Task 38622266

Name HIF2A_2_A14_A05_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND0003_0
Workunit 31573060
Created 20 Apr 2026, 15:52:04 UTC
Sent 20 Apr 2026, 15:52:09 UTC
Report deadline 25 Apr 2026, 15:52:09 UTC
Received 20 Apr 2026, 22:56:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 2 hours 33 min 56 sec
CPU time 2 hours 30 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 432.79 MB
Peak swap size 3.38 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:22:22 (2472): wrapper (7.9.26016): starting
23:22:22 (2472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
23:22:23 (2472): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:22:23 (2472): 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
01:55:54 (2472): C:/Windows/system32/cmd.exe exited; CPU time 9035.515625
01:55:54 (2472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 114965317 bytes.
Dumping objects ->
{3835231} normal block at 0x000001F22812E420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001F22812E490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001F22812E3B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001F226603290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001F2266031B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001F228176830, 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) : {3835143} normal block at 0x000001F2265F91A0, 8 bytes long.
 Data: <   (&#242;   > 00 00 05 28 F2 01 00 00 
{3833938} normal block at 0x000001F2265F9380, 8 bytes long.
 Data: <&#176;* (&#242;   > B0 2A 20 28 F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x000001F2265EF250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F2265EAB00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x000001F2266064D0, 16 bytes long.
 Data: < i`&&#242;           > 08 69 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F226606480, 16 bytes long.
 Data: <&#224;h`&&#242;           > E0 68 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F2265FF1D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x000001F2266060C0, 16 bytes long.
 Data: <&#184;h`&&#242;           > B8 68 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F226606250, 16 bytes long.
 Data: <&#144;h`&&#242;           > 90 68 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F226605FD0, 16 bytes long.
 Data: <hh`&&#242;           > 68 68 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F2266057B0, 16 bytes long.
 Data: <@h`&&#242;           > 40 68 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F226602DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x000001F226605A30, 16 bytes long.
 Data: <&#168;&#217;^&&#242;           > A8 D9 5E 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F2265FF110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x000001F226606160, 16 bytes long.
 Data: <&#128;&#217;^&&#242;           > 80 D9 5E 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F226605F80, 16 bytes long.
 Data: <X&#217;^&&#242;           > 58 D9 5E 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F226605C60, 16 bytes long.
 Data: <0&#217;^&&#242;           > 30 D9 5E 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F226605F30, 16 bytes long.
 Data: < &#217;^&&#242;           > 08 D9 5E 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F226606110, 16 bytes long.
 Data: <&#224;&#216;^&&#242;           > E0 D8 5E 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F226605850, 16 bytes long.
 Data: <&#184;&#216;^&&#242;           > B8 D8 5E 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F2265FEE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x000001F226605E90, 16 bytes long.
 Data: <&#144;&#216;^&&#242;           > 90 D8 5E 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F2265ED890, 320 bytes long.
 Data: <&#144;^`&&#242;    &#238;_&&#242;   > 90 5E 60 26 F2 01 00 00 10 EE 5F 26 F2 01 00 00 
{262} normal block at 0x000001F226605D50, 16 bytes long.
 Data: < h`&&#242;           > 20 68 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F2266059E0, 16 bytes long.
 Data: <&#248;g`&&#242;           > F8 67 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F2265FF470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x000001F226605760, 16 bytes long.
 Data: <&#208;g`&&#242;           > D0 67 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F2265FF6B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x000001F226605B70, 16 bytes long.
 Data: < g`&&#242;           > 18 67 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F226605800, 16 bytes long.
 Data: <&#240;f`&&#242;           > F0 66 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F226605620, 16 bytes long.
 Data: <&#200;f`&&#242;           > C8 66 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F226605E40, 16 bytes long.
 Data: <&#160;f`&&#242;           > A0 66 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F226605DF0, 16 bytes long.
 Data: <xf`&&#242;           > 78 66 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F226605CB0, 16 bytes long.
 Data: <Pf`&&#242;           > 50 66 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F226605AD0, 16 bytes long.
 Data: <&#192;4`&&#242;           > C0 34 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F2266034C0, 40 bytes long.
 Data: <&#208;Z`&&#242;   0h (&#242;   > D0 5A 60 26 F2 01 00 00 30 68 17 28 F2 01 00 00 
{248} normal block at 0x000001F226606070, 16 bytes long.
 Data: <0f`&&#242;           > 30 66 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001F226605EE0, 16 bytes long.
 Data: < f`&&#242;           > 08 66 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x000001F2265FEC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x000001F226606340, 16 bytes long.
 Data: <&#224;e`&&#242;           > E0 65 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x000001F2266065E0, 992 bytes long.
 Data: <@c`&&#242;   &#144;&#236;_&&#242;   > 40 63 60 26 F2 01 00 00 90 EC 5F 26 F2 01 00 00 
{80} normal block at 0x000001F2265FF290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x000001F2265F9150, 16 bytes long.
 Data: <`0`&&#242;           > 60 30 60 26 F2 01 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001F226603060, 40 bytes long.
 Data: <P&#145;_&&#242;   &#144;&#242;_&&#242;   > 50 91 5F 26 F2 01 00 00 90 F2 5F 26 F2 01 00 00 
{57} normal block at 0x000001F2265F8D90, 16 bytes long.
 Data: <&#128;&#234;&#206;&#141;&#246;           > 80 EA CE 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F2265F90B0, 16 bytes long.
 Data: <@&#233;&#206;&#141;&#246;           > 40 E9 CE 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F2265F9100, 16 bytes long.
 Data: <&#248;W&#203;&#141;&#246;           > F8 57 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F2265F96A0, 16 bytes long.
 Data: <&#216;W&#203;&#141;&#246;           > D8 57 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F2265F97E0, 16 bytes long.
 Data: <P &#203;&#141;&#246;           > 50 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001F2265F8B10, 16 bytes long.
 Data: <0 &#203;&#141;&#246;           > 30 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001F2265F8AC0, 16 bytes long.
 Data: <&#224; &#203;&#141;&#246;           > E0 02 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x000001F2265F9600, 16 bytes long.
 Data: <  &#203;&#141;&#246;           > 10 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x000001F2265F9740, 16 bytes long.
 Data: <p &#203;&#141;&#246;           > 70 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x000001F2265F8E80, 16 bytes long.
 Data: < &#192;&#201;&#141;&#246;           > 18 C0 C9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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