Task 38583132

Name HIF2A_A14_A20_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0867_0
Workunit 31547319
Created 13 Dec 2025, 20:06:19 UTC
Sent 13 Dec 2025, 20:06:24 UTC
Report deadline 18 Dec 2025, 20:06:24 UTC
Received 13 Dec 2025, 22:12:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 2 hours 1 min
CPU time 1 hours 41 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,387.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.42 MB
Peak swap size 8.13 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:11:18 (13984): wrapper (7.9.26016): starting
21:11:18 (13984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20_equil.pdb
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20_mdlambda.pdb
QB_A14_A20_min.pdb
QB_A14_A20_npt.pdb
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
QB_A14_A20_therm.pdb
run.bat
run.sh
21:11:19 (13984): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:11:19 (13984): 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
23:11:39 (13984): C:/Windows/system32/cmd.exe exited; CPU time 6068.046875
23:11:39 (13984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 102141405 bytes.
Dumping objects ->
{3835225} normal block at 0x00000188E6205050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000188E6204FE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000188E6204E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000188E6204F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000188E6204F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x00000188E7EC7B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x00000188E7DDED10, 235 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) : {3835136} normal block at 0x00000188E61FD700, 8 bytes long.
 Data: <  ]&#230;    > 00 00 5D E6 88 01 00 00 
{3834543} normal block at 0x00000188E7DDEBE0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000188E61FDD40, 8 bytes long.
 Data: <&#240;C&#245;&#231;    > F0 43 F5 E7 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000188E61F0840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000188E61F21C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000188E6206040, 16 bytes long.
 Data: <(i &#230;            > 28 69 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000188E6205FF0, 16 bytes long.
 Data: < i &#230;            > 00 69 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000188E6200B80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000188E6206590, 16 bytes long.
 Data: <&#216;h &#230;            > D8 68 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000188E6206540, 16 bytes long.
 Data: <&#176;h &#230;            > B0 68 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000188E62064F0, 16 bytes long.
 Data: < h &#230;            > 88 68 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000188E6206130, 16 bytes long.
 Data: <`h &#230;            > 60 68 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000188E62050C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000188E6205FA0, 16 bytes long.
 Data: <&#168;&#252; &#230;            > A8 FC 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000188E6200AC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000188E6205F50, 16 bytes long.
 Data: < &#252; &#230;            > 80 FC 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000188E6205C80, 16 bytes long.
 Data: <X&#252; &#230;            > 58 FC 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000188E62062C0, 16 bytes long.
 Data: <0&#252; &#230;            > 30 FC 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000188E6205F00, 16 bytes long.
 Data: < &#252; &#230;            > 08 FC 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000188E6205910, 16 bytes long.
 Data: <&#224;&#251; &#230;            > E0 FB 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000188E6206180, 16 bytes long.
 Data: <&#184;&#251; &#230;            > B8 FB 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000188E6200A60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000188E62064A0, 16 bytes long.
 Data: < &#251; &#230;            > 90 FB 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000188E61EFB90, 320 bytes long.
 Data: <&#160;d &#230;    `  &#230;    > A0 64 20 E6 88 01 00 00 60 0A 20 E6 88 01 00 00 
{268} normal block at 0x00000188E6206270, 16 bytes long.
 Data: <@h &#230;            > 40 68 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000188E6205C30, 16 bytes long.
 Data: < h &#230;            > 18 68 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000188E6201480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000188E6206090, 16 bytes long.
 Data: <&#240;g &#230;            > F0 67 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000188E6200E80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000188E6206450, 16 bytes long.
 Data: <8g &#230;            > 38 67 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000188E6206400, 16 bytes long.
 Data: < g &#230;            > 10 67 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000188E6205A50, 16 bytes long.
 Data: <&#232;f &#230;            > E8 66 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000188E6205B90, 16 bytes long.
 Data: <&#192;f &#230;            > C0 66 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000188E62063B0, 16 bytes long.
 Data: < f &#230;            > 98 66 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000188E62061D0, 16 bytes long.
 Data: <pf &#230;            > 70 66 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000188E6205960, 16 bytes long.
 Data: <&#160;J &#230;            > A0 4A 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000188E6204AA0, 40 bytes long.
 Data: <`Y &#230;     {&#236;&#231;    > 60 59 20 E6 88 01 00 00 00 7B EC E7 88 01 00 00 
{254} normal block at 0x00000188E62060E0, 16 bytes long.
 Data: <Pf &#230;            > 50 66 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000188E6205BE0, 16 bytes long.
 Data: <(f &#230;            > 28 66 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000188E6200E20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000188E6206360, 16 bytes long.
 Data: < f &#230;            > 00 66 20 E6 88 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000188E6206600, 992 bytes long.
 Data: <`c &#230;       &#230;    > 60 63 20 E6 88 01 00 00 20 0E 20 E6 88 01 00 00 
{86} normal block at 0x00000188E6200D60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000188E61FCF80, 16 bytes long.
 Data: <p&#191; &#230;            > 70 BF 1E E6 88 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000188E61EBF70, 40 bytes long.
 Data: < &#207; &#230;    `  &#230;    > 80 CF 1F E6 88 01 00 00 60 0D 20 E6 88 01 00 00 
{63} normal block at 0x00000188E61FDED0, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000188E61FD9D0, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000188E61FD390, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000188E61FD930, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000188E61FD520, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000188E61FD980, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000188E61FD3E0, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000188E61FD8E0, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000188E61FD660, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000188E61FD7A0, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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