Task 38582462

Name HIF2A_A16_A27_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND4218_0
Workunit 31546772
Created 13 Dec 2025, 5:20:48 UTC
Sent 13 Dec 2025, 5:20:53 UTC
Report deadline 18 Dec 2025, 5:20:53 UTC
Received 13 Dec 2025, 6:49:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647028
Run time 1 hours 28 min 42 sec
CPU time 1 hours 30 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 54,997.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 521.33 MB
Peak swap size 12.93 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:21:43 (36240): wrapper (7.9.26016): starting
06:21:43 (36240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A27_0.pdb
QB_A16_A27_0.xml
QB_A16_A27_equil.pdb
QB_A16_A27.inpcrd
QB_A16_A27_input.yaml
QB_A16_A27_mdlambda.pdb
QB_A16_A27_min.pdb
QB_A16_A27_npt.pdb
QB_A16_A27.pdb
QB_A16_A27.prmtop
QB_A16_A27_sys.xml
QB_A16_A27_therm.pdb
run.bat
run.sh
06:21:44 (36240): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:21:44 (36240): 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
07:48:50 (36240): C:/Windows/system32/cmd.exe exited; CPU time 5433.062500
07:48:50 (36240): 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: 123626387 bytes.
Dumping objects ->
{3835596} normal block at 0x00000189B96DD810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x00000189B78B4E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x00000189B78B4D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835563} normal block at 0x00000189B78B5430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x00000189B78B53C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835521} normal block at 0x00000189B97269E0, 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) : {3835508} normal block at 0x00000189B78AD410, 8 bytes long.
 Data: <  &#133;&#183;&#137;   > 00 00 85 B7 89 01 00 00 
{3833961} normal block at 0x00000189B78ADD20, 8 bytes long.
 Data: <&#176;Mx&#185;&#137;   > B0 4D 78 B9 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000189B78A1870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000189B78A0020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000189B78B6110, 16 bytes long.
 Data: <(l&#139;&#183;&#137;           > 28 6C 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000189B78B5B70, 16 bytes long.
 Data: < l&#139;&#183;&#137;           > 00 6C 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000189B78B0380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000189B78B6070, 16 bytes long.
 Data: <&#216;k&#139;&#183;&#137;           > D8 6B 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000189B78B59E0, 16 bytes long.
 Data: <&#176;k&#139;&#183;&#137;           > B0 6B 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000189B78B5CB0, 16 bytes long.
 Data: < k&#139;&#183;&#137;           > 88 6B 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189B78B5A80, 16 bytes long.
 Data: <`k&#139;&#183;&#137;           > 60 6B 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189B78B4E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000189B78B6200, 16 bytes long.
 Data: <  &#138;&#183;&#137;           > 08 04 8A B7 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000189B78AF480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000189B78B62F0, 16 bytes long.
 Data: <&#224; &#138;&#183;&#137;           > E0 03 8A B7 89 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000189B78B6020, 16 bytes long.
 Data: <&#184; &#138;&#183;&#137;           > B8 03 8A B7 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189B78B5F80, 16 bytes long.
 Data: <  &#138;&#183;&#137;           > 90 03 8A B7 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189B78B5E90, 16 bytes long.
 Data: <h &#138;&#183;&#137;           > 68 03 8A B7 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189B78B5E40, 16 bytes long.
 Data: <@ &#138;&#183;&#137;           > 40 03 8A B7 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189B78B5C10, 16 bytes long.
 Data: <  &#138;&#183;&#137;           > 18 03 8A B7 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000189B78AF840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000189B78B5990, 16 bytes long.
 Data: <&#240; &#138;&#183;&#137;           > F0 02 8A B7 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000189B78A02F0, 320 bytes long.
 Data: < Y&#139;&#183;&#137;   @&#248;&#138;&#183;&#137;   > 90 59 8B B7 89 01 00 00 40 F8 8A B7 89 01 00 00 
{276} normal block at 0x00000189B78B6430, 16 bytes long.
 Data: <@k&#139;&#183;&#137;           > 40 6B 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189B78B5EE0, 16 bytes long.
 Data: < k&#139;&#183;&#137;           > 18 6B 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000189B78AFA20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000189B78B5D00, 16 bytes long.
 Data: <&#240;j&#139;&#183;&#137;           > F0 6A 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000189B78AFB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000189B78B5940, 16 bytes long.
 Data: <8j&#139;&#183;&#137;           > 38 6A 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000189B78B62A0, 16 bytes long.
 Data: < j&#139;&#183;&#137;           > 10 6A 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000189B78B64D0, 16 bytes long.
 Data: <&#232;i&#139;&#183;&#137;           > E8 69 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189B78B6700, 16 bytes long.
 Data: <&#192;i&#139;&#183;&#137;           > C0 69 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189B78B5DA0, 16 bytes long.
 Data: < i&#139;&#183;&#137;           > 98 69 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189B78B5FD0, 16 bytes long.
 Data: <pi&#139;&#183;&#137;           > 70 69 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000189B78B5AD0, 16 bytes long.
 Data: <@P&#139;&#183;&#137;           > 40 50 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000189B78B5040, 40 bytes long.
 Data: <&#208;Z&#139;&#183;&#137;   &#224;ir&#185;&#137;   > D0 5A 8B B7 89 01 00 00 E0 69 72 B9 89 01 00 00 
{262} normal block at 0x00000189B78B6840, 16 bytes long.
 Data: <Pi&#139;&#183;&#137;           > 50 69 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000189B78B6250, 16 bytes long.
 Data: <(i&#139;&#183;&#137;           > 28 69 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000189B78B0020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000189B78B66B0, 16 bytes long.
 Data: < i&#139;&#183;&#137;           > 00 69 8B B7 89 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000189B78B6900, 992 bytes long.
 Data: <&#176;f&#139;&#183;&#137;     &#139;&#183;&#137;   > B0 66 8B B7 89 01 00 00 20 00 8B B7 89 01 00 00 
{94} normal block at 0x00000189B78AF7E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000189B78AD8C0, 16 bytes long.
 Data: < &#225;&#137;&#183;&#137;           > 80 E1 89 B7 89 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000189B789E180, 40 bytes long.
 Data: <&#192;&#216;&#138;&#183;&#137;   &#224;&#247;&#138;&#183;&#137;   > C0 D8 8A B7 89 01 00 00 E0 F7 8A B7 89 01 00 00 
{71} normal block at 0x00000189B78AD910, 16 bytes long.
 Data: < &#234;&#222;&#253;&#246;           > 80 EA DE FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000189B78ADD70, 16 bytes long.
 Data: <@&#233;&#222;&#253;&#246;           > 40 E9 DE FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000189B78AD7D0, 16 bytes long.
 Data: <&#248;W&#219;&#253;&#246;           > F8 57 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189B78AD320, 16 bytes long.
 Data: <&#216;W&#219;&#253;&#246;           > D8 57 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000189B78AD4B0, 16 bytes long.
 Data: <P &#219;&#253;&#246;           > 50 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000189B78ADE60, 16 bytes long.
 Data: <0 &#219;&#253;&#246;           > 30 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000189B78AD780, 16 bytes long.
 Data: <&#224; &#219;&#253;&#246;           > E0 02 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000189B78AD730, 16 bytes long.
 Data: <  &#219;&#253;&#246;           > 10 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189B78ADC30, 16 bytes long.
 Data: <p &#219;&#253;&#246;           > 70 04 DB FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000189B78ADE10, 16 bytes long.
 Data: < &#192;&#217;&#253;&#246;           > 18 C0 D9 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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