Task 38582466

Name HIF2A_A21_A02_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0310_0
Workunit 31546776
Created 13 Dec 2025, 5:27:09 UTC
Sent 13 Dec 2025, 5:27:14 UTC
Report deadline 18 Dec 2025, 5:27:14 UTC
Received 13 Dec 2025, 8:49:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627320
Run time 3 hours 21 min 49 sec
CPU time 4 hours 39 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,969.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 527.62 MB
Peak swap size 24.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:29:17 (27556): wrapper (7.9.26016): starting
21:29:17 (27556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A02_0.pdb
QB_A21_A02_0.xml
QB_A21_A02_equil.pdb
QB_A21_A02.inpcrd
QB_A21_A02_input.yaml
QB_A21_A02_mdlambda.pdb
QB_A21_A02_min.pdb
QB_A21_A02_npt.pdb
QB_A21_A02.pdb
QB_A21_A02.prmtop
QB_A21_A02_sys.xml
QB_A21_A02_therm.pdb
run.bat
run.sh
21:29:19 (27556): Library/usr/bin/tar.exe exited; CPU time 1676.468750
21:29:19 (27556): 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 'U:\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 'U:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:48:16 (27556): C:/Windows/system32/cmd.exe exited; CPU time 15084.375000
00:48:16 (27556): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 226910702 bytes.
Dumping objects ->
{3835246} normal block at 0x0000024BDC27B8E0, 48 bytes long.
 Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000024BDC27B2C0, 48 bytes long.
 Data: <HOME=U:\ProgramD> 48 4F 4D 45 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000024BDC27BBF0, 48 bytes long.
 Data: <TMP=U:\ProgramDa> 54 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x0000024BDC27B790, 48 bytes long.
 Data: <TEMP=U:\ProgramD> 54 45 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000024BDC27BCD0, 48 bytes long.
 Data: <TMPDIR=U:\Progra> 54 4D 50 44 49 52 3D 55 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000024BDE0AB590, 64 bytes long.
 Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000024BDE0BF2F0, 85 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) : {3835157} normal block at 0x0000024BDC24F160, 8 bytes long.
 Data: <  &#133;&#220;K   > 00 00 85 DC 4B 02 00 00 
{3834555} normal block at 0x0000024BDE0C06F0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x0000024BDC24F110, 8 bytes long.
 Data: <Pe &#222;K   > 50 65 10 DE 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000024BDC241A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000024BDC242A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000024BDC258BD0, 16 bytes long.
 Data: <&#248; %&#220;K           > F8 90 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000024BDC257E60, 16 bytes long.
 Data: <&#208; %&#220;K           > D0 90 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024BDC250C80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000024BDC2584A0, 16 bytes long.
 Data: <&#168; %&#220;K           > A8 90 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024BDC2583B0, 16 bytes long.
 Data: <  %&#220;K           > 80 90 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024BDC258180, 16 bytes long.
 Data: <X %&#220;K           > 58 90 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024BDC258D60, 16 bytes long.
 Data: <0 %&#220;K           > 30 90 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024BDC253260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000024BDC258810, 16 bytes long.
 Data: <8 $&#220;K           > 38 0B 24 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024BDC2518E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000024BDC257E10, 16 bytes long.
 Data: <  $&#220;K           > 10 0B 24 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024BDC2582C0, 16 bytes long.
 Data: <&#232; $&#220;K           > E8 0A 24 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024BDC2586D0, 16 bytes long.
 Data: <&#192; $&#220;K           > C0 0A 24 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024BDC2589F0, 16 bytes long.
 Data: <  $&#220;K           > 98 0A 24 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024BDC258090, 16 bytes long.
 Data: <p $&#220;K           > 70 0A 24 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024BDC258CC0, 16 bytes long.
 Data: <H $&#220;K           > 48 0A 24 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024BDC250C20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000024BDC258B80, 16 bytes long.
 Data: <  $&#220;K           > 20 0A 24 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024BDC240A20, 320 bytes long.
 Data: < &#139;%&#220;K     %&#220;K   > 80 8B 25 DC 4B 02 00 00 20 0C 25 DC 4B 02 00 00 
{283} normal block at 0x0000024BDC2589A0, 16 bytes long.
 Data: <  %&#220;K           > 10 90 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024BDC257FF0, 16 bytes long.
 Data: <&#232; %&#220;K           > E8 8F 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024BDC250BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000024BDC258950, 16 bytes long.
 Data: <&#192; %&#220;K           > C0 8F 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024BDC250B60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000024BDC258C20, 16 bytes long.
 Data: <  %&#220;K           > 08 8F 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024BDC258B30, 16 bytes long.
 Data: <&#224;&#142;%&#220;K           > E0 8E 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024BDC258720, 16 bytes long.
 Data: <&#184;&#142;%&#220;K           > B8 8E 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024BDC2585E0, 16 bytes long.
 Data: < &#142;%&#220;K           > 90 8E 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024BDC2587C0, 16 bytes long.
 Data: <h&#142;%&#220;K           > 68 8E 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024BDC258270, 16 bytes long.
 Data: <@&#142;%&#220;K           > 40 8E 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024BDC258D10, 16 bytes long.
 Data: <&#192;6%&#220;K           > C0 36 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024BDC2536C0, 40 bytes long.
 Data: <  %&#220;K    &#181; &#222;K   > 10 8D 25 DC 4B 02 00 00 90 B5 0A DE 4B 02 00 00 
{269} normal block at 0x0000024BDC258AE0, 16 bytes long.
 Data: < &#142;%&#220;K           > 20 8E 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024BDC258130, 16 bytes long.
 Data: <&#248; %&#220;K           > F8 8D 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024BDC251580, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000024BDC2588B0, 16 bytes long.
 Data: <&#208; %&#220;K           > D0 8D 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024BDC258DD0, 992 bytes long.
 Data: <&#176; %&#220;K     %&#220;K   > B0 88 25 DC 4B 02 00 00 80 15 25 DC 4B 02 00 00 
{101} normal block at 0x0000024BDC251400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000024BDC24EB70, 16 bytes long.
 Data: <P6%&#220;K           > 50 36 25 DC 4B 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000024BDC253650, 40 bytes long.
 Data: <p&#235;$&#220;K     %&#220;K   > 70 EB 24 DC 4B 02 00 00 00 14 25 DC 4B 02 00 00 
{78} normal block at 0x0000024BDC24EA30, 16 bytes long.
 Data: < &#234;&#195;&#162;&#246;           > 80 EA C3 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000024BDC24ECB0, 16 bytes long.
 Data: <@&#233;&#195;&#162;&#246;           > 40 E9 C3 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000024BDC24E7B0, 16 bytes long.
 Data: <&#248;W&#192;&#162;&#246;           > F8 57 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000024BDC24F020, 16 bytes long.
 Data: <&#216;W&#192;&#162;&#246;           > D8 57 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024BDC24E710, 16 bytes long.
 Data: <P &#192;&#162;&#246;           > 50 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024BDC24E8A0, 16 bytes long.
 Data: <0 &#192;&#162;&#246;           > 30 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024BDC24EF30, 16 bytes long.
 Data: <&#224; &#192;&#162;&#246;           > E0 02 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024BDC24EEE0, 16 bytes long.
 Data: <  &#192;&#162;&#246;           > 10 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024BDC24E9E0, 16 bytes long.
 Data: <p &#192;&#162;&#246;           > 70 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024BDC24E3A0, 16 bytes long.
 Data: < &#192;&#190;&#162;&#246;           > 18 C0 BE A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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