Task 38581553

Name HIF2A_A41_A03_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND8223_0
Workunit 31546072
Created 12 Dec 2025, 10:51:59 UTC
Sent 12 Dec 2025, 10:52:07 UTC
Report deadline 17 Dec 2025, 10:52:07 UTC
Received 12 Dec 2025, 13:39:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 558169
Run time 2 hours 45 min 7 sec
CPU time 2 hours 38 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,918.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.36 MB
Peak swap size 9.60 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:53:09 (27112): wrapper (7.9.26016): starting
11:53:09 (27112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
11:53:10 (27112): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:53:10 (27112): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:37:21 (27112): C:/Windows/system32/cmd.exe exited; CPU time 9482.921875
14:37:21 (27112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 197767395 bytes.
Dumping objects ->
{3835487} normal block at 0x00000291C5949240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x00000291C5948EC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x00000291C59492B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835454} normal block at 0x00000291C5949A90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x00000291C5949B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835412} normal block at 0x00000291C76B63E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835401} normal block at 0x00000291C597DC10, 141 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) : {3835398} normal block at 0x00000291C591D520, 8 bytes long.
 Data: <  &#233;&#197;&#145;   > 00 00 E9 C5 91 02 00 00 
{3834667} normal block at 0x00000291C597E5D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x00000291C591DAC0, 8 bytes long.
 Data: < Eq&#199;&#145;   > 20 45 71 C7 91 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000291C5910D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000291C59128A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000291C5926310, 16 bytes long.
 Data: <&#168;k&#146;&#197;&#145;           > A8 6B 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000291C59262C0, 16 bytes long.
 Data: < k&#146;&#197;&#145;           > 80 6B 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000291C5921CE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000291C59261D0, 16 bytes long.
 Data: <Xk&#146;&#197;&#145;           > 58 6B 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000291C5926090, 16 bytes long.
 Data: <0k&#146;&#197;&#145;           > 30 6B 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000291C5925AF0, 16 bytes long.
 Data: < k&#146;&#197;&#145;           > 08 6B 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000291C59264A0, 16 bytes long.
 Data: <&#224;j&#146;&#197;&#145;           > E0 6A 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000291C5923E30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000291C5926450, 16 bytes long.
 Data: <h+&#145;&#197;&#145;           > 68 2B 91 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000291C59219E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000291C5925FA0, 16 bytes long.
 Data: <@+&#145;&#197;&#145;           > 40 2B 91 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000291C5925F00, 16 bytes long.
 Data: < +&#145;&#197;&#145;           > 18 2B 91 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000291C5925910, 16 bytes long.
 Data: <&#240;*&#145;&#197;&#145;           > F0 2A 91 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000291C5925C80, 16 bytes long.
 Data: <&#200;*&#145;&#197;&#145;           > C8 2A 91 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000291C59258C0, 16 bytes long.
 Data: <&#160;*&#145;&#197;&#145;           > A0 2A 91 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000291C5926130, 16 bytes long.
 Data: <x*&#145;&#197;&#145;           > 78 2A 91 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000291C5921440, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000291C5926040, 16 bytes long.
 Data: <P*&#145;&#197;&#145;           > 50 2A 91 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000291C5912A50, 320 bytes long.
 Data: <@`&#146;&#197;&#145;   @ &#146;&#197;&#145;   > 40 60 92 C5 91 02 00 00 40 14 92 C5 91 02 00 00 
{281} normal block at 0x00000291C5925C30, 16 bytes long.
 Data: <&#192;j&#146;&#197;&#145;           > C0 6A 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000291C5926590, 16 bytes long.
 Data: < j&#146;&#197;&#145;           > 98 6A 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000291C5921800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000291C5925EB0, 16 bytes long.
 Data: <pj&#146;&#197;&#145;           > 70 6A 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000291C5921080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000291C5925AA0, 16 bytes long.
 Data: <&#184;i&#146;&#197;&#145;           > B8 69 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000291C5925BE0, 16 bytes long.
 Data: < i&#146;&#197;&#145;           > 90 69 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000291C5926180, 16 bytes long.
 Data: <hi&#146;&#197;&#145;           > 68 69 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000291C5925A50, 16 bytes long.
 Data: <@i&#146;&#197;&#145;           > 40 69 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000291C59267C0, 16 bytes long.
 Data: < i&#146;&#197;&#145;           > 18 69 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000291C5925F50, 16 bytes long.
 Data: <&#240;h&#146;&#197;&#145;           > F0 68 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000291C5926630, 16 bytes long.
 Data: <@:&#146;&#197;&#145;           > 40 3A 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000291C5923A40, 40 bytes long.
 Data: <0f&#146;&#197;&#145;   &#224;ck&#199;&#145;   > 30 66 92 C5 91 02 00 00 E0 63 6B C7 91 02 00 00 
{267} normal block at 0x00000291C59259B0, 16 bytes long.
 Data: <&#208;h&#146;&#197;&#145;           > D0 68 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000291C5926360, 16 bytes long.
 Data: <&#168;h&#146;&#197;&#145;           > A8 68 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000291C5921380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000291C5925E60, 16 bytes long.
 Data: < h&#146;&#197;&#145;           > 80 68 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000291C5926880, 992 bytes long.
 Data: <`^&#146;&#197;&#145;     &#146;&#197;&#145;   > 60 5E 92 C5 91 02 00 00 80 13 92 C5 91 02 00 00 
{99} normal block at 0x00000291C59211A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000291C591DBB0, 16 bytes long.
 Data: < ;&#146;&#197;&#145;           > 20 3B 92 C5 91 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000291C5923B20, 40 bytes long.
 Data: <&#176;&#219;&#145;&#197;&#145;   &#160; &#146;&#197;&#145;   > B0 DB 91 C5 91 02 00 00 A0 11 92 C5 91 02 00 00 
{76} normal block at 0x00000291C591D7F0, 16 bytes long.
 Data: < &#234;W &#247;           > 80 EA 57 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000291C591D3E0, 16 bytes long.
 Data: <@&#233;W &#247;           > 40 E9 57 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000291C591D430, 16 bytes long.
 Data: <&#248;WT &#247;           > F8 57 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000291C591D4D0, 16 bytes long.
 Data: <&#216;WT &#247;           > D8 57 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000291C591DB60, 16 bytes long.
 Data: <P T &#247;           > 50 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000291C591D390, 16 bytes long.
 Data: <0 T &#247;           > 30 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000291C591D200, 16 bytes long.
 Data: <&#224; T &#247;           > E0 02 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000291C591D890, 16 bytes long.
 Data: <  T &#247;           > 10 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000291C591D340, 16 bytes long.
 Data: <p T &#247;           > 70 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000291C591DF70, 16 bytes long.
 Data: < &#192;R &#247;           > 18 C0 52 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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