Task 38582942

Name HIF2A_A08_A39_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND7657_0
Workunit 31547168
Created 13 Dec 2025, 15:27:20 UTC
Sent 13 Dec 2025, 15:27:21 UTC
Report deadline 18 Dec 2025, 15:27:21 UTC
Received 14 Dec 2025, 0:13:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 526681
Run time 8 hours 46 min 14 sec
CPU time 8 hours 59 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,935.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.37 MB
Peak swap size 15.61 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:31:58 (32624): wrapper (7.9.26016): starting
07:31:58 (32624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A39_0.pdb
QB_A08_A39_0.xml
QB_A08_A39_equil.pdb
QB_A08_A39.inpcrd
QB_A08_A39_input.yaml
QB_A08_A39_mdlambda.pdb
QB_A08_A39_min.pdb
QB_A08_A39_npt.pdb
QB_A08_A39.pdb
QB_A08_A39.prmtop
QB_A08_A39_sys.xml
QB_A08_A39_therm.pdb
run.bat
run.sh
07:32:00 (32624): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:32:00 (32624): 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\46\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\46\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
16:10:50 (32624): C:/Windows/system32/cmd.exe exited; CPU time 32386.078125
16:10:50 (32624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 707618057 bytes.
Dumping objects ->
{3835249} normal block at 0x0000029C376B1E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000029C376B1C50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000029C376B1D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x0000029C376B1E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000029C356590B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x0000029C37661440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000029C37677480, 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) : {3835160} normal block at 0x0000029C3565E940, 8 bytes long.
 Data: <  &#188;5&#156;   > 00 00 BC 35 9C 02 00 00 
{3834545} normal block at 0x0000029C376773D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000029C3565EC10, 8 bytes long.
 Data: <0 k7&#156;   > 30 03 6B 37 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029C3564DA00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029C35648E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000029C3565E8F0, 16 bytes long.
 Data: <&#184;&#248;e5&#156;           > B8 F8 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029C3565E800, 16 bytes long.
 Data: < &#248;e5&#156;           > 90 F8 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029C3565AB80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000029C3565E8A0, 16 bytes long.
 Data: <h&#248;e5&#156;           > 68 F8 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029C3565EF30, 16 bytes long.
 Data: <@&#248;e5&#156;           > 40 F8 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029C3565F2A0, 16 bytes long.
 Data: < &#248;e5&#156;           > 18 F8 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029C3565EE40, 16 bytes long.
 Data: <&#240;&#247;e5&#156;           > F0 F7 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029C35659190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000029C3565ED50, 16 bytes long.
 Data: <8&#135;d5&#156;           > 38 87 64 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029C3565A460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000029C3565F250, 16 bytes long.
 Data: < &#135;d5&#156;           > 10 87 64 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029C3565F200, 16 bytes long.
 Data: <&#232;&#134;d5&#156;           > E8 86 64 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029C3565EAD0, 16 bytes long.
 Data: <&#192;&#134;d5&#156;           > C0 86 64 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029C3565EEE0, 16 bytes long.
 Data: < &#134;d5&#156;           > 98 86 64 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029C3565F1B0, 16 bytes long.
 Data: <p&#134;d5&#156;           > 70 86 64 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029C3565E6C0, 16 bytes long.
 Data: <H&#134;d5&#156;           > 48 86 64 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029C3565AF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000029C3565E670, 16 bytes long.
 Data: < &#134;d5&#156;           > 20 86 64 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029C35648620, 320 bytes long.
 Data: <p&#230;e5&#156;   @&#175;e5&#156;   > 70 E6 65 35 9C 02 00 00 40 AF 65 35 9C 02 00 00 
{270} normal block at 0x0000029C3565F160, 16 bytes long.
 Data: <&#208;&#247;e5&#156;           > D0 F7 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029C3565F390, 16 bytes long.
 Data: <&#168;&#247;e5&#156;           > A8 F7 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029C3565AB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000029C3565F4D0, 16 bytes long.
 Data: < &#247;e5&#156;           > 80 F7 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029C3565A8E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000029C3565ED00, 16 bytes long.
 Data: <&#200;&#246;e5&#156;           > C8 F6 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029C3565E620, 16 bytes long.
 Data: <&#160;&#246;e5&#156;           > A0 F6 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029C3565EC60, 16 bytes long.
 Data: <x&#246;e5&#156;           > 78 F6 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029C3565EBC0, 16 bytes long.
 Data: <P&#246;e5&#156;           > 50 F6 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029C3565E7B0, 16 bytes long.
 Data: <(&#246;e5&#156;           > 28 F6 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029C3565E850, 16 bytes long.
 Data: < &#246;e5&#156;           > 00 F6 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029C3565F110, 16 bytes long.
 Data: <&#224;&#139;e5&#156;           > E0 8B 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029C35658BE0, 40 bytes long.
 Data: < &#241;e5&#156;   @ f7&#156;   > 10 F1 65 35 9C 02 00 00 40 14 66 37 9C 02 00 00 
{256} normal block at 0x0000029C3565F340, 16 bytes long.
 Data: <&#224;&#245;e5&#156;           > E0 F5 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029C3565F0C0, 16 bytes long.
 Data: <&#184;&#245;e5&#156;           > B8 F5 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029C3565AE20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000029C3565F480, 16 bytes long.
 Data: < &#245;e5&#156;           > 90 F5 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029C3565F590, 992 bytes long.
 Data: < &#244;e5&#156;    &#174;e5&#156;   > 80 F4 65 35 9C 02 00 00 20 AE 65 35 9C 02 00 00 
{88} normal block at 0x0000029C3565AA60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000029C3564BF30, 16 bytes long.
 Data: <&#224;&#146;e5&#156;           > E0 92 65 35 9C 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000029C356592E0, 40 bytes long.
 Data: <0&#191;d5&#156;   `&#170;e5&#156;   > 30 BF 64 35 9C 02 00 00 60 AA 65 35 9C 02 00 00 
{65} normal block at 0x0000029C3564C340, 16 bytes long.
 Data: < &#234;Pd&#246;           > 80 EA 50 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029C3564C2A0, 16 bytes long.
 Data: <@&#233;Pd&#246;           > 40 E9 50 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029C3564B990, 16 bytes long.
 Data: <&#248;WMd&#246;           > F8 57 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029C3564C0C0, 16 bytes long.
 Data: <&#216;WMd&#246;           > D8 57 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029C3564C250, 16 bytes long.
 Data: <P Md&#246;           > 50 04 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029C3564C750, 16 bytes long.
 Data: <0 Md&#246;           > 30 04 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029C3564BEE0, 16 bytes long.
 Data: <&#224; Md&#246;           > E0 02 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029C3564C6B0, 16 bytes long.
 Data: <  Md&#246;           > 10 04 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029C3564C7A0, 16 bytes long.
 Data: <p Md&#246;           > 70 04 4D 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029C3564B9E0, 16 bytes long.
 Data: < &#192;Kd&#246;           > 18 C0 4B 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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