  &#231;#   > 00 59 7F E7 23 01 00 00 D0 13 7F E7 23 01 00 00 
{278} normal block at 0x00000123E77F5720, 16 bytes long.
 Data: < c &#231;#           > 80 63 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000123E77F5C70, 16 bytes long.
 Data: <Xc &#231;#           > 58 63 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000123E77F06B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000123E77F5A40, 16 bytes long.
 Data: <0c &#231;#           > 30 63 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000123E77F0E30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000123E77F5310, 16 bytes long.
 Data: <xb &#231;#           > 78 62 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000123E77F59F0, 16 bytes long.
 Data: <Pb &#231;#           > 50 62 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000123E77F5C20, 16 bytes long.
 Data: <(b &#231;#           > 28 62 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000123E77F56D0, 16 bytes long.
 Data: < b &#231;#           > 00 62 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000123E77F5630, 16 bytes long.
 Data: <&#216;a &#231;#           > D8 61 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000123E77F5810, 16 bytes long.
 Data: <&#176;a &#231;#           > B0 61 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000123E77F5590, 16 bytes long.
 Data: <&#224;: &#231;#           > E0 3A 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000123E77F3AE0, 40 bytes long.
 Data: < U &#231;#   &#160;LZ&#233;#   > 90 55 7F E7 23 01 00 00 A0 4C 5A E9 23 01 00 00 
{264} normal block at 0x00000123E77F5DB0, 16 bytes long.
 Data: < a &#231;#           > 90 61 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000123E77F5950, 16 bytes long.
 Data: <ha &#231;#           > 68 61 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000123E77F0A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000123E77F5AE0, 16 bytes long.
 Data: <@a &#231;#           > 40 61 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000123E77F6140, 992 bytes long.
 Data: <&#224;Z &#231;#   p  &#231;#   > E0 5A 7F E7 23 01 00 00 70 0A 7F E7 23 01 00 00 
{96} normal block at 0x00000123E77F14F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000123E77ED8B0, 16 bytes long.
 Data: <&#192;; &#231;#           > C0 3B 7F E7 23 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000123E77F3BC0, 40 bytes long.
 Data: <&#176;&#216;~&#231;#   &#240;  &#231;#   > B0 D8 7E E7 23 01 00 00 F0 14 7F E7 23 01 00 00 
{73} normal block at 0x00000123E77EDCC0, 16 bytes long.
 Data: < &#234;M&#244;&#247;           > 80 EA 4D F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000123E77EDAE0, 16 bytes long.
 Data: <@&#233;M&#244;&#247;           > 40 E9 4D F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000123E77EDBD0, 16 bytes long.
 Data: <&#248;WJ&#244;&#247;           > F8 57 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000123E77ED810, 16 bytes long.
 Data: <&#216;WJ&#244;&#247;           > D8 57 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000123E77ECDC0, 16 bytes long.
 Data: <P J&#244;&#247;           > 50 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000123E77ED1D0, 16 bytes long.
 Data: <0 J&#244;&#247;           > 30 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000123E77ED040, 16 bytes long.
 Data: <&#224; J&#244;&#247;           > E0 02 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000123E77ED590, 16 bytes long.
 Data: <  J&#244;&#247;           > 10 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000123E77EDB30, 16 bytes long.
 Data: <p J&#244;&#247;           > 70 04 4A F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000123E77ED130, 16 bytes long.
 Data: < &#192;H&#244;&#247;           > 18 C0 48 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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